From ef0f9c0451c2ffd425d035c50513f1e92f61504f Mon Sep 17 00:00:00 2001 From: Gareth Tribello Date: Fri, 29 Jun 2018 12:26:19 +0100 Subject: [PATCH 01/72] First attempt at permanent PLUMED interface --- doc/src/fix_plumed.html | 118 +++++++ src/.gitignore | 5 + src/USER-PLUMED/Install.sh | 39 +++ src/USER-PLUMED/Plumed.cpp | 471 +++++++++++++++++++++++++++ src/USER-PLUMED/Plumed.h | 577 +++++++++++++++++++++++++++++++++ src/USER-PLUMED/Plumed.inc | 3 + src/USER-PLUMED/README | 55 ++++ src/USER-PLUMED/fix_plumed.cpp | 291 +++++++++++++++++ src/USER-PLUMED/fix_plumed.h | 53 +++ 9 files changed, 1612 insertions(+) create mode 100644 doc/src/fix_plumed.html create mode 100755 src/USER-PLUMED/Install.sh create mode 100644 src/USER-PLUMED/Plumed.cpp create mode 100644 src/USER-PLUMED/Plumed.h create mode 100644 src/USER-PLUMED/Plumed.inc create mode 100644 src/USER-PLUMED/README create mode 100644 src/USER-PLUMED/fix_plumed.cpp create mode 100644 src/USER-PLUMED/fix_plumed.h diff --git a/doc/src/fix_plumed.html b/doc/src/fix_plumed.html new file mode 100644 index 0000000000..4342403e84 --- /dev/null +++ b/doc/src/fix_plumed.html @@ -0,0 +1,118 @@ + +
LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Commands +
+ + + + + + +
+ +

fix plumed command +

+

Syntax: +

+
fix ID group-ID plumed keyword value ...
+
+ +

Examples: +

+
+  fix pl all plumed all plumed plumedfile plumed.dat outfile p.log 
+
+

Description: +

+

+This fix instructs LAMMPS to call the PLUMED library, which allows one +to perform various forms of trajectory analysis on the fly and to also use +methods such as umbrella sampling and metadynamics to enhance the sampling of +phase space. +

+

The documentation included here only describes the fix plumed command. This command +is LAMMPS specific whereas most of the functionality implemented in PLUMED will work with a +range of MD codes and also when PLUMED is used as a stand alone code. The full documentation +for PLUMED is available at this website +

+

The PLUMED library is developed at https://github.com/plumed/plumed2 +A detailed discussion of the code can be found in (PLUMED). +

+

There are some example scripts for using this package with LAMMPS in the +examples/USER/plumed directory. +

+
+ +

The command to call PLUMED above is reasonably self explanatory. Within the input file +for lammps the user is required to specify the input file for PLUMED and a file on which +to output the PLUMED log. The user must specify both of these arguments every time +PLUMED is to be used. Furthermore, the fix plumed command should appear in the LAMMPS input +file after the relevant input paramters (e.g. the timestep) have been set. +

+

The group-ID entry is ignored. LAMMPS will always pass all the atoms to PLUMED +and there can only be one instance of the plumed fix at a time. The plumed fix communicates +the minimum amount of information required and the PLUMED supports multiple, completely +independent collective variables, multiple independent biases and multiple independent forms of analysis. +There is thus really no restriction in functionality by only allowing only one plumed fix in the LAMMPS input. +

+

The plumedfile keyword allows the user to specify the name of the PLUMED input file. +Instructions as to what should be included in a plumed input file can be found in the +documentation for PLUMED. +

+

The outfile keyword allows the user to specify the name of a file on which to output +the PLUMED log. This log file normally just parots the information that is contained in the input +file. The names of the files on which the results from the various analyses that have been performed +using PLUMED will be specified by the user in the PLUMED input file. +

+

Restart, fix_modify, output, run start/stop, minimize info: +

+

+When performing a restart of a calculation that involves PLUMED you must include a RESTART command +in the PLUMED input file as detailed in the PLUMED documentation. When the restart +command is found in the PLUMED input PLUMED will append to the files that were generated in the run +that was performed previously. Furthermore, any history dependent bias potentials that were accumulated in +previous calculations will be read in when the restart command is included in the PLUMED input. +

+

The fix_modify energy option is not supported by this fix. +

+

Nothing is computed by this fix that can be accessed by any of the +output commands within LAMMPS. All the quantities +of interest can be output by commands that are native to PLUMED, however. +

+

Restrictions: +

+

This fix is part of the USER-PLUMED package. It is only enabled if +LAMMPS was built with that package. See the Making +LAMMPS section for more info. +

+

There can only be one plumed fix active at a time. Since the interface +communicates only the minimum amount of information and since the PLUMED module +itself can handle an arbitrary number of analysis and biasing methods, this is +not a limitation of functionality. +

+

Related commands: +

+

fix smd +

fix colvars +

+

Default: +

+

The default options are plumedfile = NULL and outfile = NULL +

+
+ + + +

(PLUMED) G.A. Tribello, M. Bonomi, D. Branduardi, C. Camilloni and G. Bussi, Comp. Phys. Comm 185, 604 (2014) DOI:https://doi.org/10.1016/j.cpc.2013.09.018 +

+ + diff --git a/src/.gitignore b/src/.gitignore index 92933ce5ee..b84ab65787 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -53,6 +53,11 @@ /colvarproxy_lammps_version.h /fix_colvars.cpp /fix_colvars.h +/fix_plumed.cpp +/fix_plumed.h +/Plumed.cpp +/Plumed.h +/Plumed.inc /dump_molfile.cpp /dump_molfile.h /molfile_interface.cpp diff --git a/src/USER-PLUMED/Install.sh b/src/USER-PLUMED/Install.sh new file mode 100755 index 0000000000..3e0bef56ca --- /dev/null +++ b/src/USER-PLUMED/Install.sh @@ -0,0 +1,39 @@ +# Install/unInstall package files in LAMMPS +# edit 2 Makefile.package files to include/exclude ATC info + +if (test $1 = 1) then + + if (test -e ../Makefile.package) then + sed -i -e 's|^PKG_LIB =[ \t]*|& $(PLUMED_LOAD) |' ../Makefile.package + fi + + if (test -e ../Makefile.package.settings) then + # multiline form needed for BSD sed on Macs + sed -i -e '4 i \ +include ..\/Plumed.inc +' ../Makefile.package.settings + fi + + cp fix_plumed.cpp .. + cp fix_plumed.h .. + cp Plumed.h .. + cp Plumed.cpp .. + cp Plumed.inc .. + +elif (test $1 = 0) then + + if (test -e ../Makefile.package) then + sed -i -e 's/[^ \t]* \$(PLUMED_LOAD)[^ \t]* //' ../Makefile.package + fi + + if (test -e ../Makefile.package.settings) then + sed -i -e '/^include.*Plumed\.inc.*$/d' ../Makefile.package.settings + fi + + rm -f ../fix_plumed.cpp + rm -f ../fix_plumed.h + rm -f ../Plumed.h + rm -f ../Plumed.cpp + rm -f ../Plumed.inc + +fi diff --git a/src/USER-PLUMED/Plumed.cpp b/src/USER-PLUMED/Plumed.cpp new file mode 100644 index 0000000000..f279c4a0eb --- /dev/null +++ b/src/USER-PLUMED/Plumed.cpp @@ -0,0 +1,471 @@ +/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Copyright (c) 2011-2018 The plumed team + (see the PEOPLE file at the root of the distribution for a list of names) + + See http://www.plumed.org for more information. + + This file is part of plumed, version 2. + + plumed is free software: you can redistribute it and/or modify + it under the terms of the GNU Lesser General Public License as published by + the Free Software Foundation, either version 3 of the License, or + (at your option) any later version. + + plumed is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU Lesser General Public License for more details. + + You should have received a copy of the GNU Lesser General Public License + along with plumed. If not, see . ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ +#include "Plumed.h" + +#ifdef __PLUMED_HAS_DLOPEN +#include +#endif +#include +#include +#include +#include +#include + +/* DECLARATION USED ONLY IN THIS FILE */ + +#ifdef __cplusplus +extern "C" { +#endif + +/** + Function pointer to plumed_create +*/ + +typedef void*(*plumed_create_pointer)(void); +/** + Function pointer to plumed_cmd +*/ +typedef void(*plumed_cmd_pointer)(void*,const char*,const void*); + +/** + Function pointer to plumed_finalize +*/ +typedef void(*plumed_finalize_pointer)(void*); + +/** + Holder for plumedmain function pointers. +*/ +typedef struct { + plumed_create_pointer create; + plumed_cmd_pointer cmd; + plumed_finalize_pointer finalize; +} plumed_plumedmain_function_holder; + +/** + Holder for plumed symbol table. +*/ +typedef struct { + int version; + plumed_plumedmain_function_holder functions; +} plumed_symbol_table_type; + +/** + Register for plumedmain function pointers +*/ +plumed_plumedmain_function_holder* plumed_kernel_register(const plumed_plumedmain_function_holder*); + +#ifdef __PLUMED_STATIC_KERNEL +/* Real interface */ +void*plumed_plumedmain_create(void); +void plumed_plumedmain_cmd(void*,const char*,const void*); +void plumed_plumedmain_finalize(void*); +#else +/* dummy interface */ +void*plumed_dummy_create(void); +void plumed_dummy_cmd(void*,const char*,const void*); +void plumed_dummy_finalize(void*); +#endif + +#ifdef __cplusplus +} +#endif + +/* END OF DECLARATION USED ONLY IN THIS FILE */ + +/* These are the dummy routines which are used when plumed is not available */ + +#ifdef __PLUMED_STATIC_KERNEL + +static int installed=1; + +#else + +static int installed=0; + +static int dummy; + +void*plumed_dummy_create(void) { + return (void*)&dummy; +} + +void plumed_dummy_cmd(void*p,const char*key,const void*val) { + (void) p; /* avoid warning on unused parameter */ + (void) key; /* avoid warning on unused parameter */ + (void) val; /* avoid warning on unused parameter */ + fprintf(stderr,"+++ ERROR: you are trying to use plumed, but it is not available +++\n"); + fprintf(stderr,"+++ Check your PLUMED_KERNEL environment variable +++\n"); + exit(1); +} + +void plumed_dummy_finalize(void*p) { + (void) p; /* avoid warning on unused parameter */ +} + +#endif + +plumed_plumedmain_function_holder* plumed_kernel_register(const plumed_plumedmain_function_holder* f) { + /* + Argument f is present for historical reasons but ignored in PLUMED>=2.5. + */ + if(f) { + if(getenv("PLUMED_LOAD_DEBUG")) { + fprintf(stderr,"+++ Ignoring registration at %p (%p,%p,%p) +++\n",(void*)f,(void*)f->create,(void*)f->cmd,(void*)f->finalize); + } + } +#ifdef __PLUMED_STATIC_KERNEL + /* + When __PLUMED_STATIC_KERNEL is defined, the function holder is initialized + to statically bound plumed_plumedmain_create, plumed_plumedmain_cmd, plumed_plumedmain_finalize and + cannot be changed. This saves from mis-set values for PLUMED_KERNEL. + */ + static plumed_plumedmain_function_holder g= {plumed_plumedmain_create,plumed_plumedmain_cmd,plumed_plumedmain_finalize}; +#else + /* + On the other hand, for runtime binding, we use dlsym to find the relevant functions. + Notice that as of PLUMED 2.5 self registration of the kernel is ignored, so argument f + is not used anymore. + Also notice that we should put some guard here for safe multithread calculations. + */ + static plumed_plumedmain_function_holder g= {plumed_dummy_create,plumed_dummy_cmd,plumed_dummy_finalize}; + static int first=1; +#ifdef __PLUMED_HAS_DLOPEN + const char* path; + char* pathcopy; + void* p; + char* pc; + plumed_symbol_table_type* plumed_symbol_table_ptr; + plumed_plumedmain_function_holder functions; + char* debug; + size_t strlenpath; + int dlopenmode; + /* + f==NULL is required here otherwise we would enter this block a second time + when plumed_kernel_register is called by the just loaded shared library. + */ + if(first && f==NULL) { + path=getenv("PLUMED_KERNEL"); + debug=getenv("PLUMED_LOAD_DEBUG"); +#ifdef __PLUMED_DEFAULT_KERNEL + /* + This variable allows a default path for the kernel to be hardcoded. + Can be useful for hardcoding the predefined plumed location + still allowing the user to override this choice setting PLUMED_KERNEL. + The path should be chosen at compile time adding e.g. + -D__PLUMED_DEFAULT_KERNEL=/opt/local/lib/libplumed.dylib + */ + /* This is required to add quotes */ +#define PLUMED_QUOTE_DIRECT(name) #name +#define PLUMED_QUOTE(macro) PLUMED_QUOTE_DIRECT(macro) + if(! (path && (*path) )) path=PLUMED_QUOTE(__PLUMED_DEFAULT_KERNEL); +#endif + if(path && (*path)) { + fprintf(stderr,"+++ Loading the PLUMED kernel runtime +++\n"); + fprintf(stderr,"+++ PLUMED_KERNEL=\"%s\" +++\n",path); + if(getenv("PLUMED_LOAD_NAMESPACE") && !strcmp(getenv("PLUMED_LOAD_NAMESPACE"),"LOCAL")) { + dlopenmode=RTLD_NOW|RTLD_LOCAL; + if(debug) fprintf(stderr,"+++ Loading with mode RTLD_NOW|RTLD_LOCAL +++\n"); + } else { + dlopenmode=RTLD_NOW|RTLD_GLOBAL; + if(debug) fprintf(stderr,"+++ Loading with mode RTLD_NOW|RTLD_GLOBAL +++\n"); + } + p=dlopen(path,dlopenmode); + if(!p) { + /* + Something went wrong. We try to remove "Kernel" string from the PLUMED_KERNEL variable + and load directly the shared library. Notice that this particular path is only expected + to be necessary when using PLUMED<=2.4 and the symbols in the main executable are + not visible. All the other cases (either PLUMED>=2.5 or symbols in the main executable visible) + should work correctly without entering here. + */ + fprintf(stderr,"+++ An error occurred. Message from dlopen(): %s +++\n",dlerror()); + strlenpath=strlen(path); + pathcopy=(char*) malloc(strlenpath+1); + strncpy(pathcopy,path,strlenpath+1); + pc=pathcopy+strlenpath-6; + while(pc>=pathcopy && memcmp(pc,"Kernel",6)) pc--; + if(pc>=pathcopy) { + memmove(pc, pc+6, strlen(pc)-5); + fprintf(stderr,"+++ Trying %s +++\n",pathcopy); + p=dlopen(pathcopy,dlopenmode); + if(!p) fprintf(stderr,"+++ An error occurred. Message from dlopen(): %s +++\n",dlerror()); + } + free(pathcopy); + } + if(p) { + functions.create=NULL; + functions.cmd=NULL; + functions.finalize=NULL; + /* + If the library was loaded, use dlsym to initialize pointers. + Notice that as of PLUMED 2.5 we ignore self registrations. + Pointers are searched in the form of a single pointer to a structure, which + is the standard way in PLUMED 2.5, as well as using alternative names used in + PLUMED 2.0 to 2.4 (e.g. plumedmain_create) and in some intermediate versions between + PLUMED 2.4 and 2.5 (e.g. plumed_plumedmain_create). The last chance is probably + unnecessary and might be removed at some point. + */ + plumed_symbol_table_ptr=(plumed_symbol_table_type*) dlsym(p,"plumed_symbol_table"); + if(plumed_symbol_table_ptr) functions=plumed_symbol_table_ptr->functions; + if(debug && plumed_symbol_table_ptr) { + fprintf(stderr,"+++ plumed_symbol_table version %i found at %p +++\n",plumed_symbol_table_ptr->version,(void*)plumed_symbol_table_ptr); + fprintf(stderr,"+++ plumed_function_pointers found at %p (%p,%p,%p) +++\n",(void*)&plumed_symbol_table_ptr->functions,(void*)functions.create,(void*)functions.cmd,(void*)functions.finalize); + } + + if(!functions.create) { + functions.create=(plumed_create_pointer) dlsym(p,"plumedmain_create"); + if(debug && functions.create) fprintf(stderr,"+++ %s found at %p +++\n","plumedmain_create",(void*)functions.create); + } + if(!functions.create) { + functions.create=(plumed_create_pointer) dlsym(p,"plumed_plumedmain_create"); + if(debug && functions.create) fprintf(stderr,"+++ %s found at %p +++\n","plumed_plumedmain_create",(void*)functions.create); + } + + if(!functions.cmd) { + functions.cmd=(plumed_cmd_pointer) dlsym(p,"plumedmain_cmd"); + if(debug && functions.cmd) fprintf(stderr,"+++ %s found at %p +++\n","plumedmain_cmd",(void*)functions.cmd); + } + if(!functions.cmd) { + functions.cmd=(plumed_cmd_pointer) dlsym(p,"plumed_plumedmain_cmd"); + if(debug && functions.cmd) fprintf(stderr,"+++ %s found at %p +++\n","plumed_plumedmain_cmd",(void*)functions.cmd); + } + + if(!functions.finalize) { + functions.finalize=(plumed_finalize_pointer) dlsym(p,"plumedmain_finalize"); + if(debug && functions.finalize) fprintf(stderr,"+++ %s found at %p +++\n","plumedmain_finalize",(void*)functions.finalize); + } + if(!functions.finalize) { + functions.finalize=(plumed_finalize_pointer) dlsym(p,"plumed_plumedmain_finalize"); + if(debug && functions.finalize) fprintf(stderr,"+++ %s found at %p +++\n","plumed_plumedmain_finalize",(void*)functions.finalize); + } + + if(functions.create && functions.cmd && functions.finalize) { + g=functions; + installed=1; + } else { + if(!functions.create) fprintf(stderr,"+++ pointer to (plumed_)plumedmain_create not found +++\n"); + if(!functions.cmd) fprintf(stderr,"+++ pointer to (plumed_)plumedmain_cmd not found +++\n"); + if(!functions.finalize) fprintf(stderr,"+++ pointer to (plumed_)plumedmain_finalize not found +++\n"); + } + } + } + first=0; + } +#endif +#endif + return &g; +} + +/* C wrappers: */ + +plumed plumed_create(void) { + plumed p; + plumed_plumedmain_function_holder*h=plumed_kernel_register(NULL); + assert(h); + assert(h->create); + p.p=(*(h->create))(); + assert(p.p); + return p; +} + +void plumed_cmd(plumed p,const char*key,const void*val) { + plumed_plumedmain_function_holder*h=plumed_kernel_register(NULL); + assert(p.p); + assert(h); + assert(h->cmd); + (*(h->cmd))(p.p,key,val); +} + +void plumed_finalize(plumed p) { + plumed_plumedmain_function_holder*h=plumed_kernel_register(NULL); + assert(p.p); + assert(h); + assert(h->finalize); + (*(h->finalize))(p.p); + p.p=NULL; +} + +int plumed_installed(void) { + plumed_kernel_register(NULL); + return installed; +} + +/* we declare a Plumed_g_main object here, in such a way that it is always available */ + +static plumed gmain= {NULL}; + +plumed plumed_global(void) { + return gmain; +} + +void plumed_gcreate(void) { + assert(gmain.p==NULL); + gmain=plumed_create(); +} + +void plumed_gcmd(const char*key,const void*val) { + assert(gmain.p); + plumed_cmd(gmain,key,val); +} + +void plumed_gfinalize(void) { + assert(gmain.p); + plumed_finalize(gmain); + gmain.p=NULL; +} + +int plumed_ginitialized(void) { + if(gmain.p) return 1; + else return 0; +} + +void plumed_c2f(plumed p,char*c) { + unsigned i; + unsigned char* cc; + /* + Convert the address stored in p.p into a proper FORTRAN string + made of only ASCII characters. For this to work, the two following + assertions should be satisfied: + */ + assert(CHAR_BIT<=12); + assert(sizeof(p.p)<=16); + + assert(c); + cc=(unsigned char*)&p.p; + for(i=0; i. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ +#ifndef __PLUMED_wrapper_Plumed_h +#define __PLUMED_wrapper_Plumed_h + +/** +\page ReferencePlumedH Reference for interfacing MD codes with PLUMED + + Plumed.h and Plumed.c contain the external plumed interface, which is used to + integrate it with MD engines. This interface is very general, and is expected + not to change across plumed versions. Plumed.c also implements a dummy version + of the interface, so as to allow a code to be fully linked even if the plumed + library is not available yet. These files could be directly included in the official + host MD distribution. In this manner, it will be sufficient to link the plumed + library at link time (on all systems) or directly at runtime (on system where + dynamic loading is enabled) to include plumed features. + + Why is Plumed.c written in C and not C++? The reason is that the resulting Plumed.o + needs to be linked with the host MD code immediately (whereas the rest of plumed + could be linked a posteriori). Imagine the MD code is written in FORTRAN: when we + link the Plumed.o file we would like not to need any C++ library linked. In this + manner, we do not need to know which C++ compiler will be used to compile plumed. + The C++ library is only linked to the "rest" of plumed, which actually use it. + Anyway, Plumed.c is written in such a manner to allow its compilation also in C++ + (C++ is a bit stricter than C; compatibility is checked when PlumedStatic.cpp, + which basically includes Plumed.c, is compiled with the C++ compiler). This will + allow e.g. MD codes written in C++ to just incorporate Plumed.c (maybe renamed into + Plumed.cpp), without the need of configuring a plain C compiler. + + Plumed interface can be used from C, C++ and FORTRAN. Everything concerning plumed + is hidden inside a single object type, which is described in C by a structure + (struct \ref plumed), in C++ by a class (PLMD::Plumed) and in FORTRAN by a + fixed-length string (CHARACTER(LEN=32)). Obviously C++ can use both struct + and class interfaces, but the first should be preferred. The reference interface + is the C one, whereas FORTRAN and C++ interfaces are implemented as wrappers + around it. + + In the C++ interface, all the routines are implemented as methods of PLMD::Plumed. + In the C and FORTRAN interfaces, all the routines are named plumed_*, to + avoid potential name clashes. Notice that the entire plumed library + is implemented in C++, and it is hidden inside the PLMD namespace. + If the used C++ compiler supports C++11, PLMD::Plumed object defines move semantics + so as to be usable in STL containers. That is, you can declare a std::vector. + + Handlers to the plumed object can be converted among different representations, + to allow inter-operability among languages. In C, there are tools to convert + to/from FORTRAN, whereas in C++ there are tools to convert to/from FORTRAN and C. + + These handlers only contain a pointer to the real structure, so that + when a plumed object is brought from one language to another, + it brings a reference to the same environment. + + Moreover, to simplify life in all cases where a single Plumed object is + required for the entire simulation (which covers most of the practical + applications with conventional MD codes) it is possible to take advantage + of a global interface, which is implicitly referring to a unique global instance. + The global object should still be initialized and finalized properly. + + The basic method to send a message to plumed is +\verbatim + (C) plumed_cmd + (C++) PLMD::Plumed::cmd + (FORTRAN) PLUMED_F_CMD +\endverbatim + + To initialize a plumed object, use: +\verbatim + (C) plumed_create + (C++) (constructor of PLMD::Plumed) + (FORTRAN) PLUMED_F_CREATE +\endverbatim + + To finalize it, use +\verbatim + (C) plumed_finalize + (C++) (destructor of PLMD::Plumed) + (FORTRAN) PLUMED_F_FINALIZE +\endverbatim + + To access to the global-object, use +\verbatim + (C) plumed_gcreate, plumed_gfinalize, plumed_gcmd + (C++) PLMD::Plumed::gcreate, PLMD::Plumed::gfinalize, PLMD::Plumed::gcmd + (FORTRAN) PLUMED_F_GCREATE, PLUMED_F_GFINALIZE, PLUMED_F_GCMD +\endverbatim + + To check if the global object has been initialized, use +\verbatim + (C) plumed_ginitialized + (C++) PLMD::Plumed::ginitialized + (FORTRAN) PLUMED_F_GINITIALIZED +\endverbatim + + To check if plumed library is available (this is useful for runtime linking), use +\verbatim + (C) plumed_installed + (C++) PLMD::Plumed::installed + (FORTRAN) PLUMED_F_INSTALLED +\endverbatim + + To convert handlers use +\verbatim + (C) plumed_c2f (C to FORTRAN) + (C) plumed_f2c (FORTRAN to C) + (C++) Plumed(plumed) constructor (C to C++) + (C++) operator plumed() cast (C++ to C) + (C++) Plumed(char*) constructor (FORTRAN to C++) + (C++) toFortran(char*) (C++ to FORTRAN) +\endverbatim + +\verbatim + FORTRAN interface + SUBROUTINE PLUMED_F_INSTALLED(i) + INTEGER, INTENT(OUT) :: i + SUBROUTINE PLUMED_F_GINITIALIZED(i) + INTEGER, INTENT(OUT) :: i + SUBROUTINE PLUMED_F_GCREATE() + SUBROUTINE PLUMED_F_GCMD(key,val) + CHARACTER(LEN=*), INTENT(IN) :: key + UNSPECIFIED_TYPE, INTENT(INOUT) :: val(*) + SUBROUTINE PLUMED_F_GFINALIZE() + SUBROUTINE PLUMED_F_GLOBAL(p) + CHARACTER(LEN=32), INTENT(OUT) :: p + SUBROUTINE PLUMED_F_CREATE(p) + CHARACTER(LEN=32), INTENT(OUT) :: p + SUBROUTINE PLUMED_F_CMD(p,key,val) + CHARACTER(LEN=32), INTENT(IN) :: p + CHARACTER(LEN=*), INTENT(IN) :: key + UNSPECIFIED_TYPE, INTENT(INOUT) :: val(*) + SUBROUTINE PLUMED_F_FINALIZE(p) + CHARACTER(LEN=32), INTENT(IN) :: p +\endverbatim + + The main routine is "cmd", which accepts two arguments: + key is a string containing the name of the command + val is the argument. it is declared const so as to use allow passing const objects, but in practice plumed + is going to modify val in several cases (using a const_cast). + In some cases val can be omitted: just pass a NULL pointer (in C++, val is optional and can be omitted). + The set of possible keys is the real API of the plumed library, and will be expanded with time. + New commands will be added, but backward compatibility will be retained as long as possible. + + To pass plumed a callback function use the following syntax (not available in FORTRAN yet) +\verbatim + plumed_function_holder ff; + ff.p=your_function; + plumed_cmd(plumed,"xxxx",&ff); +\endverbatim + (this is passing the your_function() function to the "xxxx" command) +*/ + +#ifdef __cplusplus +extern "C" { +#endif + +/* Generic function pointer */ +typedef void (*plumed_function_pointer)(void); + +/** + \brief Holder for function pointer. + + To pass plumed a callback function use the following syntax: +\verbatim + plumed_function_holder ff; + ff.p=your_function; + plumed_cmd(plumed,"xxxx",&ff); +\endverbatim + (this is going to pass the your_function() function to the "xxxx" command) +*/ + +typedef struct { + plumed_function_pointer p; +} plumed_function_holder; + +/** + \brief Main plumed object + + This is an object containing a Plumed instance, which should be used in + the MD engine. It should first be initialized with plumed_create(), + then it communicates with the MD engine using plumed_cmd(). Finally, + before the termination, it should be deallocated with plumed_finalize(). + Its interface is very simple and general, and is expected + not to change across plumed versions. See \ref ReferencePlumedH. +*/ +typedef struct { + /** + \private + \brief Void pointer holding the real PlumedMain structure + */ + void*p; +} plumed; + +/** \relates plumed + \brief Constructor + + \return The constructed plumed object +*/ +plumed plumed_create(void); + +/** \relates plumed + \brief Tells p to execute a command + + \param p The plumed object on which command is acting + \param key The name of the command to be executed + \param val The argument. It is declared as const to allow calls like plumed_cmd(p,"A","B"), + but for some choice of key it can change the content +*/ +void plumed_cmd(plumed p,const char*key,const void*val); + +/** \relates plumed + \brief Destructor + + \param p The plumed object to be deallocated +*/ +void plumed_finalize(plumed p); + +/** \relates plumed + \brief Check if plumed is installed (for runtime binding) + + \return 1 if plumed is installed, 0 otherwise +*/ +int plumed_installed(void); + +/** \relates plumed + \brief Retrieves an handler to the global structure. +*/ +plumed plumed_global(void); + +/** \relates plumed + \brief Check if the global interface has been initialized + + \return 1 if plumed has been initialized, 0 otherwise +*/ +int plumed_ginitialized(void); + +/* global C interface, working on a global object */ + +/** \relates plumed + \brief Constructor for the global interface. + + \note Equivalent to plumed_create(), but initialize the static global plumed object +*/ +void plumed_gcreate(void); + +/** \relates plumed + \brief Tells to the global interface to execute a command. + + \param key The name of the command to be executed + \param val The argument. It is declared as const to allow calls like plumed_gcmd("A","B"), + but for some choice of key it can change the content + + \note Equivalent to plumed_cmd(), but acting on the global plumed object. + It thus does not require the plumed object to be specified. +*/ +void plumed_gcmd(const char* key,const void* val); + +/** \relates plumed + \brief Destructor for the global interface. + + \note Equivalent to plumed_finalize(), but acting on the global plumed object. + It thus does not require the plumed object to be specified. +*/ +void plumed_gfinalize(void); + +/* routines to convert char handler from/to plumed objects */ + +/** \related plumed + \brief Converts a C handler to a FORTRAN handler + + \param p The C handler + \param c The FORTRAN handler (a char[32]) + + This function can be used to convert a plumed object created in C to + a plumed handler that can be used in FORTRAN. +\verbatim +#include +int main(int argc,char*argv[]){ + plumed p; + p=plumed_create(); + char fortran_handler[32]; + plumed_c2f(p,fortran_handler); + printf("DEBUG: this is a string representation for the plumed handler: %s\n",fortran_handler); + fortran_routine(fortran_handler); + plumed_finalize(p); + return 0; +} +\endverbatim + Here `fortran_routine` is a routine implemented in FORTRAN that manipulates the + fortran_handler. +*/ +void plumed_c2f(plumed p,char* c); + +/** \related plumed + \brief Converts a FORTRAN handler to a C handler + \param c The FORTRAN handler (a char[32]) + \return The C handler + + This function can be used to convert a plumed object created in FORTRAN + to a plumed handler that can be used in C. +\verbatim +void c_routine(char handler[32]){ + plumed p; + p=plumed_f2c(handler); + plumed_cmd(p,"init",NULL); +} +\endverbatim + Here `c_routine` is a C function that can be called from FORTRAN + and interact with the provided plumed handler. +*/ +plumed plumed_f2c(const char* c); + +#ifdef __cplusplus +} +#endif + +#ifdef __cplusplus + +/* this is to include the NULL pointer */ +#include + +/* C++ interface is hidden in PLMD namespace (same as plumed library) */ +namespace PLMD { + +/** + C++ wrapper for \ref plumed. + + This class provides a C++ interface to PLUMED. +*/ + +class Plumed { + /** + C structure. + */ + plumed main; + /** + keeps track if the object was created from scratch using + the defaults destructor (reference=false) or if it was imported + from C or FORTRAN (reference=true). In the latter case, the + plumed_finalize() method is not called when destructing the object, + since it is expected to be finalized in the C/FORTRAN code + */ + bool reference; +public: + /** + Check if plumed is installed (for runtime binding) + \return true if plumed is installed, false otherwise + \note Equivalent to plumed_installed() but returns a bool + */ + static bool installed(); + /** + Check if global-plumed has been initialized + \return true if global plumed object (see global()) is initialized (i.e. if gcreate() has been + called), false otherwise. + \note Equivalent to plumed_ginitialized() but returns a bool + */ + static bool ginitialized(); + /** + Initialize global-plumed. + \note Equivalent to plumed_gcreate() + */ + static void gcreate(); + /** + Send a command to global-plumed + \param key The name of the command to be executed + \param val The argument. It is declared as const to allow calls like gcmd("A","B"), + but for some choice of key it can change the content + \note Equivalent to plumed_gcmd() + */ + static void gcmd(const char* key,const void* val); + /** + Finalize global-plumed + */ + static void gfinalize(); + /** + Returns the Plumed global object + \return The Plumed global object + */ + static Plumed global(); + /** + Constructor. + \note Performs the same task a plumed_create() + */ + Plumed(); + /** + Clone a Plumed object from a FORTRAN char* handler + \param c The FORTRAN handler (a char[32]). + + \attention The Plumed object created in this manner + will not finalize the corresponding plumed structure. + It is expected that the FORTRAN code calls plumed_c_finalize for it + */ +// to have maximum portability of this file I do not use the explicit keyword here +// I thus add a suppress command for cppcheck +// cppcheck-suppress noExplicitConstructor + Plumed(const char*c); + /** + Clone a Plumed object from a C plumed structure + \param p The C plumed structure. + + \attention The Plumed object created in this manner + will not finalize the corresponding plumed structure. + It is expected that the C code calls plumed_finalize for it + */ +// to have maximum portability of this file I do not use the explicit keyword here +// I thus add a suppress command for cppcheck +// cppcheck-suppress noExplicitConstructor + Plumed(plumed p); +private: + /** Copy constructor is disabled (private and unimplemented) + The problem here is that after copying it will not be clear who is + going to finalize the corresponding plumed structure. + */ + Plumed(const Plumed&); + /** Assignment operator is disabled (private and unimplemented) + The problem here is that after copying it will not be clear who is + going to finalize the corresponding plumed structure. + */ + Plumed&operator=(const Plumed&); +public: + /* + PLUMED 2.4 requires a C++11 compiler. + Anyway, since Plumed.h file might be redistributed with other codes + and it should be possible to combine it with earlier PLUMED versions, + we here explicitly check if C+11 is available before enabling move semantics. + This could still create problems if a compiler 'cheats', setting __cplusplus > 199711L + but not supporting move semantics. Hopefully will not happen! + */ +#if __cplusplus > 199711L + /** Move constructor. + Only if move semantics is enabled. + It allows storing PLMD::Plumed objects in STL containers. + */ + Plumed(Plumed&&); + /** Move assignment. + Only if move semantics is enabled. + */ + Plumed& operator=(Plumed&&); +#endif + /** + Retrieve the C plumed structure for this object + */ + operator plumed()const; + /** + Retrieve a FORTRAN handler for this object + \param c The FORTRAN handler (a char[32]). + */ + void toFortran(char*c)const; + /** + Send a command to this plumed object + \param key The name of the command to be executed + \param val The argument. It is declared as const to allow calls like p.cmd("A","B"), + but for some choice of key it can change the content + \note Equivalent to plumed_cmd() + */ + void cmd(const char*key,const void*val=NULL); + /** + Destructor + + Destructor is virtual so as to allow correct inheritance from Plumed object. + To avoid linking problems with g++, I specify "inline" also here (in principle + it should be enough to specify it down in the definition of the function, but + for some reason that I do not understand g++ does not inline it properly in that + case and complains when Plumed.h is included but Plumed.o is not linked. Anyway, the + way it is done here seems to work properly). + */ + inline virtual ~Plumed(); +}; + +/* All methods are inlined so as to avoid the compilation of an extra c++ file */ + +inline +bool Plumed::installed() { + return plumed_installed(); +} + +inline +Plumed::Plumed(): + main(plumed_create()), + reference(false) +{} + +inline +Plumed::Plumed(const char*c): + main(plumed_f2c(c)), + reference(true) +{} + +inline +Plumed::Plumed(plumed p): + main(p), + reference(true) +{} + +#if __cplusplus > 199711L +inline +Plumed::Plumed(Plumed&& p): + main(p.main), + reference(p.reference) +{} + +inline +Plumed& Plumed::operator=(Plumed&& p) { + main=p.main; + reference=p.reference; + return *this; +} +#endif + +inline +Plumed::operator plumed()const { + return main; +} + +inline +void Plumed::toFortran(char*c)const { + plumed_c2f(main,c); +} + +inline +void Plumed::cmd(const char*key,const void*val) { + plumed_cmd(main,key,val); +} + +inline +Plumed::~Plumed() { + if(!reference)plumed_finalize(main); +} + +inline +bool Plumed::ginitialized() { + return plumed_ginitialized(); +} + +inline +void Plumed::gcreate() { + plumed_gcreate(); +} + +inline +void Plumed::gcmd(const char* key,const void* val) { + plumed_gcmd(key,val); +} + +inline +void Plumed::gfinalize() { + plumed_gfinalize(); +} + +inline +Plumed Plumed::global() { + return plumed_global(); +} + +} + +#endif + + +#endif diff --git a/src/USER-PLUMED/Plumed.inc b/src/USER-PLUMED/Plumed.inc new file mode 100644 index 0000000000..26bc028d66 --- /dev/null +++ b/src/USER-PLUMED/Plumed.inc @@ -0,0 +1,3 @@ +# PLUMED: runtime installation +PLUMED_LOAD= /data/gt/mycodes/plumed2/src/lib/libplumedWrapper.a -ldl +PLUMED_DEPENDENCIES= diff --git a/src/USER-PLUMED/README b/src/USER-PLUMED/README new file mode 100644 index 0000000000..02a0229e57 --- /dev/null +++ b/src/USER-PLUMED/README @@ -0,0 +1,55 @@ +This package implements the "fix plumed" command, which can be used +in a LAMMPS input script. + +The fix allows enhanced sampling methods such as umbrella sampling and +metadynamics to be used. Furthermore, PLUMED can be used to perform a +wide range of analyses on trajectories on the fly as they are generated. + +The package uses the "PLUMED" library, whose source code is not included +in the LAMMPS source code distribution. The files in the USER-PLUMED package +folder implement an interface between LAMMPS and PLUMED, that are written +and maintained by Gareth Tribello (gareth.tribello@gmail.com). + +PLUMED must instead be downloaded and compiled separately to LAMMPS. This building +and compiling of PLUEMD can be done before or after the building of LAMMPS as LAMMPS +calls PLUMED as a dynamic library. If you wish to use PLUMED with LAMMPS, however, +you must run the command: + +make yes-user-plumed + +before compiling LAMMPS. Furthermore, you must ensure that PLUMED is in your +PATH when running a LAMMPS calculation that takes advantage of PLUMED. If +PLUMED is not in the PATH an error will be returned whenever LAMMPS encounters +the fix plumed command in its input. To be clear, however, LAMMPS will run if +it is compiled with fix-plumed enabled on inputs that do not contain a fix +plumed command when PLUMED is not in the PATH. + +More info about the PLUMED library can be found at: + +www.plumed.org + +and in the reference articles: + +PLUMED2: New feathers for an old bird +G.A. Tribello, M. Bonomi, D. Branduardi, C. Camilloni and G. Bussi, +Comp. Phys. Comm 185, 604 (2014) +https://doi.org/10.1016/j.cpc.2013.09.018 + +PLUMED: a portable plugin for free energy calculations with molecular dynamics +M. Bonomi, D. Branduardi, G. Bussi, C. Camilloni, D. Provasi, P. Raiteri, D. Donadio, F. Marinelli, F. Pietrucci, R.A. Broglia and M. Parrinello +Comp. Phys. Comm. 180, 1961 (2009) +https://doi.org/10.1016/j.cpc.2009.05.011 + +Instructions explaining how to use PLUMED and LAMMPS in tandem can be found on the PLUMED website, which also gives +numerous example scripts for PLUMED as well as citations to articles that dcoment the various methods that are +implemented within PLUMED. + +There are also example scripts for using this package in the folder +examples/USER/colvars, as well as on the GitHub page for PLUMED. + +Please contact Gareth Tribello (gareth.tribello@gmail.com) for questions +regarding this package. + +--------------------------------- + +Version: 2016-12-22 diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp new file mode 100644 index 0000000000..91afd367b1 --- /dev/null +++ b/src/USER-PLUMED/fix_plumed.cpp @@ -0,0 +1,291 @@ +#include "math.h" +#include "stdlib.h" +#include "string.h" +#include "atom.h" +#include "update.h" +#include "force.h" +#include "respa.h" +#include "domain.h" +#include "error.h" +#include "group.h" +#include "fix_plumed.h" +#include "universe.h" +#include "compute.h" +#include "modify.h" +#include "pair.h" + +using namespace LAMMPS_NS; +using namespace PLMD; +using namespace FixConst; + +#define INVOKED_SCALAR 1 + +FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), + p(NULL), + nlocal(0), + gatindex(NULL), + masses(NULL), + charges(NULL) +{ +// Not sure this is really necessary: + if (!atom->tag_enable) error->all(FLERR,"fix plumed requires atom tags"); +// Initialize plumed: + p=new PLMD::Plumed; + +// If the -partition option is activated then enable inter-partition communication + if (universe->existflag == 1) { + int me; + MPI_Comm inter_comm; + MPI_Comm_rank(world,&me); + // Change MPI_COMM_WORLD to universe->uworld which seems more appropriate + MPI_Comm_split(universe->uworld,me,0,&inter_comm); + p->cmd("GREX setMPIIntracomm",&world); + if (me == 0) { + // The inter-partition communicator is only defined for the root in + // each partition (a.k.a. world). This is due to the way in which + // it is defined inside plumed. + p->cmd("GREX setMPIIntercomm",&inter_comm); + } + p->cmd("GREX init",NULL); + } + // The general communicator is independent of the existence of partitions, + // if there are partitions, world is defined within each partition, + // whereas if partitions are not defined then world is equal to MPI_COMM_WORLD. + p->cmd("setMPIComm",&world); + +// Set up units +// LAMMPS units wrt kj/mol - nm - ps +// Set up units + + if (force->boltz == 1.0){ +// LAMMPS units lj + p->cmd("setNaturalUnits"); + } else { + double energyUnits=1.0; + double lengthUnits=1.0; + double timeUnits=1.0; + if (force->boltz == 0.0019872067){ +// LAMMPS units real :: kcal/mol; angstrom; fs + energyUnits=4.184; + lengthUnits=0.1; + timeUnits=0.001; + } else if (force->boltz == 8.617343e-5){ +// LAMMPS units metal :: eV; angstrom; ps + energyUnits=96.48530749925792; + lengthUnits=0.1; + timeUnits=1.0; + } else if (force->boltz == 1.3806504e-23){ +// LAMMPS units si :: Joule, m; s + energyUnits=0.001; + lengthUnits=1.e-9; + timeUnits=1.e-12; + } else if (force->boltz == 1.3806504e-16){ +// LAMMPS units cgs :: erg; cms;, s + energyUnits=6.0221418e13; + lengthUnits=1.e-7; + timeUnits=1.e-12; + } else if (force->boltz == 3.16681534e-6){ +// LAMMPS units electron :: Hartree, bohr, fs + energyUnits=2625.5257; + lengthUnits=0.052917725; + timeUnits=0.001; + } else error->all(FLERR,"Odd LAMMPS units, plumed cannot work with that"); + p->cmd("setMDEnergyUnits",&energyUnits); + p->cmd("setMDLengthUnits",&lengthUnits); + p->cmd("setMDTimeUnits",&timeUnits); + } + +// Read fix parameters: + int next=0; + for(int i=3;iexistflag == 1){ + // Each replica writes an independent log file + // with suffix equal to the replica id + char str_num[32], logFile[1024]; + sprintf(str_num,".%d",universe->iworld); + strncpy(logFile,arg[i],1024-32); + strcat(logFile,str_num); + p->cmd("setLogFile",logFile); + next=0; + } else { + // partition option not used + p->cmd("setLogFile",arg[i]); + next=0; + } + } + else if(!strcmp(arg[i],"plumedfile"))next=2; + else if(next==2){ + p->cmd("setPlumedDat",arg[i]); + next=0; + } + else error->all(FLERR,"syntax error in fix plumed - use 'fix name plumed plumedfile plumed.dat outfile plumed.out' "); + } + if(next==1) error->all(FLERR,"missing argument for outfile option"); + if(next==2) error->all(FLERR,"missing argument for plumedfile option"); + + p->cmd("setMDEngine","LAMMPS"); + + int natoms=int(atom->natoms); + p->cmd("setNatoms",&natoms); + + double dt=update->dt; + p->cmd("setTimestep",&dt); + + virial_flag=1; + scalar_flag = 1; + +// This is the real initialization: + p->cmd("init"); + +// Define compute to calculate potential energy + char *id_pe = (char *) "thermo_pe"; + int ipe = modify->find_compute(id_pe); + c_pe = modify->compute[ipe]; + // Trigger computation of potential energy every step + c_pe->addstep(update->ntimestep+1); +} + +FixPlumed::~FixPlumed() +{ + delete p; +} + +int FixPlumed::setmask() +{ + // set with a bitmask how and when apply the force from plumed + int mask = 0; + mask |= POST_FORCE; + mask |= THERMO_ENERGY; + mask |= POST_FORCE_RESPA; + mask |= MIN_POST_FORCE; + return mask; +} + +void FixPlumed::init() +{ + if (strcmp(update->integrate_style,"respa") == 0) + nlevels_respa = ((Respa *) update->integrate)->nlevels; +} + +void FixPlumed::setup(int vflag) +{ + if (strcmp(update->integrate_style,"verlet") == 0) + post_force(vflag); + else { + ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1); + post_force_respa(vflag,nlevels_respa-1,0); + ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1); + } +} + +void FixPlumed::min_setup(int vflag) +{ + post_force(vflag); +} + +void FixPlumed::post_force(int vflag) +{ + int update_gatindex=0; +// Try to find out if the domain decomposition has been updated: + if(nlocal!=atom->nlocal){ + if(charges) delete [] charges; + if(masses) delete [] masses; + if(gatindex) delete [] gatindex; + nlocal=atom->nlocal; + gatindex=new int [nlocal]; + masses=new double [nlocal]; + charges=new double [nlocal]; + update_gatindex=1; + } else { + for(int i=0;itag[i]-1){ + update_gatindex=1; + break; + } + } + } + MPI_Allreduce(MPI_IN_PLACE,&update_gatindex,1,MPI_INT,MPI_SUM,world); + +// In case it has been updated, rebuild the local mass/charges array +// and tell plumed about the change: + if(update_gatindex){ + for(int i=0;itag[i]-1; + masses[i]=atom->mass[atom->type[i]]; + if(atom->q) charges[i]=atom->q[atom->type[i]]; + } + p->cmd("setAtomsNlocal",&nlocal); + p->cmd("setAtomsGatindex",gatindex); + } + + +// set up local virial/box. plumed uses full 3x3 matrices + double virial[3][3]; + for(int i=0;i<3;i++) for(int j=0;j<3;j++) virial[i][j]=0.0; + double box[3][3]; + for(int i=0;i<3;i++) for(int j=0;j<3;j++) box[i][j]=0.0; + box[0][0]=domain->h[0]; + box[1][1]=domain->h[1]; + box[2][2]=domain->h[2]; + box[2][1]=domain->h[3]; + box[2][0]=domain->h[4]; + box[1][0]=domain->h[5]; + +// local variable with timestep: + int step=update->ntimestep; + +// pass all pointers to plumed: + p->cmd("setStep",&step); + p->cmd("setPositions",&atom->x[0][0]); + p->cmd("setBox",&box[0][0]); + p->cmd("setForces",&atom->f[0][0]); + p->cmd("setMasses",&masses[0]); + if(atom->q) p->cmd("setCharges",&charges[0]); + p->cmd("setVirial",&virial[0][0]); + p->cmd("getBias",&bias); + +// pass the energy + double pot_energy = 0.; + c_pe->compute_scalar(); + c_pe->invoked_flag |= INVOKED_SCALAR; + pot_energy = c_pe->scalar; + int nprocs; + // Divide energy by number of processors + // Plumed wants it this way + MPI_Comm_size(world,&nprocs); + pot_energy /= nprocs; + p->cmd("setEnergy",&pot_energy); + // Trigger computation of potential energy every step + c_pe->addstep(update->ntimestep+1); + +// do the real calculation: + p->cmd("calc"); + +// retransform virial to lammps representation: + Fix::virial[0]=-virial[0][0]; + Fix::virial[1]=-virial[1][1]; + Fix::virial[2]=-virial[2][2]; + Fix::virial[3]=-virial[0][1]; + Fix::virial[4]=-virial[0][2]; + Fix::virial[5]=-virial[1][2]; +} + +void FixPlumed::post_force_respa(int vflag, int ilevel, int iloop) +{ + if (ilevel == nlevels_respa-1) post_force(vflag); +} + +void FixPlumed::min_post_force(int vflag) +{ + post_force(vflag); +} + +double FixPlumed::compute_scalar() +{ + return bias; +} + + diff --git a/src/USER-PLUMED/fix_plumed.h b/src/USER-PLUMED/fix_plumed.h new file mode 100644 index 0000000000..055dc6f1d4 --- /dev/null +++ b/src/USER-PLUMED/fix_plumed.h @@ -0,0 +1,53 @@ + +#ifdef FIX_CLASS + +FixStyle(plumed,FixPlumed) + +#else + +#ifndef LMP_FIX_PLUMED_H +#define LMP_FIX_PLUMED_H + +#include "fix.h" +#include "compute.h" +// the plumed header that defines the class// +#include "../Plumed.h" + +namespace LAMMPS_NS { + +class FixPlumed : public Fix { + public: + FixPlumed(class LAMMPS *, int, char **); + ~FixPlumed(); + int setmask(); + void init(); + void setup(int); + void min_setup(int); + void post_force(int); + void post_force_respa(int, int, int); + void min_post_force(int); + double compute_scalar(); + + private: +// pointer to plumed object: + PLMD::Plumed*p; +// number of atoms local to this process: + int nlocal; +// array of atom indexes local to this process: + int*gatindex; +// array of masses for local atoms: + double*masses; +// array of charges for local atoms: + double*charges; +// this is something to enable respa + int nlevels_respa; +// output bias potential + double bias; +// Compute for the energy + class Compute *c_pe; +}; + +}; + +#endif +#endif From f5642ac292b88824c76ef4a566d0d0274ca854c5 Mon Sep 17 00:00:00 2001 From: Gareth Tribello Date: Fri, 29 Jun 2018 16:28:53 +0100 Subject: [PATCH 02/72] Removed reference to local version of PLUMED from interface --- src/USER-PLUMED/Install.sh | 6 ++---- src/USER-PLUMED/Plumed.inc | 3 --- 2 files changed, 2 insertions(+), 7 deletions(-) delete mode 100644 src/USER-PLUMED/Plumed.inc diff --git a/src/USER-PLUMED/Install.sh b/src/USER-PLUMED/Install.sh index 3e0bef56ca..01552d7134 100755 --- a/src/USER-PLUMED/Install.sh +++ b/src/USER-PLUMED/Install.sh @@ -10,7 +10,7 @@ if (test $1 = 1) then if (test -e ../Makefile.package.settings) then # multiline form needed for BSD sed on Macs sed -i -e '4 i \ -include ..\/Plumed.inc +PLUMED_LOAD=Plumed.o -ldl ' ../Makefile.package.settings fi @@ -18,7 +18,6 @@ include ..\/Plumed.inc cp fix_plumed.h .. cp Plumed.h .. cp Plumed.cpp .. - cp Plumed.inc .. elif (test $1 = 0) then @@ -27,13 +26,12 @@ elif (test $1 = 0) then fi if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*Plumed\.inc.*$/d' ../Makefile.package.settings + sed -i -e '/PLUMED_LOAD=Plumed.o -ldl/d' ../Makefile.package.settings fi rm -f ../fix_plumed.cpp rm -f ../fix_plumed.h rm -f ../Plumed.h rm -f ../Plumed.cpp - rm -f ../Plumed.inc fi diff --git a/src/USER-PLUMED/Plumed.inc b/src/USER-PLUMED/Plumed.inc deleted file mode 100644 index 26bc028d66..0000000000 --- a/src/USER-PLUMED/Plumed.inc +++ /dev/null @@ -1,3 +0,0 @@ -# PLUMED: runtime installation -PLUMED_LOAD= /data/gt/mycodes/plumed2/src/lib/libplumedWrapper.a -ldl -PLUMED_DEPENDENCIES= From 9b4452959180bb492f7cf2bccc9e488f046e3014 Mon Sep 17 00:00:00 2001 From: Gareth Tribello Date: Fri, 29 Jun 2018 17:46:51 +0100 Subject: [PATCH 03/72] Added an example --- examples/USER/plumed/data.peptide | 6531 ++++++++++++++++++++++++ examples/USER/plumed/in.peptide-plumed | 40 + examples/USER/plumed/plumed.dat | 6 + 3 files changed, 6577 insertions(+) create mode 100644 examples/USER/plumed/data.peptide create mode 100644 examples/USER/plumed/in.peptide-plumed create mode 100644 examples/USER/plumed/plumed.dat diff --git a/examples/USER/plumed/data.peptide b/examples/USER/plumed/data.peptide new file mode 100644 index 0000000000..f9dfb6e485 --- /dev/null +++ b/examples/USER/plumed/data.peptide @@ -0,0 +1,6531 @@ +LAMMPS Description + + 2004 atoms + 1365 bonds + 786 angles + 207 dihedrals + 12 impropers + + 14 atom types + 18 bond types + 31 angle types + 21 dihedral types + 2 improper types + + 36.840194 64.211560 xlo xhi + 41.013691 68.385058 ylo yhi + 29.768095 57.139462 zlo zhi + +Masses + + 1 12.0110 + 2 12.0110 + 3 15.9990 + 4 1.0080 + 5 14.0070 + 6 12.0110 + 7 12.0110 + 8 12.0110 + 9 15.9990 + 10 1.0080 + 11 1.0080 + 12 32.0660 + 13 16.0000 + 14 1.0100 + +Pair Coeffs + + 1 0.110000 3.563595 0.110000 3.563595 + 2 0.080000 3.670503 0.010000 3.385415 + 3 0.120000 3.029056 0.120000 2.494516 + 4 0.022000 2.351973 0.022000 2.351973 + 5 0.200000 3.296325 0.200000 2.761786 + 6 0.020000 4.053589 0.010000 3.385415 + 7 0.055000 3.875410 0.010000 3.385415 + 8 0.070000 3.550053 0.070000 3.550053 + 9 0.152100 3.153782 0.152100 3.153782 + 10 0.046000 0.400014 0.046000 0.400014 + 11 0.030000 2.420037 0.030000 2.420037 + 12 0.450000 3.563595 0.450000 3.563595 + 13 0.152100 3.150570 0.152100 3.150570 + 14 0.046000 0.400014 0.046000 0.400014 + +Bond Coeffs + + 1 249.999999 1.490000 + 2 620.000001 1.230000 + 3 370.000000 1.345000 + 4 322.000001 1.111000 + 5 319.999999 1.430000 + 6 440.000000 0.997000 + 7 222.500001 1.538000 + 8 330.000001 1.080000 + 9 230.000000 1.490000 + 10 309.000001 1.111000 + 11 305.000000 1.375000 + 12 340.000001 1.080000 + 13 334.300000 1.411000 + 14 545.000001 0.960000 + 15 222.500001 1.530000 + 16 198.000000 1.818000 + 17 239.999999 1.816000 + 18 450.000000 0.957200 + +Angle Coeffs + + 1 33.000000 109.500000 30.000000 2.163000 + 2 50.000000 120.000000 0.000000 0.000000 + 3 34.000000 123.000000 0.000000 0.000000 + 4 80.000000 121.000000 0.000000 0.000000 + 5 80.000000 116.500000 0.000000 0.000000 + 6 80.000000 122.500000 0.000000 0.000000 + 7 35.500000 108.400000 5.400000 1.802000 + 8 50.000000 107.000000 0.000000 0.000000 + 9 70.000000 113.500000 0.000000 0.000000 + 10 48.000000 108.000000 0.000000 0.000000 + 11 35.000000 117.000000 0.000000 0.000000 + 12 51.800000 107.500000 0.000000 0.000000 + 13 33.430000 110.100000 22.530000 2.179000 + 14 52.000000 108.000000 0.000000 0.000000 + 15 50.000000 109.500000 0.000000 0.000000 + 16 35.000000 111.000000 0.000000 0.000000 + 17 45.800000 122.300000 0.000000 0.000000 + 18 49.300000 107.500000 0.000000 0.000000 + 19 40.000000 120.000000 35.000000 2.416200 + 20 30.000000 120.000000 22.000000 2.152500 + 21 45.200000 120.000000 0.000000 0.000000 + 22 65.000000 108.000000 0.000000 0.000000 + 23 35.500000 109.000000 5.400000 1.802000 + 24 36.000000 115.000000 0.000000 0.000000 + 25 58.350000 113.500000 11.160000 2.561000 + 26 58.000000 114.500000 0.000000 0.000000 + 27 26.500000 110.100000 22.530000 2.179000 + 28 34.000000 95.000000 0.000000 0.000000 + 29 46.100000 111.300000 0.000000 0.000000 + 30 51.500000 109.500000 0.000000 0.000000 + 31 55.000000 104.520000 0.000000 0.000000 + +Dihedral Coeffs + + 1 0.200000 1 180 1.000000 + 2 1.800000 1 0 1.000000 + 3 0.000000 1 0 1.000000 + 4 1.600000 1 0 0.500000 + 5 2.500000 2 180 0.500000 + 6 2.500000 2 180 1.000000 + 7 0.600000 1 0 1.000000 + 8 0.200000 3 0 1.000000 + 9 0.230000 2 180 1.000000 + 10 0.040000 3 0 1.000000 + 11 1.400000 1 0 1.000000 + 12 3.100000 2 180 1.000000 + 13 4.200000 2 180 1.000000 + 14 3.100000 2 180 0.500000 + 15 0.990000 2 180 1.000000 + 16 2.400000 2 180 1.000000 + 17 0.195000 3 0 1.000000 + 18 0.240000 1 180 0.500000 + 19 0.370000 3 0 0.500000 + 20 0.280000 3 0 1.000000 + 21 0.010000 3 0 1.000000 + +Improper Coeffs + + 1 120.000000 0.000000 + 2 20.000000 0.000000 + +Atoms + + 1 1 1 0.510 43.99993 58.52678 36.78550 0 0 0 + 2 1 2 -0.270 45.10395 58.23499 35.86693 0 0 0 + 3 1 3 -0.510 43.81519 59.54928 37.43995 0 0 0 + 4 1 4 0.090 45.71714 57.34797 36.13434 0 0 0 + 5 1 4 0.090 45.72261 59.13657 35.67007 0 0 0 + 6 1 4 0.090 44.66624 58.09539 34.85538 0 0 0 + 7 1 5 -0.470 43.28193 57.47427 36.91953 0 0 0 + 8 1 6 0.070 42.07157 57.45486 37.62418 0 0 0 + 9 1 1 0.510 42.19985 57.57789 39.12163 0 0 0 + 10 1 3 -0.510 41.88641 58.62251 39.70398 0 0 0 + 11 1 7 -0.180 41.25052 56.15304 37.41811 0 0 0 + 12 1 8 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199 20 67 68 69 77 + 200 20 67 68 69 76 + 201 20 67 68 69 78 + 202 3 81 79 80 83 + 203 3 81 79 80 84 + 204 3 64 79 80 84 + 205 3 81 79 80 82 + 206 3 64 79 80 83 + 207 3 64 79 80 82 + +Impropers + + 1 2 7 1 8 19 + 2 1 1 2 7 3 + 3 1 9 8 28 10 + 4 2 28 9 29 32 + 5 1 30 29 35 31 + 6 2 35 30 36 39 + 7 1 37 36 42 38 + 8 2 42 37 43 53 + 9 1 44 43 62 45 + 10 2 62 44 63 70 + 11 1 64 63 79 65 + 12 2 79 64 80 81 diff --git a/examples/USER/plumed/in.peptide-plumed b/examples/USER/plumed/in.peptide-plumed new file mode 100644 index 0000000000..40657d987e --- /dev/null +++ b/examples/USER/plumed/in.peptide-plumed @@ -0,0 +1,40 @@ +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +group one id 2 4 5 6 +group two id 80 82 83 84 +group ref id 37 +group colvar union one two ref + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 + +fix 2 all plumed plumedfile plumed.dat outfile p.log +fix 2a ref setforce 0.0 0.0 0.0 + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + +#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +thermo_style custom step temp etotal pe ke epair ebond f_2 +thermo 10 + + +run 100 diff --git a/examples/USER/plumed/plumed.dat b/examples/USER/plumed/plumed.dat new file mode 100644 index 0000000000..cab1b923f4 --- /dev/null +++ b/examples/USER/plumed/plumed.dat @@ -0,0 +1,6 @@ +c1: COM ATOMS=2,4,5,6 +c2: COM ATOMS=80,82,83,84 +d1: DISTANCE ATOMS=c1,37 +d2: DISTANCE ATOMS=c2,37 +h_pot: RESTRAINT ARG=d1,d2 CENTER=1.0,1.0 KAPPA=10,10 +PRINT ARG=d1,d2,h_pot.* From 2c5f2a668398f4d74bf192010df1094a60d8c974 Mon Sep 17 00:00:00 2001 From: Gareth Tribello Date: Mon, 2 Jul 2018 10:22:23 +0100 Subject: [PATCH 04/72] Added running example of PLUMED + LAMMPS Not sure if this has been done correctly. I add both the input and the output --- examples/USER/plumed/colvar | 102 ++++++++++++++++++++++++++++++++ examples/USER/plumed/p.log | 64 ++++++++++++++++++++ examples/USER/plumed/plumed.dat | 4 +- src/USER-PLUMED/fix_plumed.cpp | 18 +++--- src/USER-PLUMED/fix_plumed.h | 2 +- 5 files changed, 178 insertions(+), 12 deletions(-) create mode 100644 examples/USER/plumed/colvar create mode 100644 examples/USER/plumed/p.log diff --git a/examples/USER/plumed/colvar b/examples/USER/plumed/colvar new file mode 100644 index 0000000000..b909300108 --- /dev/null +++ b/examples/USER/plumed/colvar @@ -0,0 +1,102 @@ +#! FIELDS time d1 d2 h_pot.bias h_pot.force2 + 0.000000 0.993491 0.758366 0.292146 5.842921 + 0.002000 0.995476 0.759311 0.289757 5.795146 + 0.004000 0.997617 0.760436 0.286982 5.739638 + 0.006000 0.999849 0.761714 0.283902 5.678045 + 0.008000 1.002126 0.763111 0.280604 5.612077 + 0.010000 1.004429 0.764614 0.277132 5.542631 + 0.012000 1.006758 0.766228 0.273476 5.469523 + 0.014000 1.009119 0.767975 0.269594 5.391885 + 0.016000 1.011514 0.769873 0.265455 5.309099 + 0.018000 1.013929 0.771911 0.261093 5.221860 + 0.020000 1.016331 0.774032 0.256641 5.132826 + 0.022000 1.018671 0.776135 0.252321 5.046430 + 0.024000 1.020900 0.778094 0.248395 4.967894 + 0.026000 1.022979 0.779791 0.245099 4.901982 + 0.028000 1.024903 0.781143 0.242592 4.851832 + 0.030000 1.026700 0.782129 0.240904 4.818078 + 0.032000 1.028430 0.782795 0.239931 4.798623 + 0.034000 1.030167 0.783248 0.239458 4.789166 + 0.036000 1.031975 0.783621 0.239212 4.784241 + 0.038000 1.033897 0.784047 0.238923 4.778459 + 0.040000 1.035930 0.784627 0.238382 4.767647 + 0.042000 1.038033 0.785407 0.237484 4.749678 + 0.044000 1.040121 0.786369 0.236240 4.724809 + 0.046000 1.042091 0.787439 0.234768 4.695368 + 0.048000 1.043837 0.788511 0.233246 4.664919 + 0.050000 1.045280 0.789471 0.231863 4.637266 + 0.052000 1.046388 0.790226 0.230785 4.615694 + 0.054000 1.047178 0.790712 0.230136 4.602723 + 0.056000 1.047712 0.790891 0.230015 4.600302 + 0.058000 1.048083 0.790742 0.230505 4.610102 + 0.060000 1.048397 0.790252 0.231683 4.633662 + 0.062000 1.048754 0.789414 0.233618 4.672352 + 0.064000 1.049236 0.788230 0.236354 4.727083 + 0.066000 1.049892 0.786723 0.239883 4.797654 + 0.068000 1.050741 0.784954 0.244096 4.881918 + 0.070000 1.051768 0.783036 0.248766 4.975312 + 0.072000 1.052946 0.781120 0.253559 5.071179 + 0.074000 1.054246 0.779374 0.258094 5.161873 + 0.076000 1.055648 0.777949 0.262017 5.240331 + 0.078000 1.057143 0.776950 0.265083 5.301665 + 0.080000 1.058728 0.776406 0.267217 5.344336 + 0.082000 1.060397 0.776265 0.268526 5.370525 + 0.084000 1.062135 0.776403 0.269282 5.385630 + 0.086000 1.063918 0.776650 0.269855 5.397095 + 0.088000 1.065713 0.776818 0.270642 5.412845 + 0.090000 1.067486 0.776746 0.271982 5.439646 + 0.092000 1.069203 0.776331 0.274084 5.481685 + 0.094000 1.070839 0.775547 0.276987 5.539735 + 0.096000 1.072370 0.774448 0.280554 5.611090 + 0.098000 1.073779 0.773153 0.284514 5.690279 + 0.100000 1.075049 0.771810 0.288515 5.770295 + 0.102000 1.076167 0.770572 0.292193 5.843867 + 0.104000 1.077116 0.769571 0.295223 5.904455 + 0.106000 1.077882 0.768908 0.297345 5.946904 + 0.108000 1.078459 0.768648 0.298397 5.967949 + 0.110000 1.078853 0.768806 0.298342 5.966843 + 0.112000 1.079090 0.769340 0.297296 5.945926 + 0.114000 1.079219 0.770158 0.295516 5.910315 + 0.116000 1.079303 0.771141 0.293328 5.866561 + 0.118000 1.079415 0.772170 0.291067 5.821338 + 0.120000 1.079622 0.773135 0.289037 5.780735 + 0.122000 1.079971 0.773942 0.287489 5.749783 + 0.124000 1.080476 0.774515 0.286599 5.731971 + 0.126000 1.081103 0.774812 0.286437 5.728730 + 0.128000 1.081783 0.774828 0.286955 5.739101 + 0.130000 1.082421 0.774602 0.287987 5.759744 + 0.132000 1.082925 0.774217 0.289271 5.785430 + 0.134000 1.083230 0.773787 0.290498 5.809961 + 0.136000 1.083320 0.773437 0.291366 5.827324 + 0.138000 1.083229 0.773283 0.291638 5.832753 + 0.140000 1.083032 0.773417 0.291171 5.823427 + 0.142000 1.082825 0.773886 0.289936 5.798729 + 0.144000 1.082697 0.774694 0.288007 5.760150 + 0.146000 1.082716 0.775795 0.285550 5.710997 + 0.148000 1.082911 0.777098 0.282797 5.655945 + 0.150000 1.083267 0.778482 0.280018 5.600355 + 0.152000 1.083739 0.779816 0.277467 5.549332 + 0.154000 1.084258 0.780984 0.275337 5.506735 + 0.156000 1.084764 0.781917 0.273726 5.474524 + 0.158000 1.085215 0.782595 0.272633 5.452651 + 0.160000 1.085600 0.783050 0.271973 5.439463 + 0.162000 1.085939 0.783349 0.271614 5.432288 + 0.164000 1.086269 0.783582 0.271395 5.427907 + 0.166000 1.086632 0.783845 0.271141 5.422814 + 0.168000 1.087062 0.784236 0.270670 5.413403 + 0.170000 1.087575 0.784841 0.269815 5.396302 + 0.172000 1.088169 0.785721 0.268447 5.368936 + 0.174000 1.088827 0.786902 0.266506 5.330122 + 0.176000 1.089527 0.788366 0.264020 5.280397 + 0.178000 1.090249 0.790062 0.261095 5.221908 + 0.180000 1.090983 0.791909 0.257899 5.157988 + 0.182000 1.091725 0.793812 0.254634 5.092674 + 0.184000 1.092478 0.795671 0.251513 5.030265 + 0.186000 1.093252 0.797384 0.248746 4.974922 + 0.188000 1.094056 0.798864 0.246512 4.930235 + 0.190000 1.094906 0.800048 0.244938 4.898769 + 0.192000 1.095809 0.800909 0.244083 4.881658 + 0.194000 1.096763 0.801455 0.243917 4.878336 + 0.196000 1.097747 0.801731 0.244326 4.886516 + 0.198000 1.098716 0.801809 0.245123 4.902456 + 0.200000 1.099614 0.801777 0.246077 4.921541 diff --git a/examples/USER/plumed/p.log b/examples/USER/plumed/p.log new file mode 100644 index 0000000000..c2f2163c83 --- /dev/null +++ b/examples/USER/plumed/p.log @@ -0,0 +1,64 @@ +PLUMED: PLUMED is starting +PLUMED: Version: 2.5.0-dev (git: a10584333) compiled on Jul 2 2018 at 09:29:02 +PLUMED: Please cite this paper when using PLUMED [1] +PLUMED: For further information see the PLUMED web page at http://www.plumed.org +PLUMED: Root: /data/gt/mycodes/plumed2/ +PLUMED: For installed feature, see /data/gt/mycodes/plumed2//src/config/config.txt +PLUMED: Molecular dynamics engine: LAMMPS +PLUMED: Precision of reals: 8 +PLUMED: Running over 1 node +PLUMED: Number of threads: 1 +PLUMED: Cache line size: 512 +PLUMED: Number of atoms: 2004 +PLUMED: File suffix: +PLUMED: FILE: plumed.dat +PLUMED: Action COM +PLUMED: with label c1 +PLUMED: serial associated to this virtual atom is 2005 +PLUMED: of atoms +PLUMED: 2 4 5 6 +PLUMED: broken molecules will be rebuilt assuming atoms are in the proper order +PLUMED: Action COM +PLUMED: with label c2 +PLUMED: serial associated to this virtual atom is 2006 +PLUMED: of atoms +PLUMED: 80 82 83 84 +PLUMED: broken molecules will be rebuilt assuming atoms are in the proper order +PLUMED: Action DISTANCE +PLUMED: with label d1 +PLUMED: between atoms 2005 37 +PLUMED: using periodic boundary conditions +PLUMED: Action DISTANCE +PLUMED: with label d2 +PLUMED: between atoms 2006 37 +PLUMED: using periodic boundary conditions +PLUMED: Action RESTRAINT +PLUMED: with label h_pot +PLUMED: with arguments d1 d2 +PLUMED: added component to this action: h_pot.bias +PLUMED: at 1.000000 1.000000 +PLUMED: with harmonic force constant 10.000000 10.000000 +PLUMED: and linear force constant 0.000000 0.000000 +PLUMED: added component to this action: h_pot.force2 +PLUMED: Action PRINT +PLUMED: with label @5 +PLUMED: with stride 1 +PLUMED: with arguments d1 d2 h_pot.bias h_pot.force2 +PLUMED: on file colvar +PLUMED: with format %f +PLUMED: END FILE: plumed.dat +PLUMED: Timestep: 0.002000 +PLUMED: KbT has not been set by the MD engine +PLUMED: It should be set by hand where needed +PLUMED: Relevant bibliography: +PLUMED: [1] Tribello, Bonomi, Branduardi, Camilloni, and Bussi, Comput. Phys. Commun. 185, 604 (2014) +PLUMED: Please read and cite where appropriate! +PLUMED: Finished setup +PLUMED: Cycles Total Average Minumum Maximum +PLUMED: 1 0.015035 0.015035 0.015035 0.015035 +PLUMED: 1 Prepare dependencies 101 0.000123 0.000001 0.000001 0.000004 +PLUMED: 2 Sharing data 101 0.006837 0.000068 0.000047 0.000891 +PLUMED: 3 Waiting for data 101 0.000967 0.000010 0.000007 0.000041 +PLUMED: 4 Calculating (forward loop) 101 0.001616 0.000016 0.000011 0.000043 +PLUMED: 5 Applying (backward loop) 101 0.002159 0.000021 0.000018 0.000057 +PLUMED: 6 Update 101 0.001059 0.000010 0.000006 0.000086 diff --git a/examples/USER/plumed/plumed.dat b/examples/USER/plumed/plumed.dat index cab1b923f4..d316d4b035 100644 --- a/examples/USER/plumed/plumed.dat +++ b/examples/USER/plumed/plumed.dat @@ -2,5 +2,5 @@ c1: COM ATOMS=2,4,5,6 c2: COM ATOMS=80,82,83,84 d1: DISTANCE ATOMS=c1,37 d2: DISTANCE ATOMS=c2,37 -h_pot: RESTRAINT ARG=d1,d2 CENTER=1.0,1.0 KAPPA=10,10 -PRINT ARG=d1,d2,h_pot.* +h_pot: RESTRAINT ARG=d1,d2 AT=1.0,1.0 KAPPA=10,10 +PRINT ARG=d1,d2,h_pot.* FILE=colvar diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp index 91afd367b1..15753596a5 100644 --- a/src/USER-PLUMED/fix_plumed.cpp +++ b/src/USER-PLUMED/fix_plumed.cpp @@ -223,8 +223,8 @@ void FixPlumed::post_force(int vflag) // set up local virial/box. plumed uses full 3x3 matrices - double virial[3][3]; - for(int i=0;i<3;i++) for(int j=0;j<3;j++) virial[i][j]=0.0; + double plmd_virial[3][3]; + for(int i=0;i<3;i++) for(int j=0;j<3;j++) plmd_virial[i][j]=0.0; double box[3][3]; for(int i=0;i<3;i++) for(int j=0;j<3;j++) box[i][j]=0.0; box[0][0]=domain->h[0]; @@ -244,7 +244,7 @@ void FixPlumed::post_force(int vflag) p->cmd("setForces",&atom->f[0][0]); p->cmd("setMasses",&masses[0]); if(atom->q) p->cmd("setCharges",&charges[0]); - p->cmd("setVirial",&virial[0][0]); + p->cmd("setVirial",&plmd_virial[0][0]); p->cmd("getBias",&bias); // pass the energy @@ -265,12 +265,12 @@ void FixPlumed::post_force(int vflag) p->cmd("calc"); // retransform virial to lammps representation: - Fix::virial[0]=-virial[0][0]; - Fix::virial[1]=-virial[1][1]; - Fix::virial[2]=-virial[2][2]; - Fix::virial[3]=-virial[0][1]; - Fix::virial[4]=-virial[0][2]; - Fix::virial[5]=-virial[1][2]; + Fix::virial[0]=-plmd_virial[0][0]; + Fix::virial[1]=-plmd_virial[1][1]; + Fix::virial[2]=-plmd_virial[2][2]; + Fix::virial[3]=-plmd_virial[0][1]; + Fix::virial[4]=-plmd_virial[0][2]; + Fix::virial[5]=-plmd_virial[1][2]; } void FixPlumed::post_force_respa(int vflag, int ilevel, int iloop) diff --git a/src/USER-PLUMED/fix_plumed.h b/src/USER-PLUMED/fix_plumed.h index 055dc6f1d4..6bd6d59f39 100644 --- a/src/USER-PLUMED/fix_plumed.h +++ b/src/USER-PLUMED/fix_plumed.h @@ -11,7 +11,7 @@ FixStyle(plumed,FixPlumed) #include "fix.h" #include "compute.h" // the plumed header that defines the class// -#include "../Plumed.h" +#include "Plumed.h" namespace LAMMPS_NS { From b299bfa821efe38fc761a15f3eded8820ad22d30 Mon Sep 17 00:00:00 2001 From: Gareth Tribello Date: Mon, 2 Jul 2018 13:58:38 +0100 Subject: [PATCH 05/72] Started adding tests on PLUMED interface --- examples/USER/plumed/check-plumed.sh | 32 ++++++++ examples/USER/plumed/colvar | 102 ------------------------- examples/USER/plumed/in.peptide-plumed | 7 +- examples/USER/plumed/p.log | 64 ---------------- examples/USER/plumed/plumed.dat | 8 +- src/USER-PLUMED/fix_plumed.cpp | 3 + 6 files changed, 44 insertions(+), 172 deletions(-) create mode 100755 examples/USER/plumed/check-plumed.sh delete mode 100644 examples/USER/plumed/colvar delete mode 100644 examples/USER/plumed/p.log diff --git a/examples/USER/plumed/check-plumed.sh b/examples/USER/plumed/check-plumed.sh new file mode 100755 index 0000000000..584b4d3297 --- /dev/null +++ b/examples/USER/plumed/check-plumed.sh @@ -0,0 +1,32 @@ +#!/bin/bash + +# Check PLUMED positions +nlines=`paste plumed.xyz lammps.xyz | awk '{if( $2<$6-0.0001 || $2>$6+0.0001 || $3<$7-0.0001 || $3>$7+0.0001 || $4<$8-0.0002 || $4>$8+0.0002 ) if( $5!="Timestep:" && $1!=2004 ) print $0}' | wc -l` +if [ "$nlines" -gt 0 ] ; then + echo ERROR passing positions from LAMMPS to PLUMED + paste plumed.xyz lammps.xyz | awk '{if( $2<$6-0.0001 || $2>$6+0.0001 || $3<$7-0.0001 || $3>$7+0.0001 || $4<$8-0.0002 || $4>$8+0.0002 ) if( $5!="Timestep:" && $1!=2004 ) print $0, $2-$6, $3-$7, $4-$8}' +fi + +# CHECK PLUMED timestep +tstep=`grep timestep in.peptide-plumed | awk '{print $2}'` +tstep=`echo $tstep \* 0.001 \* 10 | bc -l` +nlines=`wc -l plmd_energy | awk '{print $1}'` + +for ((i=3;i<$nlines;i++)); do + told=`head -n $(($i-1)) plmd_energy | tail -n 1 | awk '{print $1}'` + tnew=`head -n $i plmd_energy | tail -n 1 | awk '{print $1}'` + tdiff=`echo \( $tnew - $told - $tstep \) \> 0 | bc -l` + if [ $tdiff -gt 0 ] ; then + echo ERROR passing timestep from LAMMPS to PLUMED + fi +done + +# Check PLUMED energy +tail -n +2 plmd_energy > plmd_energy2 +nlines=`paste lammps_energy plmd_energy2 | tail -n +2 | awk '{if( $2<$4-0.0001 || $2>$4+0.0001 ) print $0}' | wc -l` +if [ "$nlines" -gt 0 ] ; then + echo ERROR passing potential energy from LAMMPS to PLUMED + paste lammps_energy plmd_energy2 | tail -n +2 | awk '{if( $2<$4-0.0001 || $2>$4+0.0001 ) print $0}' +fi +rm -f plmd_energy2 + diff --git a/examples/USER/plumed/colvar b/examples/USER/plumed/colvar deleted file mode 100644 index b909300108..0000000000 --- a/examples/USER/plumed/colvar +++ /dev/null @@ -1,102 +0,0 @@ -#! FIELDS time d1 d2 h_pot.bias h_pot.force2 - 0.000000 0.993491 0.758366 0.292146 5.842921 - 0.002000 0.995476 0.759311 0.289757 5.795146 - 0.004000 0.997617 0.760436 0.286982 5.739638 - 0.006000 0.999849 0.761714 0.283902 5.678045 - 0.008000 1.002126 0.763111 0.280604 5.612077 - 0.010000 1.004429 0.764614 0.277132 5.542631 - 0.012000 1.006758 0.766228 0.273476 5.469523 - 0.014000 1.009119 0.767975 0.269594 5.391885 - 0.016000 1.011514 0.769873 0.265455 5.309099 - 0.018000 1.013929 0.771911 0.261093 5.221860 - 0.020000 1.016331 0.774032 0.256641 5.132826 - 0.022000 1.018671 0.776135 0.252321 5.046430 - 0.024000 1.020900 0.778094 0.248395 4.967894 - 0.026000 1.022979 0.779791 0.245099 4.901982 - 0.028000 1.024903 0.781143 0.242592 4.851832 - 0.030000 1.026700 0.782129 0.240904 4.818078 - 0.032000 1.028430 0.782795 0.239931 4.798623 - 0.034000 1.030167 0.783248 0.239458 4.789166 - 0.036000 1.031975 0.783621 0.239212 4.784241 - 0.038000 1.033897 0.784047 0.238923 4.778459 - 0.040000 1.035930 0.784627 0.238382 4.767647 - 0.042000 1.038033 0.785407 0.237484 4.749678 - 0.044000 1.040121 0.786369 0.236240 4.724809 - 0.046000 1.042091 0.787439 0.234768 4.695368 - 0.048000 1.043837 0.788511 0.233246 4.664919 - 0.050000 1.045280 0.789471 0.231863 4.637266 - 0.052000 1.046388 0.790226 0.230785 4.615694 - 0.054000 1.047178 0.790712 0.230136 4.602723 - 0.056000 1.047712 0.790891 0.230015 4.600302 - 0.058000 1.048083 0.790742 0.230505 4.610102 - 0.060000 1.048397 0.790252 0.231683 4.633662 - 0.062000 1.048754 0.789414 0.233618 4.672352 - 0.064000 1.049236 0.788230 0.236354 4.727083 - 0.066000 1.049892 0.786723 0.239883 4.797654 - 0.068000 1.050741 0.784954 0.244096 4.881918 - 0.070000 1.051768 0.783036 0.248766 4.975312 - 0.072000 1.052946 0.781120 0.253559 5.071179 - 0.074000 1.054246 0.779374 0.258094 5.161873 - 0.076000 1.055648 0.777949 0.262017 5.240331 - 0.078000 1.057143 0.776950 0.265083 5.301665 - 0.080000 1.058728 0.776406 0.267217 5.344336 - 0.082000 1.060397 0.776265 0.268526 5.370525 - 0.084000 1.062135 0.776403 0.269282 5.385630 - 0.086000 1.063918 0.776650 0.269855 5.397095 - 0.088000 1.065713 0.776818 0.270642 5.412845 - 0.090000 1.067486 0.776746 0.271982 5.439646 - 0.092000 1.069203 0.776331 0.274084 5.481685 - 0.094000 1.070839 0.775547 0.276987 5.539735 - 0.096000 1.072370 0.774448 0.280554 5.611090 - 0.098000 1.073779 0.773153 0.284514 5.690279 - 0.100000 1.075049 0.771810 0.288515 5.770295 - 0.102000 1.076167 0.770572 0.292193 5.843867 - 0.104000 1.077116 0.769571 0.295223 5.904455 - 0.106000 1.077882 0.768908 0.297345 5.946904 - 0.108000 1.078459 0.768648 0.298397 5.967949 - 0.110000 1.078853 0.768806 0.298342 5.966843 - 0.112000 1.079090 0.769340 0.297296 5.945926 - 0.114000 1.079219 0.770158 0.295516 5.910315 - 0.116000 1.079303 0.771141 0.293328 5.866561 - 0.118000 1.079415 0.772170 0.291067 5.821338 - 0.120000 1.079622 0.773135 0.289037 5.780735 - 0.122000 1.079971 0.773942 0.287489 5.749783 - 0.124000 1.080476 0.774515 0.286599 5.731971 - 0.126000 1.081103 0.774812 0.286437 5.728730 - 0.128000 1.081783 0.774828 0.286955 5.739101 - 0.130000 1.082421 0.774602 0.287987 5.759744 - 0.132000 1.082925 0.774217 0.289271 5.785430 - 0.134000 1.083230 0.773787 0.290498 5.809961 - 0.136000 1.083320 0.773437 0.291366 5.827324 - 0.138000 1.083229 0.773283 0.291638 5.832753 - 0.140000 1.083032 0.773417 0.291171 5.823427 - 0.142000 1.082825 0.773886 0.289936 5.798729 - 0.144000 1.082697 0.774694 0.288007 5.760150 - 0.146000 1.082716 0.775795 0.285550 5.710997 - 0.148000 1.082911 0.777098 0.282797 5.655945 - 0.150000 1.083267 0.778482 0.280018 5.600355 - 0.152000 1.083739 0.779816 0.277467 5.549332 - 0.154000 1.084258 0.780984 0.275337 5.506735 - 0.156000 1.084764 0.781917 0.273726 5.474524 - 0.158000 1.085215 0.782595 0.272633 5.452651 - 0.160000 1.085600 0.783050 0.271973 5.439463 - 0.162000 1.085939 0.783349 0.271614 5.432288 - 0.164000 1.086269 0.783582 0.271395 5.427907 - 0.166000 1.086632 0.783845 0.271141 5.422814 - 0.168000 1.087062 0.784236 0.270670 5.413403 - 0.170000 1.087575 0.784841 0.269815 5.396302 - 0.172000 1.088169 0.785721 0.268447 5.368936 - 0.174000 1.088827 0.786902 0.266506 5.330122 - 0.176000 1.089527 0.788366 0.264020 5.280397 - 0.178000 1.090249 0.790062 0.261095 5.221908 - 0.180000 1.090983 0.791909 0.257899 5.157988 - 0.182000 1.091725 0.793812 0.254634 5.092674 - 0.184000 1.092478 0.795671 0.251513 5.030265 - 0.186000 1.093252 0.797384 0.248746 4.974922 - 0.188000 1.094056 0.798864 0.246512 4.930235 - 0.190000 1.094906 0.800048 0.244938 4.898769 - 0.192000 1.095809 0.800909 0.244083 4.881658 - 0.194000 1.096763 0.801455 0.243917 4.878336 - 0.196000 1.097747 0.801731 0.244326 4.886516 - 0.198000 1.098716 0.801809 0.245123 4.902456 - 0.200000 1.099614 0.801777 0.246077 4.921541 diff --git a/examples/USER/plumed/in.peptide-plumed b/examples/USER/plumed/in.peptide-plumed index 40657d987e..2f5e8d026f 100644 --- a/examples/USER/plumed/in.peptide-plumed +++ b/examples/USER/plumed/in.peptide-plumed @@ -35,6 +35,9 @@ fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 thermo_style custom step temp etotal pe ke epair ebond f_2 thermo 10 +dump dd all xyz 10 lammps.xyz +variable step equal step +variable pe equal pe +fix 5 all print 10 "$(v_step) $(v_pe)" file lammps_energy - -run 100 +run 101 diff --git a/examples/USER/plumed/p.log b/examples/USER/plumed/p.log deleted file mode 100644 index c2f2163c83..0000000000 --- a/examples/USER/plumed/p.log +++ /dev/null @@ -1,64 +0,0 @@ -PLUMED: PLUMED is starting -PLUMED: Version: 2.5.0-dev (git: a10584333) compiled on Jul 2 2018 at 09:29:02 -PLUMED: Please cite this paper when using PLUMED [1] -PLUMED: For further information see the PLUMED web page at http://www.plumed.org -PLUMED: Root: /data/gt/mycodes/plumed2/ -PLUMED: For installed feature, see /data/gt/mycodes/plumed2//src/config/config.txt -PLUMED: Molecular dynamics engine: LAMMPS -PLUMED: Precision of reals: 8 -PLUMED: Running over 1 node -PLUMED: Number of threads: 1 -PLUMED: Cache line size: 512 -PLUMED: Number of atoms: 2004 -PLUMED: File suffix: -PLUMED: FILE: plumed.dat -PLUMED: Action COM -PLUMED: with label c1 -PLUMED: serial associated to this virtual atom is 2005 -PLUMED: of atoms -PLUMED: 2 4 5 6 -PLUMED: broken molecules will be rebuilt assuming atoms are in the proper order -PLUMED: Action COM -PLUMED: with label c2 -PLUMED: serial associated to this virtual atom is 2006 -PLUMED: of atoms -PLUMED: 80 82 83 84 -PLUMED: broken molecules will be rebuilt assuming atoms are in the proper order -PLUMED: Action DISTANCE -PLUMED: with label d1 -PLUMED: between atoms 2005 37 -PLUMED: using periodic boundary conditions -PLUMED: Action DISTANCE -PLUMED: with label d2 -PLUMED: between atoms 2006 37 -PLUMED: using periodic boundary conditions -PLUMED: Action RESTRAINT -PLUMED: with label h_pot -PLUMED: with arguments d1 d2 -PLUMED: added component to this action: h_pot.bias -PLUMED: at 1.000000 1.000000 -PLUMED: with harmonic force constant 10.000000 10.000000 -PLUMED: and linear force constant 0.000000 0.000000 -PLUMED: added component to this action: h_pot.force2 -PLUMED: Action PRINT -PLUMED: with label @5 -PLUMED: with stride 1 -PLUMED: with arguments d1 d2 h_pot.bias h_pot.force2 -PLUMED: on file colvar -PLUMED: with format %f -PLUMED: END FILE: plumed.dat -PLUMED: Timestep: 0.002000 -PLUMED: KbT has not been set by the MD engine -PLUMED: It should be set by hand where needed -PLUMED: Relevant bibliography: -PLUMED: [1] Tribello, Bonomi, Branduardi, Camilloni, and Bussi, Comput. Phys. Commun. 185, 604 (2014) -PLUMED: Please read and cite where appropriate! -PLUMED: Finished setup -PLUMED: Cycles Total Average Minumum Maximum -PLUMED: 1 0.015035 0.015035 0.015035 0.015035 -PLUMED: 1 Prepare dependencies 101 0.000123 0.000001 0.000001 0.000004 -PLUMED: 2 Sharing data 101 0.006837 0.000068 0.000047 0.000891 -PLUMED: 3 Waiting for data 101 0.000967 0.000010 0.000007 0.000041 -PLUMED: 4 Calculating (forward loop) 101 0.001616 0.000016 0.000011 0.000043 -PLUMED: 5 Applying (backward loop) 101 0.002159 0.000021 0.000018 0.000057 -PLUMED: 6 Update 101 0.001059 0.000010 0.000006 0.000086 diff --git a/examples/USER/plumed/plumed.dat b/examples/USER/plumed/plumed.dat index d316d4b035..27f4d635fb 100644 --- a/examples/USER/plumed/plumed.dat +++ b/examples/USER/plumed/plumed.dat @@ -1,6 +1,6 @@ +UNITS ENERGY=kcal/mol c1: COM ATOMS=2,4,5,6 c2: COM ATOMS=80,82,83,84 -d1: DISTANCE ATOMS=c1,37 -d2: DISTANCE ATOMS=c2,37 -h_pot: RESTRAINT ARG=d1,d2 AT=1.0,1.0 KAPPA=10,10 -PRINT ARG=d1,d2,h_pot.* FILE=colvar +energy: ENERGY +DUMPATOMS ATOMS=1-2004 FILE=plumed.xyz UNITS=A PRECISION=4 STRIDE=10 +PRINT ARG=energy STRIDE=10 FMT=%8.4f FILE=plmd_energy diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp index 15753596a5..b6af7c691d 100644 --- a/src/USER-PLUMED/fix_plumed.cpp +++ b/src/USER-PLUMED/fix_plumed.cpp @@ -32,6 +32,9 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : if (!atom->tag_enable) error->all(FLERR,"fix plumed requires atom tags"); // Initialize plumed: p=new PLMD::Plumed; +// Check API version + int api_version; p->cmd("getApiVersion",&api_version); + if( api_version!=6 ) error->all(FLERR,"invalid api version for PLUMED"); // If the -partition option is activated then enable inter-partition communication if (universe->existflag == 1) { From 7f5a83cb1ddc1ce1ef1b0066bcdf7bd10ac39f94 Mon Sep 17 00:00:00 2001 From: Gareth Tribello Date: Mon, 2 Jul 2018 17:04:19 +0100 Subject: [PATCH 06/72] Added first go at checks on PLUMED interface to LAMMPS --- examples/USER/plumed/check-plumed.sh | 49 +++++++++++++++++++ examples/USER/plumed/clear-files.sh | 8 +++ examples/USER/plumed/in.peptide-plumed | 1 + .../plumed/in.peptide-plumed-eng-force-plumed | 41 ++++++++++++++++ .../plumed/in.peptide-plumed-engforce-ref | 40 +++++++++++++++ examples/USER/plumed/in.peptide-plumed-expand | 40 +++++++++++++++ .../plumed/in.peptide-plumed-lammps-restraint | 44 +++++++++++++++++ examples/USER/plumed/in.peptide-plumed-npt | 43 ++++++++++++++++ examples/USER/plumed/in.peptide-plumed-npt2 | 43 ++++++++++++++++ .../plumed/in.peptide-plumed-plumed-restraint | 44 +++++++++++++++++ examples/USER/plumed/plumed-eng-ref.dat | 2 + examples/USER/plumed/plumed-engforce.dat | 3 ++ examples/USER/plumed/plumed-expand.dat | 3 ++ examples/USER/plumed/plumed-norestraint.dat | 3 ++ examples/USER/plumed/plumed-restraint.dat | 4 ++ examples/USER/plumed/plumed.dat | 1 + examples/USER/plumed/plumed_npt.dat | 2 + examples/USER/plumed/plumed_npt2.dat | 3 ++ 18 files changed, 374 insertions(+) create mode 100755 examples/USER/plumed/clear-files.sh create mode 100644 examples/USER/plumed/in.peptide-plumed-eng-force-plumed create mode 100644 examples/USER/plumed/in.peptide-plumed-engforce-ref create mode 100644 examples/USER/plumed/in.peptide-plumed-expand create mode 100644 examples/USER/plumed/in.peptide-plumed-lammps-restraint create mode 100644 examples/USER/plumed/in.peptide-plumed-npt create mode 100644 examples/USER/plumed/in.peptide-plumed-npt2 create mode 100644 examples/USER/plumed/in.peptide-plumed-plumed-restraint create mode 100644 examples/USER/plumed/plumed-eng-ref.dat create mode 100644 examples/USER/plumed/plumed-engforce.dat create mode 100644 examples/USER/plumed/plumed-expand.dat create mode 100644 examples/USER/plumed/plumed-norestraint.dat create mode 100644 examples/USER/plumed/plumed-restraint.dat create mode 100644 examples/USER/plumed/plumed_npt.dat create mode 100644 examples/USER/plumed/plumed_npt2.dat diff --git a/examples/USER/plumed/check-plumed.sh b/examples/USER/plumed/check-plumed.sh index 584b4d3297..720bc34400 100755 --- a/examples/USER/plumed/check-plumed.sh +++ b/examples/USER/plumed/check-plumed.sh @@ -1,5 +1,10 @@ #!/bin/bash +LAMMPS=../../../src/lmp_mpi + +# Run first LAMMPS calculation +$LAMMPS < in.peptide-plumed + # Check PLUMED positions nlines=`paste plumed.xyz lammps.xyz | awk '{if( $2<$6-0.0001 || $2>$6+0.0001 || $3<$7-0.0001 || $3>$7+0.0001 || $4<$8-0.0002 || $4>$8+0.0002 ) if( $5!="Timestep:" && $1!=2004 ) print $0}' | wc -l` if [ "$nlines" -gt 0 ] ; then @@ -30,3 +35,47 @@ if [ "$nlines" -gt 0 ] ; then fi rm -f plmd_energy2 +# Check PLMD mass and charge +nlines=`wc -l mq_lammps | awk '{print $1}'` +sline=`grep -n "mass q" mq_lammps | awk '{print $1}' | sed -e s/:ITEM://` +for ((i=$sline+1;i<$nlines;i++)); do + # Mass and charge from LAMMPS + index=`head -n $i mq_lammps | tail -n 1 | awk '{print $1}'` + l_mass=`head -n $i mq_lammps | tail -n 1 | awk '{print $2}'` + l_charge=`head -n $i mq_lammps | tail -n 1 | awk '{print $3}'` + # Mass and charge from PLUMED + p_mass=`head -n $(($index+1)) mq_plumed | tail -n 1 | awk '{print $2}'` + p_charge=`head -n $(($index+1)) mq_plumed | tail -n 1 | awk '{print $3}'` + # Check PLUMED mass is same as lammps mass + mdiff=`echo \( $l_mass - $p_mass \) \> 0 | bc -l` + if [ "$mdiff" -gt 0 ] ; then + echo ERROR passing masses from LAMMPS to PLUMED + fi + # Check PLUMED charge is same as lammps charge + qdiff=`echo \( $l_charge - $p_charge \) \> 0 | bc -l` + if [ "$qdiff" -gt 0 ] ; then + echo ERROR passing charges from LAMMPS to PLUMED + fi +done + +# Run calculations to test adding restraint on bond +$LAMMPS < in.peptide-plumed-plumed-restraint +$LAMMPS < in.peptide-plumed-lammps-restraint +# Now compare value of distance when lammps and plumed restraint the distance +nlines=`paste lammps_restraint plumed_restraint | tail -n +2 | awk '{if( $2<$4-0.0001 || $2>$4+0.0001 ) print $0}' | wc -l` +if [ "$nlines" -gt 0 ] ; then + echo ERROR passing forces from PLUMED back to LAMMPS +fi + +# Nothing from here works + +# Now try to simply increase the size of the box by applying a moving restraint on the volume +$LAMMPS < in.peptide-plumed-expand + +# Now run calculations to test virial +$LAMMPS < in.peptide-plumed-npt +$LAMMPS < in.peptide-plumed-npt2 + +# Now run calculations to check forces on energy +$LAMMPS < in.peptide-plumed-engforce-ref +$LAMMPS < in.peptide-plumed-eng-force-plumed diff --git a/examples/USER/plumed/clear-files.sh b/examples/USER/plumed/clear-files.sh new file mode 100755 index 0000000000..5e588146f7 --- /dev/null +++ b/examples/USER/plumed/clear-files.sh @@ -0,0 +1,8 @@ +#!/bin/bash + +# Data from first set of checks +rm bck.* plmd_energy lammps_energy mq_plumed mq_lammps lammps.xyz plumed.xyz p.log +# Data from checks on restraints +rm bck.* p.log lammps_restraint plumed_restraint +# Data from checks on virial +rm bck.* lammps_energy lammps.xyz log.lammps plmd_volume p.log plmd_volume_without_restraint plmd_volume_with_restraint diff --git a/examples/USER/plumed/in.peptide-plumed b/examples/USER/plumed/in.peptide-plumed index 2f5e8d026f..ef9d15b961 100644 --- a/examples/USER/plumed/in.peptide-plumed +++ b/examples/USER/plumed/in.peptide-plumed @@ -39,5 +39,6 @@ dump dd all xyz 10 lammps.xyz variable step equal step variable pe equal pe fix 5 all print 10 "$(v_step) $(v_pe)" file lammps_energy +dump mq all custom 200 mq_lammps id mass q run 101 diff --git a/examples/USER/plumed/in.peptide-plumed-eng-force-plumed b/examples/USER/plumed/in.peptide-plumed-eng-force-plumed new file mode 100644 index 0000000000..e45fd0844a --- /dev/null +++ b/examples/USER/plumed/in.peptide-plumed-eng-force-plumed @@ -0,0 +1,41 @@ +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 1.8181818181818181 + +group peptide type <= 12 +group one id 2 4 5 6 +group two id 80 82 83 84 +group ref id 37 +group colvar union one two ref + +fix 1 all nvt temp 363.0 363.0 90.90909090909091 tchain 1 + +fix 2 all plumed plumedfile plumed-engforce.dat outfile p.log + +#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +thermo_style custom step temp etotal pe ke epair ebond f_2 +thermo 10 +dump dd all xyz 10 lammps.xyz +variable step equal step +variable pe equal pe +fix 5 all print 10 "$(v_step) $(v_pe)" file lammps_energy +dump mq all custom 200 mq_lammps id mass q + +run 101 diff --git a/examples/USER/plumed/in.peptide-plumed-engforce-ref b/examples/USER/plumed/in.peptide-plumed-engforce-ref new file mode 100644 index 0000000000..d812e2b015 --- /dev/null +++ b/examples/USER/plumed/in.peptide-plumed-engforce-ref @@ -0,0 +1,40 @@ +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +group one id 2 4 5 6 +group two id 80 82 83 84 +group ref id 37 +group colvar union one two ref + +fix 1 all nvt temp 300.0 300.0 100.0 tchain 1 + +fix 2 all plumed plumedfile plumed-eng-ref.dat outfile p.log + +#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +thermo_style custom step temp etotal pe ke epair ebond f_2 +thermo 10 +dump dd all xyz 10 lammps.xyz +variable step equal step +variable pe equal pe +dump mq all custom 200 mq_lammps id mass q + +run 101 diff --git a/examples/USER/plumed/in.peptide-plumed-expand b/examples/USER/plumed/in.peptide-plumed-expand new file mode 100644 index 0000000000..ed70929ab6 --- /dev/null +++ b/examples/USER/plumed/in.peptide-plumed-expand @@ -0,0 +1,40 @@ +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +group one id 2 4 5 6 +group two id 80 82 83 84 +group ref id 37 +group colvar union one two ref + +fix 1 all npt temp 275.0 275.0 100.0 iso 0.987 0.987 400.0 tchain 1 + +fix 2 all plumed plumedfile plumed-expand.dat outfile p.log + +#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +thermo_style custom step temp etotal pe ke epair ebond f_2 +thermo 10 +dump dd all xyz 10 lammps.xyz +variable step equal step +variable pe equal pe +dump mq all custom 200 mq_lammps id mass q + +run 101 diff --git a/examples/USER/plumed/in.peptide-plumed-lammps-restraint b/examples/USER/plumed/in.peptide-plumed-lammps-restraint new file mode 100644 index 0000000000..3476c76b22 --- /dev/null +++ b/examples/USER/plumed/in.peptide-plumed-lammps-restraint @@ -0,0 +1,44 @@ +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +group one id 2 4 5 6 +group two id 80 82 83 84 +group ref id 37 +group colvar union one two ref + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 +fix 6 all restrain bond 45 48 1000.0 1000.0 6.0 +fix 2 all plumed plumedfile plumed-norestraint.dat outfile p.log +fix 2a ref setforce 0.0 0.0 0.0 + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + +#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +thermo_style custom step temp etotal pe ke epair ebond f_2 +thermo 10 +dump dd all xyz 10 lammps.xyz +variable step equal step +variable pe equal pe +fix 5 all print 10 "$(v_step) $(v_pe)" file lammps_energy +dump mq all custom 200 mq_lammps id mass q + +run 101 diff --git a/examples/USER/plumed/in.peptide-plumed-npt b/examples/USER/plumed/in.peptide-plumed-npt new file mode 100644 index 0000000000..1fe9e0c2fa --- /dev/null +++ b/examples/USER/plumed/in.peptide-plumed-npt @@ -0,0 +1,43 @@ +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +group one id 2 4 5 6 +group two id 80 82 83 84 +group ref id 37 +group colvar union one two ref + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 +fix 1 all npt temp 275.0 275.0 100.0 iso 0.987 0.987 400.0 tchain 1 + +fix 2 all plumed plumedfile plumed_npt.dat outfile p.log +fix 2a ref setforce 0.0 0.0 0.0 + +#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +thermo_style custom step temp etotal pe ke epair ebond f_2 +thermo 10 +dump dd all xyz 10 lammps.xyz +variable step equal step +variable pe equal pe +fix 5 all print 10 "$(v_step) $(v_pe)" file lammps_energy +dump mq all custom 200 mq_lammps id mass q + +run 101 diff --git a/examples/USER/plumed/in.peptide-plumed-npt2 b/examples/USER/plumed/in.peptide-plumed-npt2 new file mode 100644 index 0000000000..984407d1e8 --- /dev/null +++ b/examples/USER/plumed/in.peptide-plumed-npt2 @@ -0,0 +1,43 @@ +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +group one id 2 4 5 6 +group two id 80 82 83 84 +group ref id 37 +group colvar union one two ref + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 +fix 1 all npt temp 275.0 275.0 100.0 iso 987.9 987.9 400.0 tchain 1 + +fix 2 all plumed plumedfile plumed_npt2.dat outfile p.log +fix 2a ref setforce 0.0 0.0 0.0 + +#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +thermo_style custom step temp etotal pe ke epair ebond f_2 +thermo 10 +dump dd all xyz 10 lammps.xyz +variable step equal step +variable pe equal pe +fix 5 all print 10 "$(v_step) $(v_pe)" file lammps_energy +dump mq all custom 200 mq_lammps id mass q + +run 101 diff --git a/examples/USER/plumed/in.peptide-plumed-plumed-restraint b/examples/USER/plumed/in.peptide-plumed-plumed-restraint new file mode 100644 index 0000000000..8ce35dd720 --- /dev/null +++ b/examples/USER/plumed/in.peptide-plumed-plumed-restraint @@ -0,0 +1,44 @@ +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +group one id 2 4 5 6 +group two id 80 82 83 84 +group ref id 37 +group colvar union one two ref + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 + +fix 2 all plumed plumedfile plumed-restraint.dat outfile p.log +fix 2a ref setforce 0.0 0.0 0.0 + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + +#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +thermo_style custom step temp etotal pe ke epair ebond f_2 +thermo 10 +dump dd all xyz 10 lammps.xyz +variable step equal step +variable pe equal pe +fix 5 all print 10 "$(v_step) $(v_pe)" file lammps_energy +dump mq all custom 200 mq_lammps id mass q + +run 101 diff --git a/examples/USER/plumed/plumed-eng-ref.dat b/examples/USER/plumed/plumed-eng-ref.dat new file mode 100644 index 0000000000..90e589157e --- /dev/null +++ b/examples/USER/plumed/plumed-eng-ref.dat @@ -0,0 +1,2 @@ +e: ENERGY +PRINT ARG=e FILE=energy_ref FMT=%8.4f diff --git a/examples/USER/plumed/plumed-engforce.dat b/examples/USER/plumed/plumed-engforce.dat new file mode 100644 index 0000000000..31a1564798 --- /dev/null +++ b/examples/USER/plumed/plumed-engforce.dat @@ -0,0 +1,3 @@ +e: ENERGY +RESTRAINT ARG=e AT=0 SLOPE=0.1 +PRINT ARG=e FILE=engforced FMT=%8.4f diff --git a/examples/USER/plumed/plumed-expand.dat b/examples/USER/plumed/plumed-expand.dat new file mode 100644 index 0000000000..29a8cf4182 --- /dev/null +++ b/examples/USER/plumed/plumed-expand.dat @@ -0,0 +1,3 @@ +v: VOLUME +r: MOVINGRESTRAINT ARG=v KAPPA0=100. AT0=20 AT1=30 STEP0=0 STEP1=100 +PRINT ARG=v,r.* FILE=expanding diff --git a/examples/USER/plumed/plumed-norestraint.dat b/examples/USER/plumed/plumed-norestraint.dat new file mode 100644 index 0000000000..1fed74ae81 --- /dev/null +++ b/examples/USER/plumed/plumed-norestraint.dat @@ -0,0 +1,3 @@ +UNITS LENGTH=A +dd: DISTANCE ATOMS=45,48 +PRINT ARG=dd FILE=lammps_restraint FMT=%8.4f diff --git a/examples/USER/plumed/plumed-restraint.dat b/examples/USER/plumed/plumed-restraint.dat new file mode 100644 index 0000000000..6ae4c8ce10 --- /dev/null +++ b/examples/USER/plumed/plumed-restraint.dat @@ -0,0 +1,4 @@ +UNITS LENGTH=A ENERGY=kcal/mol +dd: DISTANCE ATOMS=45,48 +RESTRAINT ARG=dd KAPPA=2000 AT=6.0 +PRINT ARG=dd FILE=plumed_restraint FMT=%8.4f diff --git a/examples/USER/plumed/plumed.dat b/examples/USER/plumed/plumed.dat index 27f4d635fb..7fe1290c0d 100644 --- a/examples/USER/plumed/plumed.dat +++ b/examples/USER/plumed/plumed.dat @@ -4,3 +4,4 @@ c2: COM ATOMS=80,82,83,84 energy: ENERGY DUMPATOMS ATOMS=1-2004 FILE=plumed.xyz UNITS=A PRECISION=4 STRIDE=10 PRINT ARG=energy STRIDE=10 FMT=%8.4f FILE=plmd_energy +DUMPMASSCHARGE FILE=mq_plumed diff --git a/examples/USER/plumed/plumed_npt.dat b/examples/USER/plumed/plumed_npt.dat new file mode 100644 index 0000000000..d41c41fa45 --- /dev/null +++ b/examples/USER/plumed/plumed_npt.dat @@ -0,0 +1,2 @@ +vv: VOLUME +PRINT ARG=vv FILE=plmd_volume_without_restraint diff --git a/examples/USER/plumed/plumed_npt2.dat b/examples/USER/plumed/plumed_npt2.dat new file mode 100644 index 0000000000..ea26ab3042 --- /dev/null +++ b/examples/USER/plumed/plumed_npt2.dat @@ -0,0 +1,3 @@ +vv: VOLUME +RESTRAINT AT=0.0 ARG=vv SLOPE=-60.221429 +PRINT ARG=vv FILE=plmd_volume_with_restraint From 43cdca80f287e2af980faf1732aab98285028ad7 Mon Sep 17 00:00:00 2001 From: Gareth Tribello Date: Mon, 9 Jul 2018 15:06:10 +0100 Subject: [PATCH 07/72] Fixed passing of charges --- src/USER-PLUMED/fix_plumed.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp index b6af7c691d..89115c4cce 100644 --- a/src/USER-PLUMED/fix_plumed.cpp +++ b/src/USER-PLUMED/fix_plumed.cpp @@ -34,7 +34,7 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : p=new PLMD::Plumed; // Check API version int api_version; p->cmd("getApiVersion",&api_version); - if( api_version!=6 ) error->all(FLERR,"invalid api version for PLUMED"); + if( api_version>6 ) error->all(FLERR,"invalid api version for PLUMED"); // If the -partition option is activated then enable inter-partition communication if (universe->existflag == 1) { @@ -218,7 +218,7 @@ void FixPlumed::post_force(int vflag) for(int i=0;itag[i]-1; masses[i]=atom->mass[atom->type[i]]; - if(atom->q) charges[i]=atom->q[atom->type[i]]; + if(atom->q) charges[i]=atom->q[i]; } p->cmd("setAtomsNlocal",&nlocal); p->cmd("setAtomsGatindex",gatindex); From c84ae38e349b8c7bc1861ae0fac8f90ac5352661 Mon Sep 17 00:00:00 2001 From: Gareth Tribello Date: Mon, 9 Jul 2018 17:27:41 +0100 Subject: [PATCH 08/72] Fixed installation scripts for PLUMED --- src/USER-PLUMED/Install.sh | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/src/USER-PLUMED/Install.sh b/src/USER-PLUMED/Install.sh index 01552d7134..e48bd546b0 100755 --- a/src/USER-PLUMED/Install.sh +++ b/src/USER-PLUMED/Install.sh @@ -5,12 +5,13 @@ if (test $1 = 1) then if (test -e ../Makefile.package) then sed -i -e 's|^PKG_LIB =[ \t]*|& $(PLUMED_LOAD) |' ../Makefile.package + sed -i -e 's|^PKG_SYSINC =[ \t]*|& -D__PLUMED_HAS_DLOPEN |' ../Makefile.package fi if (test -e ../Makefile.package.settings) then # multiline form needed for BSD sed on Macs sed -i -e '4 i \ -PLUMED_LOAD=Plumed.o -ldl +PLUMED_LOAD=-ldl ' ../Makefile.package.settings fi @@ -23,10 +24,11 @@ elif (test $1 = 0) then if (test -e ../Makefile.package) then sed -i -e 's/[^ \t]* \$(PLUMED_LOAD)[^ \t]* //' ../Makefile.package + sed -i -e 's/[^ \t]* -D__PLUMED_HAS_DLOPEN[^ \t]* //' ../Makefile.package fi if (test -e ../Makefile.package.settings) then - sed -i -e '/PLUMED_LOAD=Plumed.o -ldl/d' ../Makefile.package.settings + sed -i -e '/PLUMED_LOAD=-ldl/d' ../Makefile.package.settings fi rm -f ../fix_plumed.cpp From 4d5635a3c43a33ae770a6a0df5f66dfae06c33dd Mon Sep 17 00:00:00 2001 From: Gareth Tribello Date: Tue, 10 Jul 2018 16:01:45 +0100 Subject: [PATCH 09/72] Fixed virial contribution from PLUMED --- examples/USER/plumed/check-plumed.sh | 12 +++--- examples/USER/plumed/in.peptide-plumed-expand | 40 ------------------- examples/USER/plumed/plumed-expand.dat | 3 -- examples/USER/plumed/plumed_npt.dat | 2 +- examples/USER/plumed/plumed_npt2.dat | 2 +- src/USER-PLUMED/fix_plumed.cpp | 1 + 6 files changed, 10 insertions(+), 50 deletions(-) delete mode 100644 examples/USER/plumed/in.peptide-plumed-expand delete mode 100644 examples/USER/plumed/plumed-expand.dat diff --git a/examples/USER/plumed/check-plumed.sh b/examples/USER/plumed/check-plumed.sh index 720bc34400..0dadc96f41 100755 --- a/examples/USER/plumed/check-plumed.sh +++ b/examples/USER/plumed/check-plumed.sh @@ -67,15 +67,17 @@ if [ "$nlines" -gt 0 ] ; then echo ERROR passing forces from PLUMED back to LAMMPS fi -# Nothing from here works - -# Now try to simply increase the size of the box by applying a moving restraint on the volume -$LAMMPS < in.peptide-plumed-expand - # Now run calculations to test virial $LAMMPS < in.peptide-plumed-npt $LAMMPS < in.peptide-plumed-npt2 +nlines=`paste plmd_volume_with_restraint plmd_volume_without_restraint | tail -n +2 | awk '{if( $2<$4-0.0001 || $2>$4+0.0001 ) print $0}' | wc -l` +if [ "$nlines" -gt 0 ] ; then + echo ERROR passing virial from PLUMED back to LAMMPS +fi + +# Nothing from here works + # Now run calculations to check forces on energy $LAMMPS < in.peptide-plumed-engforce-ref $LAMMPS < in.peptide-plumed-eng-force-plumed diff --git a/examples/USER/plumed/in.peptide-plumed-expand b/examples/USER/plumed/in.peptide-plumed-expand deleted file mode 100644 index ed70929ab6..0000000000 --- a/examples/USER/plumed/in.peptide-plumed-expand +++ /dev/null @@ -1,40 +0,0 @@ -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -group peptide type <= 12 -group one id 2 4 5 6 -group two id 80 82 83 84 -group ref id 37 -group colvar union one two ref - -fix 1 all npt temp 275.0 275.0 100.0 iso 0.987 0.987 400.0 tchain 1 - -fix 2 all plumed plumedfile plumed-expand.dat outfile p.log - -#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz -#dump_modify 1 sort id - -thermo_style custom step temp etotal pe ke epair ebond f_2 -thermo 10 -dump dd all xyz 10 lammps.xyz -variable step equal step -variable pe equal pe -dump mq all custom 200 mq_lammps id mass q - -run 101 diff --git a/examples/USER/plumed/plumed-expand.dat b/examples/USER/plumed/plumed-expand.dat deleted file mode 100644 index 29a8cf4182..0000000000 --- a/examples/USER/plumed/plumed-expand.dat +++ /dev/null @@ -1,3 +0,0 @@ -v: VOLUME -r: MOVINGRESTRAINT ARG=v KAPPA0=100. AT0=20 AT1=30 STEP0=0 STEP1=100 -PRINT ARG=v,r.* FILE=expanding diff --git a/examples/USER/plumed/plumed_npt.dat b/examples/USER/plumed/plumed_npt.dat index d41c41fa45..53579ac4ec 100644 --- a/examples/USER/plumed/plumed_npt.dat +++ b/examples/USER/plumed/plumed_npt.dat @@ -1,2 +1,2 @@ vv: VOLUME -PRINT ARG=vv FILE=plmd_volume_without_restraint +PRINT ARG=vv FILE=plmd_volume_without_restraint FMT=%8.5f diff --git a/examples/USER/plumed/plumed_npt2.dat b/examples/USER/plumed/plumed_npt2.dat index ea26ab3042..2074128cd0 100644 --- a/examples/USER/plumed/plumed_npt2.dat +++ b/examples/USER/plumed/plumed_npt2.dat @@ -1,3 +1,3 @@ vv: VOLUME RESTRAINT AT=0.0 ARG=vv SLOPE=-60.221429 -PRINT ARG=vv FILE=plmd_volume_with_restraint +PRINT ARG=vv FILE=plmd_volume_with_restraint FMT=%8.5f diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp index 89115c4cce..d54b547862 100644 --- a/src/USER-PLUMED/fix_plumed.cpp +++ b/src/USER-PLUMED/fix_plumed.cpp @@ -138,6 +138,7 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : p->cmd("setTimestep",&dt); virial_flag=1; + thermo_virial=1; scalar_flag = 1; // This is the real initialization: From 492e945b5ad85817f9c47814659ec4529d3c010b Mon Sep 17 00:00:00 2001 From: Gareth Tribello Date: Wed, 11 Jul 2018 16:39:52 +0100 Subject: [PATCH 10/72] Added options to link plumed statically --- lib/plumed/.gitignore | 2 + lib/plumed/Install.py | 147 +++++++++++++++++++++++++++++++++ src/USER-PLUMED/Install.sh | 27 ++++-- src/USER-PLUMED/fix_plumed.cpp | 19 ++++- 4 files changed, 186 insertions(+), 9 deletions(-) create mode 100644 lib/plumed/.gitignore create mode 100644 lib/plumed/Install.py diff --git a/lib/plumed/.gitignore b/lib/plumed/.gitignore new file mode 100644 index 0000000000..f1a18f99d0 --- /dev/null +++ b/lib/plumed/.gitignore @@ -0,0 +1,2 @@ +# files to ignore +/plumed2* diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py new file mode 100644 index 0000000000..86e7cb7522 --- /dev/null +++ b/lib/plumed/Install.py @@ -0,0 +1,147 @@ +#!/usr/bin/env python + +# Install.py tool to download, unpack, build, and link to the Voro++ library +# used to automate the steps described in the README file in this dir + +from __future__ import print_function +import sys,os,re,subprocess + +# help message + +help = """ +Syntax from src dir: make lib-plumed args="-b" + or: make lib-plumed args="-b -v 2.4.2" +Syntax from lib dir: python Install.py -b -v 2.4.2 + or: python Install.py -b + +specify one or more options, order does not matter + + -b = download and build the plumed2 library + -v = set version of Voro++ to download and build (default: latest stable version) + +Example: + +make lib-plumed args="-b" # download/build in lib/plumed/plumed2 +""" + +# settings + +version = "2.4.2" + +# Add known checksums for different PLUMED versions and use them to validate the download + +# print error message or help +def error(str=None): + if not str: print(help) + else: print("ERROR",str) + sys.exit() + +# expand to full path name +# process leading '~' or relative path + +def fullpath(path): + return os.path.abspath(os.path.expanduser(path)) + +def which(program): + def is_exe(fpath): + return os.path.isfile(fpath) and os.access(fpath, os.X_OK) + + fpath, fname = os.path.split(program) + if fpath: + if is_exe(program): + return program + else: + for path in os.environ["PATH"].split(os.pathsep): + path = path.strip('"') + exe_file = os.path.join(path, program) + if is_exe(exe_file): + return exe_file + + return None + +def geturl(url,fname): + success = False + + if which('curl') != None: + cmd = 'curl -L -o "%s" %s' % (fname,url) + try: + subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + success = True + except subprocess.CalledProcessError as e: + print("Calling curl failed with: %s" % e.output.decode('UTF-8')) + + if not success and which('wget') != None: + cmd = 'wget -O "%s" %s' % (fname,url) + try: + subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + success = True + except subprocess.CalledProcessError as e: + print("Calling wget failed with: %s" % e.output.decode('UTF-8')) + + if not success: + error("Failed to download source code with 'curl' or 'wget'") + return + +# Here add function to check fsum + +# parse args + +args = sys.argv[1:] +nargs = len(args) +if nargs == 0: error() + +homepath = "." + +buildflag = False +suffixflag = False +linkflag = True + +iarg = 0 +while iarg < nargs: + if args[iarg] == "-v": + if iarg+2 > nargs: error() + version = args[iarg+1] + iarg += 2 + elif args[iarg] == "-b": + buildflag = True + iarg += 1 + else: error() + +homepath = fullpath(homepath) + +# download and unpack plumed tarball + +if buildflag: + url = "https://github.com/plumed/plumed2/archive/v%s.tar.gz" % version + filename = "v%s.tar.gz" %version + print("Downloading plumed ...") + geturl(url,filename) + + print("Unpacking plumed tarball ...") + if os.path.exists("%s/%s" % (homepath,version)): + cmd = 'rm -rf "%s/%s"' % (homepath,version) + subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + cmd = 'cd "%s"; tar -xzvf v%s.tar.gz' % (homepath,version) + subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + os.remove("%s/v%s.tar.gz" % (homepath,version)) + +# build plumed + +if buildflag: + print("Building plumed ...") + cmd = 'cd %s/plumed2-%s; ./configure ; make' % (homepath,version) + txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + print(txt.decode('UTF-8')) +# +# # create 2 links in lib/voronoi to Voro++ src dir +# +# if linkflag: +# print("Creating links to Voro++ include and lib files") +# if os.path.isfile("includelink") or os.path.islink("includelink"): +# os.remove("includelink") +# if os.path.isfile("liblink") or os.path.islink("liblink"): +# os.remove("liblink") +# cmd = 'ln -s "%s/src" includelink' % homedir +# subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) +# cmd = 'ln -s "%s/src" liblink' % homedir +# subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) diff --git a/src/USER-PLUMED/Install.sh b/src/USER-PLUMED/Install.sh index e48bd546b0..69653ae60f 100755 --- a/src/USER-PLUMED/Install.sh +++ b/src/USER-PLUMED/Install.sh @@ -5,20 +5,33 @@ if (test $1 = 1) then if (test -e ../Makefile.package) then sed -i -e 's|^PKG_LIB =[ \t]*|& $(PLUMED_LOAD) |' ../Makefile.package - sed -i -e 's|^PKG_SYSINC =[ \t]*|& -D__PLUMED_HAS_DLOPEN |' ../Makefile.package + if ( ! test -e ../../lib/plumed/plumed2*/src/lib/Plumed.inc.static ) then + sed -i -e 's|^PKG_SYSINC =[ \t]*|& -D__PLUMED_HAS_DLOPEN |' ../Makefile.package + fi fi if (test -e ../Makefile.package.settings) then + # This is for statically linking plumed2 + if ( test -e ../../lib/plumed/plumed2*/src/lib/Plumed.inc.static ) then + fname=`ls ../../lib/plumed/plumed2*/src/lib/Plumed.inc.static` + sed -i -e "4 i \ +include $fname +" ../Makefile.package.settings + dname=`ls ../../lib/plumed/plumed2*/src/wrapper/Plumed.h` + ln -s USER-PLUMED/$dname ../Plumed.h + # This is for linking plumed2 as a runtime library -- this is the default behavior + else # multiline form needed for BSD sed on Macs - sed -i -e '4 i \ + sed -i -e '4 i \ PLUMED_LOAD=-ldl ' ../Makefile.package.settings + cp Plumed.h .. + cp Plumed.cpp .. + fi fi cp fix_plumed.cpp .. cp fix_plumed.h .. - cp Plumed.h .. - cp Plumed.cpp .. elif (test $1 = 0) then @@ -28,12 +41,16 @@ elif (test $1 = 0) then fi if (test -e ../Makefile.package.settings) then + fname=`ls ../../lib/plumed/plumed2*/src/lib/Plumed.inc.static` + sed -i -e "\:include $fname: d" ../Makefile.package.settings sed -i -e '/PLUMED_LOAD=-ldl/d' ../Makefile.package.settings fi rm -f ../fix_plumed.cpp rm -f ../fix_plumed.h rm -f ../Plumed.h - rm -f ../Plumed.cpp + if ( test -e ../Plumed.h ) then + rm -f ../Plumed.cpp + fi fi diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp index d54b547862..32ff09b8c2 100644 --- a/src/USER-PLUMED/fix_plumed.cpp +++ b/src/USER-PLUMED/fix_plumed.cpp @@ -192,6 +192,9 @@ void FixPlumed::min_setup(int vflag) void FixPlumed::post_force(int vflag) { +// Check tag is enabled + if( !atom->tag_enable ) error->all(FLERR,"to run PLUMED you must have tag_enable==1"); + int update_gatindex=0; // Try to find out if the domain decomposition has been updated: if(nlocal!=atom->nlocal){ @@ -216,10 +219,18 @@ void FixPlumed::post_force(int vflag) // In case it has been updated, rebuild the local mass/charges array // and tell plumed about the change: if(update_gatindex){ - for(int i=0;itag[i]-1; - masses[i]=atom->mass[atom->type[i]]; - if(atom->q) charges[i]=atom->q[i]; + for(int i=0;itag[i]-1; + // Get masses + if(atom->rmass_flag) { + for(int i=0;irmass[i]; + } else { + for(int i=0;imass[atom->type[i]]; + } + // Get charges + if(atom->q_flag) { + for(int i=0;iq[i]; + } else { + for(int i=0;icmd("setAtomsNlocal",&nlocal); p->cmd("setAtomsGatindex",gatindex); From 4734bc09dcebc0a3974e5b2b93229424776cff48 Mon Sep 17 00:00:00 2001 From: Gareth Tribello Date: Wed, 11 Jul 2018 21:56:08 +0100 Subject: [PATCH 11/72] Added descriptions of static linking of PLUMED to README files --- lib/plumed/README | 56 ++++++++++++++++++++++++++++++++++++++ src/USER-PLUMED/Install.sh | 6 ++-- src/USER-PLUMED/README | 33 ++++++++++++++++------ 3 files changed, 83 insertions(+), 12 deletions(-) create mode 100644 lib/plumed/README diff --git a/lib/plumed/README b/lib/plumed/README new file mode 100644 index 0000000000..fb8ef29ff3 --- /dev/null +++ b/lib/plumed/README @@ -0,0 +1,56 @@ +This directory contains links to the PLUMED library which is required +to use the PLUMED package and its fix plumed command in a +LAMMPS input script. PLUMED should only be downloaded into this directory if +you wish to statically link the library. If you wish to link PLUMED as +a dynamic library (as we recommend) then you can compile and build PLUMED +separately to LAMMPS. To use PLUMED in conjuction with LAMMPS you then simply +need to ensure that the PLUMED library is in your path at runtime. + +More info about the PLUMED library can be found at http://www.plumed.org. + +You can type "make lib-plumed" from the src directory to see help on +how to download, build and statically link PLUMED via make commands, or you can +do the same thing by typing "python Install.py" from within this +directory. Alternatively you can download and build PLUMED manually by following the instructions +below. + +----------------- + +Instructions: + +1. Download PLUMED either as a tarball from + http://www.plumed.org/get-it + or clone it using git clone https://github.com/plumed/plumed2.git. + If you download the tarball + unpack it in unpack it in this /lib/plumed directory. + Similarly if you clone it clone it to the /lib/plumed + directory. + +2. Compile PLUMED from within its home directory. In the + simplest cases this be done by issuing the commands + % ./configure + % make + More detailed instructions can be found at + http://plumed.github.io/doc-master/user-doc/html/_installation.html + +3. There is no need to install PLUMED if you only wish + to use it from LAMMPS. You should thus only run + make install if you want to use PLUMED as a stand-alone + code or from some other code. To install it you can + run the following commands: + a) install under the default /usr/local + % sudo make install + b) install under a user-writeable location by first + changing the PREFIX variable when running the + configure command file, then + % make install + +----------------- + +When these steps are complete you can build LAMMPS +with the PLUMED package installed: + +% cd lammps/src +% make yes-user-plumed +% make mpi (or whatever target you wish) + diff --git a/src/USER-PLUMED/Install.sh b/src/USER-PLUMED/Install.sh index 69653ae60f..0b8e9e6c9a 100755 --- a/src/USER-PLUMED/Install.sh +++ b/src/USER-PLUMED/Install.sh @@ -14,9 +14,9 @@ if (test $1 = 1) then # This is for statically linking plumed2 if ( test -e ../../lib/plumed/plumed2*/src/lib/Plumed.inc.static ) then fname=`ls ../../lib/plumed/plumed2*/src/lib/Plumed.inc.static` - sed -i -e "4 i \ -include $fname -" ../Makefile.package.settings + sed -i -e '4 i \ +include '$fname' +' ../Makefile.package.settings dname=`ls ../../lib/plumed/plumed2*/src/wrapper/Plumed.h` ln -s USER-PLUMED/$dname ../Plumed.h # This is for linking plumed2 as a runtime library -- this is the default behavior diff --git a/src/USER-PLUMED/README b/src/USER-PLUMED/README index 02a0229e57..11ca0a7281 100644 --- a/src/USER-PLUMED/README +++ b/src/USER-PLUMED/README @@ -11,18 +11,33 @@ folder implement an interface between LAMMPS and PLUMED, that are written and maintained by Gareth Tribello (gareth.tribello@gmail.com). PLUMED must instead be downloaded and compiled separately to LAMMPS. This building -and compiling of PLUEMD can be done before or after the building of LAMMPS as LAMMPS -calls PLUMED as a dynamic library. If you wish to use PLUMED with LAMMPS, however, -you must run the command: +and compiling of PLUMED can be done before or after the building of LAMMPS as LAMMPS +can call PLUMED as a dynamic library. There is also the possibility to link PLUEMD +statically. In this case a copy of PLUMED must be downloaded into the lib/plumed +directory. This copy of PLUMED will then always be linked into the code at compile +time. + +However you decide to link PLUMED (statically or dynamically) you must run the command: make yes-user-plumed -before compiling LAMMPS. Furthermore, you must ensure that PLUMED is in your +before compiling LAMMPS in order to enable the module. In addition, if you have chosen to +link PLUMED dynamically you must ensure that PLUMED is in your PATH when running a LAMMPS calculation that takes advantage of PLUMED. If -PLUMED is not in the PATH an error will be returned whenever LAMMPS encounters -the fix plumed command in its input. To be clear, however, LAMMPS will run if -it is compiled with fix-plumed enabled on inputs that do not contain a fix -plumed command when PLUMED is not in the PATH. +PLUMED is linked as a runtime library and if PLUMED is not in the PATH an error will be returned whenever LAMMPS encounters +the fix plumed command in its input. To be clear, however, a LAMMPS executable that was dynamically linked with PLUMED will run +even if PLUMED is not in the path if as long as the input does not contain a fix +plumed command. + +If you wish to statically link PLUMED you must download PLUMED to the /lib/plumed directory before compiling LAMMPS. You can +download a tar ball into that directory or you can clone the plumed2 repository from github there. Once you have created a +directory containing a distribution of PLUMED within /lib/plumed you then must build PLUMED within that directory by issuing +the usual commands. It is worth noting that we have provided a script that will download and build PLUMED for you with +a minimal set of options. To run this script you need to issue the following command: + +make lib-plumed args="-b" + +in the src directory. More info about the PLUMED library can be found at: @@ -45,7 +60,7 @@ numerous example scripts for PLUMED as well as citations to articles that dcomen implemented within PLUMED. There are also example scripts for using this package in the folder -examples/USER/colvars, as well as on the GitHub page for PLUMED. +examples/USER/plumed, as well as on the GitHub page for PLUMED. Please contact Gareth Tribello (gareth.tribello@gmail.com) for questions regarding this package. From 6d9face1ec0b3e55ce62ba40d1783cac7dab6eca Mon Sep 17 00:00:00 2001 From: Gareth Tribello Date: Thu, 12 Jul 2018 12:26:09 +0100 Subject: [PATCH 12/72] Added documentation describing PLUMED package installation --- doc/src/Section_packages.txt | 72 ++++++++++++++++++++++++++++ examples/USER/plumed/check-plumed.sh | 6 +++ 2 files changed, 78 insertions(+) diff --git a/doc/src/Section_packages.txt b/doc/src/Section_packages.txt index e9387fe35f..2a150b08bc 100644 --- a/doc/src/Section_packages.txt +++ b/doc/src/Section_packages.txt @@ -1784,6 +1784,78 @@ examples/USER/colvars :ul :line +USER-PLUMED package :link(USER-PLUMED),h4 + +[Contents:] + +The fix plumed command allows you to use the plugin for molecular +dynamics PLUMED to analyse and bias your LAMMPS trajectory on the fly. +In practise PLUMED is called from within the lammps input script by using +the "fix plumed _fix_plumed.html command. + +[Authors:] The PLUMED library is written and maintained by +Massimilliano Bonomi, Giovanni Bussi, Carlo Camiloni and +Gareth Tribello. + +[Install or un-install:] + +Before building LAMMPS with this package, you must first build +PLUMED. We recommending building PLUMED separately to LAMMPS using +the instructions that can be found at http://plumed.github.io/doc-master/user-doc/html/_installation.html. +Before compiling LAMMPS you can then install the fix plumed command +and compile LAMMPS in the usual manner: + +make yes-user-plumed +make machine :pre + +Once this compilation completes you should be able to run LAMMPS in the usual +way. When running LAMMPS with an input script that contains a fix +plumed command LAMMPS will try to call the PLUMED runtime library. PLUMED +must therefore be available in your path if LAMMPS is compiled in this way. + +On some machines it is not possible to call runtime libraries in the way described +above. When compiling on these machines it is thus better to statically link +PLUMED when compiling LAMMPS. To do this you must either download a PLUMED +tarball from http://www.plumed.org/get-it or clone it using +git clone https://github.com/plumed/plumed2.git. If you download the tarball +unpack it in the /lib/plumed directory. Similarly if you clone +it clone it to the /lib/plumed directory as if there is a version of PLUMED within +this directory LAMMPS will always try to statically link the version of PLUMED +that this directory contains instead of dynamically linking the library. + +Once you have downloaded PLUMED into /lib/plumed you must again build the code +here by following the instructions that can be found at +http://plumed.github.io/doc-master/user-doc/html/_installation.html. + +You can statically link PLUMED manually and if you want to access the full +range of PLUMED functionalities this is what you should do. If you only want the +basic range of functionalities, however, (i.e. no user contributed modules) then +you can download and compile PLUMED in one step from the lammps/src dir, using a +command like like those below: + +make lib-plumed # print help message +make lib-plumed args="-b" # download and build the latest stable version of PLUMED + +These commands will simply invoke the lib/plumed/Install.py script with +args specified. Furthermore, once the script has completed you should +have a compiled version of PLUMED. With this built you can install/un-install +PLUMED and build LAMMPS in the usual manner: + +make yes-user-plumed +make machine :pre + +make no-user-plumed +make machine :pre + +[Supporting info:] + +src/USER-PLUMED/README +lib/plumed/README +"fix plumed "_fix_plumed.html +examples/USER/plumed :ul + +:line + USER-DIFFRACTION package :link(USER-DIFFRACTION),h4 [Contents:] diff --git a/examples/USER/plumed/check-plumed.sh b/examples/USER/plumed/check-plumed.sh index 0dadc96f41..b1b599f15c 100755 --- a/examples/USER/plumed/check-plumed.sh +++ b/examples/USER/plumed/check-plumed.sh @@ -1,3 +1,9 @@ +# Needs make yes-molecule +# make yes-rigid +# make yes-kspace +# make yes-user-plumed ( obviously ) + + #!/bin/bash LAMMPS=../../../src/lmp_mpi From c442166dede75d2b06ea0d4cd71dce6477163794 Mon Sep 17 00:00:00 2001 From: Gareth Tribello Date: Thu, 12 Jul 2018 16:22:40 +0100 Subject: [PATCH 13/72] Tidied up example directory for PLUMED --- examples/USER/plumed/check-plumed.sh | 89 --------------- examples/USER/plumed/clear-files.sh | 8 -- examples/USER/plumed/colvar | 103 ++++++++++++++++++ examples/USER/plumed/in.peptide-plumed | 3 - .../plumed/in.peptide-plumed-eng-force-plumed | 41 ------- .../plumed/in.peptide-plumed-engforce-ref | 40 ------- .../plumed/in.peptide-plumed-lammps-restraint | 44 -------- examples/USER/plumed/in.peptide-plumed-npt | 43 -------- examples/USER/plumed/in.peptide-plumed-npt2 | 43 -------- .../plumed/in.peptide-plumed-plumed-restraint | 44 -------- examples/USER/plumed/p.log | 57 ++++++++++ examples/USER/plumed/plumed-eng-ref.dat | 2 - examples/USER/plumed/plumed-engforce.dat | 3 - examples/USER/plumed/plumed-norestraint.dat | 3 - examples/USER/plumed/plumed-restraint.dat | 4 - examples/USER/plumed/plumed.dat | 11 +- examples/USER/plumed/plumed_npt.dat | 2 - examples/USER/plumed/plumed_npt2.dat | 3 - 18 files changed, 164 insertions(+), 379 deletions(-) delete mode 100755 examples/USER/plumed/check-plumed.sh delete mode 100755 examples/USER/plumed/clear-files.sh create mode 100644 examples/USER/plumed/colvar delete mode 100644 examples/USER/plumed/in.peptide-plumed-eng-force-plumed delete mode 100644 examples/USER/plumed/in.peptide-plumed-engforce-ref delete mode 100644 examples/USER/plumed/in.peptide-plumed-lammps-restraint delete mode 100644 examples/USER/plumed/in.peptide-plumed-npt delete mode 100644 examples/USER/plumed/in.peptide-plumed-npt2 delete mode 100644 examples/USER/plumed/in.peptide-plumed-plumed-restraint create mode 100644 examples/USER/plumed/p.log delete mode 100644 examples/USER/plumed/plumed-eng-ref.dat delete mode 100644 examples/USER/plumed/plumed-engforce.dat delete mode 100644 examples/USER/plumed/plumed-norestraint.dat delete mode 100644 examples/USER/plumed/plumed-restraint.dat delete mode 100644 examples/USER/plumed/plumed_npt.dat delete mode 100644 examples/USER/plumed/plumed_npt2.dat diff --git a/examples/USER/plumed/check-plumed.sh b/examples/USER/plumed/check-plumed.sh deleted file mode 100755 index b1b599f15c..0000000000 --- a/examples/USER/plumed/check-plumed.sh +++ /dev/null @@ -1,89 +0,0 @@ -# Needs make yes-molecule -# make yes-rigid -# make yes-kspace -# make yes-user-plumed ( obviously ) - - -#!/bin/bash - -LAMMPS=../../../src/lmp_mpi - -# Run first LAMMPS calculation -$LAMMPS < in.peptide-plumed - -# Check PLUMED positions -nlines=`paste plumed.xyz lammps.xyz | awk '{if( $2<$6-0.0001 || $2>$6+0.0001 || $3<$7-0.0001 || $3>$7+0.0001 || $4<$8-0.0002 || $4>$8+0.0002 ) if( $5!="Timestep:" && $1!=2004 ) print $0}' | wc -l` -if [ "$nlines" -gt 0 ] ; then - echo ERROR passing positions from LAMMPS to PLUMED - paste plumed.xyz lammps.xyz | awk '{if( $2<$6-0.0001 || $2>$6+0.0001 || $3<$7-0.0001 || $3>$7+0.0001 || $4<$8-0.0002 || $4>$8+0.0002 ) if( $5!="Timestep:" && $1!=2004 ) print $0, $2-$6, $3-$7, $4-$8}' -fi - -# CHECK PLUMED timestep -tstep=`grep timestep in.peptide-plumed | awk '{print $2}'` -tstep=`echo $tstep \* 0.001 \* 10 | bc -l` -nlines=`wc -l plmd_energy | awk '{print $1}'` - -for ((i=3;i<$nlines;i++)); do - told=`head -n $(($i-1)) plmd_energy | tail -n 1 | awk '{print $1}'` - tnew=`head -n $i plmd_energy | tail -n 1 | awk '{print $1}'` - tdiff=`echo \( $tnew - $told - $tstep \) \> 0 | bc -l` - if [ $tdiff -gt 0 ] ; then - echo ERROR passing timestep from LAMMPS to PLUMED - fi -done - -# Check PLUMED energy -tail -n +2 plmd_energy > plmd_energy2 -nlines=`paste lammps_energy plmd_energy2 | tail -n +2 | awk '{if( $2<$4-0.0001 || $2>$4+0.0001 ) print $0}' | wc -l` -if [ "$nlines" -gt 0 ] ; then - echo ERROR passing potential energy from LAMMPS to PLUMED - paste lammps_energy plmd_energy2 | tail -n +2 | awk '{if( $2<$4-0.0001 || $2>$4+0.0001 ) print $0}' -fi -rm -f plmd_energy2 - -# Check PLMD mass and charge -nlines=`wc -l mq_lammps | awk '{print $1}'` -sline=`grep -n "mass q" mq_lammps | awk '{print $1}' | sed -e s/:ITEM://` -for ((i=$sline+1;i<$nlines;i++)); do - # Mass and charge from LAMMPS - index=`head -n $i mq_lammps | tail -n 1 | awk '{print $1}'` - l_mass=`head -n $i mq_lammps | tail -n 1 | awk '{print $2}'` - l_charge=`head -n $i mq_lammps | tail -n 1 | awk '{print $3}'` - # Mass and charge from PLUMED - p_mass=`head -n $(($index+1)) mq_plumed | tail -n 1 | awk '{print $2}'` - p_charge=`head -n $(($index+1)) mq_plumed | tail -n 1 | awk '{print $3}'` - # Check PLUMED mass is same as lammps mass - mdiff=`echo \( $l_mass - $p_mass \) \> 0 | bc -l` - if [ "$mdiff" -gt 0 ] ; then - echo ERROR passing masses from LAMMPS to PLUMED - fi - # Check PLUMED charge is same as lammps charge - qdiff=`echo \( $l_charge - $p_charge \) \> 0 | bc -l` - if [ "$qdiff" -gt 0 ] ; then - echo ERROR passing charges from LAMMPS to PLUMED - fi -done - -# Run calculations to test adding restraint on bond -$LAMMPS < in.peptide-plumed-plumed-restraint -$LAMMPS < in.peptide-plumed-lammps-restraint -# Now compare value of distance when lammps and plumed restraint the distance -nlines=`paste lammps_restraint plumed_restraint | tail -n +2 | awk '{if( $2<$4-0.0001 || $2>$4+0.0001 ) print $0}' | wc -l` -if [ "$nlines" -gt 0 ] ; then - echo ERROR passing forces from PLUMED back to LAMMPS -fi - -# Now run calculations to test virial -$LAMMPS < in.peptide-plumed-npt -$LAMMPS < in.peptide-plumed-npt2 - -nlines=`paste plmd_volume_with_restraint plmd_volume_without_restraint | tail -n +2 | awk '{if( $2<$4-0.0001 || $2>$4+0.0001 ) print $0}' | wc -l` -if [ "$nlines" -gt 0 ] ; then - echo ERROR passing virial from PLUMED back to LAMMPS -fi - -# Nothing from here works - -# Now run calculations to check forces on energy -$LAMMPS < in.peptide-plumed-engforce-ref -$LAMMPS < in.peptide-plumed-eng-force-plumed diff --git a/examples/USER/plumed/clear-files.sh b/examples/USER/plumed/clear-files.sh deleted file mode 100755 index 5e588146f7..0000000000 --- a/examples/USER/plumed/clear-files.sh +++ /dev/null @@ -1,8 +0,0 @@ -#!/bin/bash - -# Data from first set of checks -rm bck.* plmd_energy lammps_energy mq_plumed mq_lammps lammps.xyz plumed.xyz p.log -# Data from checks on restraints -rm bck.* p.log lammps_restraint plumed_restraint -# Data from checks on virial -rm bck.* lammps_energy lammps.xyz log.lammps plmd_volume p.log plmd_volume_without_restraint plmd_volume_with_restraint diff --git a/examples/USER/plumed/colvar b/examples/USER/plumed/colvar new file mode 100644 index 0000000000..df282364f5 --- /dev/null +++ b/examples/USER/plumed/colvar @@ -0,0 +1,103 @@ +#! FIELDS time dd + 0.000000 5.985554 + 0.002000 6.002880 + 0.004000 6.022015 + 0.006000 6.029922 + 0.008000 6.020103 + 0.010000 5.996906 + 0.012000 5.972734 + 0.014000 5.960079 + 0.016000 5.963714 + 0.018000 5.978140 + 0.020000 5.991813 + 0.022000 5.995155 + 0.024000 5.987021 + 0.026000 5.975340 + 0.028000 5.971456 + 0.030000 5.981945 + 0.032000 6.003550 + 0.034000 6.024743 + 0.036000 6.032990 + 0.038000 6.022936 + 0.040000 6.000131 + 0.042000 5.977800 + 0.044000 5.968692 + 0.046000 5.977224 + 0.048000 5.996934 + 0.050000 6.014800 + 0.052000 6.019586 + 0.054000 6.008803 + 0.056000 5.989809 + 0.058000 5.974484 + 0.060000 5.971140 + 0.062000 5.979074 + 0.064000 5.989379 + 0.066000 5.991356 + 0.068000 5.980176 + 0.070000 5.960625 + 0.072000 5.944401 + 0.074000 5.942614 + 0.076000 5.958402 + 0.078000 5.984574 + 0.080000 6.007964 + 0.082000 6.017667 + 0.084000 6.011795 + 0.086000 5.998304 + 0.088000 5.989405 + 0.090000 5.993275 + 0.092000 6.008545 + 0.094000 6.025183 + 0.096000 6.031186 + 0.098000 6.020651 + 0.100000 5.997952 + 0.102000 5.975230 + 0.104000 5.964757 + 0.106000 5.971150 + 0.108000 5.988568 + 0.110000 6.004676 + 0.112000 6.008731 + 0.114000 5.998481 + 0.116000 5.981406 + 0.118000 5.969615 + 0.120000 5.971827 + 0.122000 5.987658 + 0.124000 6.007888 + 0.126000 6.020477 + 0.128000 6.018377 + 0.130000 6.004046 + 0.132000 5.987682 + 0.134000 5.980338 + 0.136000 5.986534 + 0.138000 6.001303 + 0.140000 6.013589 + 0.142000 6.013717 + 0.144000 6.000028 + 0.146000 5.980283 + 0.148000 5.966836 + 0.150000 5.968670 + 0.152000 5.985459 + 0.154000 6.007612 + 0.156000 6.022374 + 0.158000 6.022034 + 0.160000 6.008851 + 0.162000 5.993355 + 0.164000 5.987212 + 0.166000 5.995452 + 0.168000 6.013111 + 0.170000 6.028386 + 0.172000 6.030387 + 0.174000 6.016468 + 0.176000 5.994191 + 0.178000 5.976616 + 0.180000 5.973983 + 0.182000 5.987185 + 0.184000 6.007275 + 0.186000 6.021338 + 0.188000 6.020837 + 0.190000 6.006955 + 0.192000 5.989433 + 0.194000 5.979796 + 0.196000 5.983601 + 0.198000 5.996921 + 0.200000 6.009310 + 0.202000 6.011114 diff --git a/examples/USER/plumed/in.peptide-plumed b/examples/USER/plumed/in.peptide-plumed index ef9d15b961..6972c0cfca 100644 --- a/examples/USER/plumed/in.peptide-plumed +++ b/examples/USER/plumed/in.peptide-plumed @@ -35,10 +35,7 @@ fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 thermo_style custom step temp etotal pe ke epair ebond f_2 thermo 10 -dump dd all xyz 10 lammps.xyz variable step equal step variable pe equal pe -fix 5 all print 10 "$(v_step) $(v_pe)" file lammps_energy -dump mq all custom 200 mq_lammps id mass q run 101 diff --git a/examples/USER/plumed/in.peptide-plumed-eng-force-plumed b/examples/USER/plumed/in.peptide-plumed-eng-force-plumed deleted file mode 100644 index e45fd0844a..0000000000 --- a/examples/USER/plumed/in.peptide-plumed-eng-force-plumed +++ /dev/null @@ -1,41 +0,0 @@ -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 1.8181818181818181 - -group peptide type <= 12 -group one id 2 4 5 6 -group two id 80 82 83 84 -group ref id 37 -group colvar union one two ref - -fix 1 all nvt temp 363.0 363.0 90.90909090909091 tchain 1 - -fix 2 all plumed plumedfile plumed-engforce.dat outfile p.log - -#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz -#dump_modify 1 sort id - -thermo_style custom step temp etotal pe ke epair ebond f_2 -thermo 10 -dump dd all xyz 10 lammps.xyz -variable step equal step -variable pe equal pe -fix 5 all print 10 "$(v_step) $(v_pe)" file lammps_energy -dump mq all custom 200 mq_lammps id mass q - -run 101 diff --git a/examples/USER/plumed/in.peptide-plumed-engforce-ref b/examples/USER/plumed/in.peptide-plumed-engforce-ref deleted file mode 100644 index d812e2b015..0000000000 --- a/examples/USER/plumed/in.peptide-plumed-engforce-ref +++ /dev/null @@ -1,40 +0,0 @@ -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -group peptide type <= 12 -group one id 2 4 5 6 -group two id 80 82 83 84 -group ref id 37 -group colvar union one two ref - -fix 1 all nvt temp 300.0 300.0 100.0 tchain 1 - -fix 2 all plumed plumedfile plumed-eng-ref.dat outfile p.log - -#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz -#dump_modify 1 sort id - -thermo_style custom step temp etotal pe ke epair ebond f_2 -thermo 10 -dump dd all xyz 10 lammps.xyz -variable step equal step -variable pe equal pe -dump mq all custom 200 mq_lammps id mass q - -run 101 diff --git a/examples/USER/plumed/in.peptide-plumed-lammps-restraint b/examples/USER/plumed/in.peptide-plumed-lammps-restraint deleted file mode 100644 index 3476c76b22..0000000000 --- a/examples/USER/plumed/in.peptide-plumed-lammps-restraint +++ /dev/null @@ -1,44 +0,0 @@ -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -group peptide type <= 12 -group one id 2 4 5 6 -group two id 80 82 83 84 -group ref id 37 -group colvar union one two ref - -fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 -fix 6 all restrain bond 45 48 1000.0 1000.0 6.0 -fix 2 all plumed plumedfile plumed-norestraint.dat outfile p.log -fix 2a ref setforce 0.0 0.0 0.0 - -fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 - -#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz -#dump_modify 1 sort id - -thermo_style custom step temp etotal pe ke epair ebond f_2 -thermo 10 -dump dd all xyz 10 lammps.xyz -variable step equal step -variable pe equal pe -fix 5 all print 10 "$(v_step) $(v_pe)" file lammps_energy -dump mq all custom 200 mq_lammps id mass q - -run 101 diff --git a/examples/USER/plumed/in.peptide-plumed-npt b/examples/USER/plumed/in.peptide-plumed-npt deleted file mode 100644 index 1fe9e0c2fa..0000000000 --- a/examples/USER/plumed/in.peptide-plumed-npt +++ /dev/null @@ -1,43 +0,0 @@ -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -group peptide type <= 12 -group one id 2 4 5 6 -group two id 80 82 83 84 -group ref id 37 -group colvar union one two ref - -fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 -fix 1 all npt temp 275.0 275.0 100.0 iso 0.987 0.987 400.0 tchain 1 - -fix 2 all plumed plumedfile plumed_npt.dat outfile p.log -fix 2a ref setforce 0.0 0.0 0.0 - -#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz -#dump_modify 1 sort id - -thermo_style custom step temp etotal pe ke epair ebond f_2 -thermo 10 -dump dd all xyz 10 lammps.xyz -variable step equal step -variable pe equal pe -fix 5 all print 10 "$(v_step) $(v_pe)" file lammps_energy -dump mq all custom 200 mq_lammps id mass q - -run 101 diff --git a/examples/USER/plumed/in.peptide-plumed-npt2 b/examples/USER/plumed/in.peptide-plumed-npt2 deleted file mode 100644 index 984407d1e8..0000000000 --- a/examples/USER/plumed/in.peptide-plumed-npt2 +++ /dev/null @@ -1,43 +0,0 @@ -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -group peptide type <= 12 -group one id 2 4 5 6 -group two id 80 82 83 84 -group ref id 37 -group colvar union one two ref - -fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 -fix 1 all npt temp 275.0 275.0 100.0 iso 987.9 987.9 400.0 tchain 1 - -fix 2 all plumed plumedfile plumed_npt2.dat outfile p.log -fix 2a ref setforce 0.0 0.0 0.0 - -#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz -#dump_modify 1 sort id - -thermo_style custom step temp etotal pe ke epair ebond f_2 -thermo 10 -dump dd all xyz 10 lammps.xyz -variable step equal step -variable pe equal pe -fix 5 all print 10 "$(v_step) $(v_pe)" file lammps_energy -dump mq all custom 200 mq_lammps id mass q - -run 101 diff --git a/examples/USER/plumed/in.peptide-plumed-plumed-restraint b/examples/USER/plumed/in.peptide-plumed-plumed-restraint deleted file mode 100644 index 8ce35dd720..0000000000 --- a/examples/USER/plumed/in.peptide-plumed-plumed-restraint +++ /dev/null @@ -1,44 +0,0 @@ -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -group peptide type <= 12 -group one id 2 4 5 6 -group two id 80 82 83 84 -group ref id 37 -group colvar union one two ref - -fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 - -fix 2 all plumed plumedfile plumed-restraint.dat outfile p.log -fix 2a ref setforce 0.0 0.0 0.0 - -fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 - -#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz -#dump_modify 1 sort id - -thermo_style custom step temp etotal pe ke epair ebond f_2 -thermo 10 -dump dd all xyz 10 lammps.xyz -variable step equal step -variable pe equal pe -fix 5 all print 10 "$(v_step) $(v_pe)" file lammps_energy -dump mq all custom 200 mq_lammps id mass q - -run 101 diff --git a/examples/USER/plumed/p.log b/examples/USER/plumed/p.log new file mode 100644 index 0000000000..79d0bbd84c --- /dev/null +++ b/examples/USER/plumed/p.log @@ -0,0 +1,57 @@ +PLUMED: PLUMED is starting +PLUMED: Version: 2.4.2 (git: Unknown) compiled on Jul 11 2018 at 19:09:03 +PLUMED: Please cite this paper when using PLUMED [1] +PLUMED: For further information see the PLUMED web page at http://www.plumed.org +PLUMED: Root: /Users/gareth/MD_code/lammps-permanent/lammps/lib/plumed/plumed2-2.4.2/ +PLUMED: For installed feature, see /Users/gareth/MD_code/lammps-permanent/lammps/lib/plumed/plumed2-2.4.2//src/config/config.txt +PLUMED: Molecular dynamics engine: LAMMPS +PLUMED: Precision of reals: 8 +PLUMED: Running over 1 node +PLUMED: Number of threads: 1 +PLUMED: Cache line size: 512 +PLUMED: Number of atoms: 2004 +PLUMED: File suffix: +PLUMED: FILE: plumed.dat +PLUMED: Action UNITS +PLUMED: with label @0 +PLUMED: length: A +PLUMED: energy: kcal/mol +PLUMED: time: ps +PLUMED: charge: e +PLUMED: mass: amu +PLUMED: using physical units +PLUMED: inside PLUMED, Boltzmann constant is 0.001987 +PLUMED: Action DISTANCE +PLUMED: with label dd +PLUMED: between atoms 45 48 +PLUMED: using periodic boundary conditions +PLUMED: Action RESTRAINT +PLUMED: with label @2 +PLUMED: with arguments dd +PLUMED: added component to this action: @2.bias +PLUMED: at 6.000000 +PLUMED: with harmonic force constant 2000.000000 +PLUMED: and linear force constant 0.000000 +PLUMED: added component to this action: @2.force2 +PLUMED: Action PRINT +PLUMED: with label @3 +PLUMED: with stride 1 +PLUMED: with arguments dd +PLUMED: on file colvar +PLUMED: with format %f +PLUMED: END FILE: plumed.dat +PLUMED: Timestep: 0.002000 +PLUMED: KbT has not been set by the MD engine +PLUMED: It should be set by hand where needed +PLUMED: Relevant bibliography: +PLUMED: [1] Tribello, Bonomi, Branduardi, Camilloni, and Bussi, Comput. Phys. Commun. 185, 604 (2014) +PLUMED: Please read and cite where appropriate! +PLUMED: Finished setup +PLUMED: Cycles Total Average Minumum Maximum +PLUMED: 1 0.020354 0.020354 0.020354 0.020354 +PLUMED: 1 Prepare dependencies 102 0.000256 0.000003 0.000001 0.000006 +PLUMED: 2 Sharing data 102 0.010002 0.000098 0.000078 0.000546 +PLUMED: 3 Waiting for data 102 0.001398 0.000014 0.000011 0.000072 +PLUMED: 4 Calculating (forward loop) 102 0.001797 0.000018 0.000013 0.000058 +PLUMED: 5 Applying (backward loop) 102 0.002666 0.000026 0.000022 0.000062 +PLUMED: 6 Update 102 0.001126 0.000011 0.000007 0.000055 diff --git a/examples/USER/plumed/plumed-eng-ref.dat b/examples/USER/plumed/plumed-eng-ref.dat deleted file mode 100644 index 90e589157e..0000000000 --- a/examples/USER/plumed/plumed-eng-ref.dat +++ /dev/null @@ -1,2 +0,0 @@ -e: ENERGY -PRINT ARG=e FILE=energy_ref FMT=%8.4f diff --git a/examples/USER/plumed/plumed-engforce.dat b/examples/USER/plumed/plumed-engforce.dat deleted file mode 100644 index 31a1564798..0000000000 --- a/examples/USER/plumed/plumed-engforce.dat +++ /dev/null @@ -1,3 +0,0 @@ -e: ENERGY -RESTRAINT ARG=e AT=0 SLOPE=0.1 -PRINT ARG=e FILE=engforced FMT=%8.4f diff --git a/examples/USER/plumed/plumed-norestraint.dat b/examples/USER/plumed/plumed-norestraint.dat deleted file mode 100644 index 1fed74ae81..0000000000 --- a/examples/USER/plumed/plumed-norestraint.dat +++ /dev/null @@ -1,3 +0,0 @@ -UNITS LENGTH=A -dd: DISTANCE ATOMS=45,48 -PRINT ARG=dd FILE=lammps_restraint FMT=%8.4f diff --git a/examples/USER/plumed/plumed-restraint.dat b/examples/USER/plumed/plumed-restraint.dat deleted file mode 100644 index 6ae4c8ce10..0000000000 --- a/examples/USER/plumed/plumed-restraint.dat +++ /dev/null @@ -1,4 +0,0 @@ -UNITS LENGTH=A ENERGY=kcal/mol -dd: DISTANCE ATOMS=45,48 -RESTRAINT ARG=dd KAPPA=2000 AT=6.0 -PRINT ARG=dd FILE=plumed_restraint FMT=%8.4f diff --git a/examples/USER/plumed/plumed.dat b/examples/USER/plumed/plumed.dat index 7fe1290c0d..0437836d03 100644 --- a/examples/USER/plumed/plumed.dat +++ b/examples/USER/plumed/plumed.dat @@ -1,7 +1,4 @@ -UNITS ENERGY=kcal/mol -c1: COM ATOMS=2,4,5,6 -c2: COM ATOMS=80,82,83,84 -energy: ENERGY -DUMPATOMS ATOMS=1-2004 FILE=plumed.xyz UNITS=A PRECISION=4 STRIDE=10 -PRINT ARG=energy STRIDE=10 FMT=%8.4f FILE=plmd_energy -DUMPMASSCHARGE FILE=mq_plumed +UNITS LENGTH=A ENERGY=kcal/mol +dd: DISTANCE ATOMS=45,48 +RESTRAINT ARG=dd KAPPA=2000 AT=6.0 +PRINT ARG=dd FILE=colvar diff --git a/examples/USER/plumed/plumed_npt.dat b/examples/USER/plumed/plumed_npt.dat deleted file mode 100644 index 53579ac4ec..0000000000 --- a/examples/USER/plumed/plumed_npt.dat +++ /dev/null @@ -1,2 +0,0 @@ -vv: VOLUME -PRINT ARG=vv FILE=plmd_volume_without_restraint FMT=%8.5f diff --git a/examples/USER/plumed/plumed_npt2.dat b/examples/USER/plumed/plumed_npt2.dat deleted file mode 100644 index 2074128cd0..0000000000 --- a/examples/USER/plumed/plumed_npt2.dat +++ /dev/null @@ -1,3 +0,0 @@ -vv: VOLUME -RESTRAINT AT=0.0 ARG=vv SLOPE=-60.221429 -PRINT ARG=vv FILE=plmd_volume_with_restraint FMT=%8.5f From 2e79d9f340aa2f7bb12b45315f705f49630d366a Mon Sep 17 00:00:00 2001 From: Gareth Tribello Date: Thu, 25 Oct 2018 21:45:35 +0100 Subject: [PATCH 14/72] Merged Pablo's fixes into the plumed interface for lammps --- src/USER-PLUMED/fix_plumed.cpp | 161 +++++++++++++++++++++++++++------ src/USER-PLUMED/fix_plumed.h | 6 ++ 2 files changed, 139 insertions(+), 28 deletions(-) diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp index 32ff09b8c2..794ab50f82 100644 --- a/src/USER-PLUMED/fix_plumed.cpp +++ b/src/USER-PLUMED/fix_plumed.cpp @@ -26,7 +26,9 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : nlocal(0), gatindex(NULL), masses(NULL), - charges(NULL) + charges(NULL), + id_pe(NULL), + id_press(NULL) { // Not sure this is really necessary: if (!atom->tag_enable) error->all(FLERR,"fix plumed requires atom tags"); @@ -145,16 +147,48 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : p->cmd("init"); // Define compute to calculate potential energy - char *id_pe = (char *) "thermo_pe"; + id_pe = new char[7]; + id_pe = (char *) "plmd_pe"; + char **newarg = new char*[3]; + newarg[0] = id_pe; + newarg[1] = (char *) "all"; + newarg[2] = (char *) "pe"; + modify->add_compute(3,newarg); + delete [] newarg; int ipe = modify->find_compute(id_pe); c_pe = modify->compute[ipe]; - // Trigger computation of potential energy every step - c_pe->addstep(update->ntimestep+1); + +// Define compute to calculate pressure tensor + id_press = new char[9]; + id_press = (char *) "plmd_press"; + newarg = new char*[5]; + newarg[0] = id_press; + newarg[1] = (char *) "all"; + newarg[2] = (char *) "pressure"; + newarg[3] = (char *) "NULL"; + newarg[4] = (char *) "virial"; + modify->add_compute(5,newarg); + delete [] newarg; + int ipress = modify->find_compute(id_press); + c_press = modify->compute[ipress]; + + // Check if nh type fixes have been called + // See comment in the setup method + for (int i = 0; i < modify->nfix; i++) { + if ( strncmp(modify->fix[i]->style,"nph",3) || + strncmp(modify->fix[i]->style,"nph_sphere",10) || + strncmp(modify->fix[i]->style,"npt",3) || + strncmp(modify->fix[i]->style,"npt_sphere",10) ) + error->all(FLERR,"Fix plumed must be called before fix_nh derived fixes, " + "for instance nph and npt fixes"); + } } FixPlumed::~FixPlumed() { delete p; + modify->delete_compute(id_pe); + modify->delete_compute(id_press); } int FixPlumed::setmask() @@ -172,10 +206,22 @@ void FixPlumed::init() { if (strcmp(update->integrate_style,"respa") == 0) nlevels_respa = ((Respa *) update->integrate)->nlevels; + // This avoids nan pressure if compute_pressure is called + // in a setup method + for(int i=0;i<6;i++) virial[i] = 0.; } void FixPlumed::setup(int vflag) { + // Here there is a crucial issue connected to constant pressure + // simulations. The fix_nh will call the compute_pressure inside + // the setup method, that is executed once and for all at the + // beginning of the simulation. Since our fix has a contribution + // to the virial, when this happens the variable virial must have + // been calculated. In other words, the setup method of fix_plumed + // has to be executed first. This creates a race condition with the + // setup method of fix_nh. This is why in the constructor I check if + // nh fixes have already been called. if (strcmp(update->integrate_style,"verlet") == 0) post_force(vflag); else { @@ -187,6 +233,8 @@ void FixPlumed::setup(int vflag) void FixPlumed::min_setup(int vflag) { + // This has to be checked. + // For instance it might have problems with fix_box_relax post_force(vflag); } @@ -248,6 +296,9 @@ void FixPlumed::post_force(int vflag) box[2][1]=domain->h[3]; box[2][0]=domain->h[4]; box[1][0]=domain->h[5]; + // Make initial of virial of this fix zero + // The following line is very important, otherwise the compute pressure will include + for(int i=0;i<6;++i) virial[i] = 0.; // local variable with timestep: int step=update->ntimestep; @@ -259,33 +310,87 @@ void FixPlumed::post_force(int vflag) p->cmd("setForces",&atom->f[0][0]); p->cmd("setMasses",&masses[0]); if(atom->q) p->cmd("setCharges",&charges[0]); - p->cmd("setVirial",&plmd_virial[0][0]); p->cmd("getBias",&bias); + // Pass virial to plumed + // If energy is needed virial_plmd is equal to Lammps' virial + // If energy is not needed virial_plmd is initialized to zero + // In the first case the virial will be rescaled and an extra term will be added + // In the latter case only an extra term will be added + p->cmd("setVirial",&plmd_virial[0][0]); + p->cmd("prepareCalc"); -// pass the energy - double pot_energy = 0.; - c_pe->compute_scalar(); - c_pe->invoked_flag |= INVOKED_SCALAR; - pot_energy = c_pe->scalar; - int nprocs; - // Divide energy by number of processors - // Plumed wants it this way - MPI_Comm_size(world,&nprocs); - pot_energy /= nprocs; - p->cmd("setEnergy",&pot_energy); - // Trigger computation of potential energy every step + plumedNeedsEnergy=0; + p->cmd("isEnergyNeeded",&plumedNeedsEnergy); + + // Pass potential energy and virial if needed + double *virial_lmp; + if (plumedNeedsEnergy) { + // Error if tail corrections are included + if (force->pair && force->pair->tail_flag) + error->all(FLERR,"Tail corrections to the pair potential included." + " The energy cannot be biased in this case." + " Remove the tail corrections by removing the" + " command: pair_modify tail yes"); + // compute the potential energy + double pot_energy = 0.; + c_pe->compute_scalar(); + pot_energy = c_pe->scalar; + // Divide energy by number of processes + // Plumed wants it this way + int nprocs; + MPI_Comm_size(world,&nprocs); + pot_energy /= nprocs; + p->cmd("setEnergy",&pot_energy); + // Compute pressure due to the virial (no kinetic energy term!) + c_press->compute_vector(); + virial_lmp = c_press->vector; + // Check if pressure is finite + if (!std::isfinite(virial_lmp[0]) || !std::isfinite(virial_lmp[1]) || !std::isfinite(virial_lmp[2]) + || !std::isfinite(virial_lmp[3]) || !std::isfinite(virial_lmp[4]) || !std::isfinite(virial_lmp[5])) + error->all(FLERR,"Non-numeric virial - Plumed cannot work with that"); + // Convert pressure to virial per number of MPI processes + // From now on all virials are divided by the number of MPI processes + double nktv2p = force->nktv2p; + double inv_volume; + if (domain->dimension == 3) { + inv_volume = 1.0 / (domain->xprd * domain->yprd * domain->zprd); + } else { + inv_volume = 1.0 / (domain->xprd * domain->yprd); + } + for(int i=0;i<6;i++) virial_lmp[i] /= (inv_volume * nktv2p * nprocs); + // Convert virial from lammps to plumed representation + plmd_virial[0][0]=-virial_lmp[0]; + plmd_virial[1][1]=-virial_lmp[1]; + plmd_virial[2][2]=-virial_lmp[2]; + plmd_virial[0][1]=-virial_lmp[3]; + plmd_virial[0][2]=-virial_lmp[4]; + plmd_virial[1][2]=-virial_lmp[5]; + } else { + virial_lmp = new double[6]; + for(int i=0;i<6;i++) virial_lmp[i] = 0.; + } + // do the real calculation: + p->cmd("performCalc"); + +// retransform virial to lammps representation and assign it to this fix's virial. +// Plumed is giving back the full virial and therefore we have to subtract the +// initial virial i.e. virial_lmp. +// The vector virial contains only the contribution added by plumed +// The calculation of the pressure will be done by a compute pressure and will +// include this contribution. + virial[0] = -plmd_virial[0][0]-virial_lmp[0]; + virial[1] = -plmd_virial[1][1]-virial_lmp[1]; + virial[2] = -plmd_virial[2][2]-virial_lmp[2]; + virial[3] = -plmd_virial[0][1]-virial_lmp[3]; + virial[4] = -plmd_virial[0][2]-virial_lmp[4]; + virial[5] = -plmd_virial[1][2]-virial_lmp[5]; + + // Ask for the computes in the next time step + // such that the virial and energy are tallied. + // This should be changed to something that triggers the + // calculation only if plumed needs it. c_pe->addstep(update->ntimestep+1); - -// do the real calculation: - p->cmd("calc"); - -// retransform virial to lammps representation: - Fix::virial[0]=-plmd_virial[0][0]; - Fix::virial[1]=-plmd_virial[1][1]; - Fix::virial[2]=-plmd_virial[2][2]; - Fix::virial[3]=-plmd_virial[0][1]; - Fix::virial[4]=-plmd_virial[0][2]; - Fix::virial[5]=-plmd_virial[1][2]; + c_press->addstep(update->ntimestep+1); } void FixPlumed::post_force_respa(int vflag, int ilevel, int iloop) diff --git a/src/USER-PLUMED/fix_plumed.h b/src/USER-PLUMED/fix_plumed.h index 6bd6d59f39..6b067e1920 100644 --- a/src/USER-PLUMED/fix_plumed.h +++ b/src/USER-PLUMED/fix_plumed.h @@ -45,6 +45,12 @@ class FixPlumed : public Fix { double bias; // Compute for the energy class Compute *c_pe; +// Compute for the pressure + class Compute *c_press; +// Flag to trigger calculation of the energy and virial + int plumedNeedsEnergy; +// ID for potential energy and pressure compute + char *id_pe, *id_press; }; }; From 4fa78a78deb6175d0bed0abc02e035e164953144 Mon Sep 17 00:00:00 2001 From: Gareth Tribello Date: Fri, 26 Oct 2018 22:12:17 +0100 Subject: [PATCH 15/72] Added instructions on PLUMED to build extras and Package details pages of manual --- doc/src/Build_extras.txt | 57 ++++++++++++++++++++++++++++++++++++ doc/src/Packages_details.txt | 28 ++++++++++++++++++ 2 files changed, 85 insertions(+) diff --git a/doc/src/Build_extras.txt b/doc/src/Build_extras.txt index d256a1afc8..e4ab6b9541 100644 --- a/doc/src/Build_extras.txt +++ b/doc/src/Build_extras.txt @@ -41,6 +41,7 @@ This is the list of packages that may require additional steps. "USER-ATC"_#user-atc, "USER-AWPMD"_#user-awpmd, "USER-COLVARS"_#user-colvars, +"USER-PLUMED" _#user-plumed, "USER-H5MD"_#user-h5md, "USER-INTEL"_#user-intel, "USER-MOLFILE"_#user-molfile, @@ -712,6 +713,62 @@ a corresponding Makefile.lammps.machine file. :line +USER-PLUMED package :h4,link(user-plumed) + +[CMake build]: + +[Traditional make]: + +Before building LAMMPS with this package, you must first build +PLUMED. We recommending building PLUMED separately to LAMMPS using +the instructions that can be found at http://plumed.github.io/doc-master/user-doc/html/_installation.html. +Before compiling LAMMPS you can then install the fix plumed command +and compile LAMMPS in the usual manner: + +make yes-user-plumed +make machine :pre + +Once this compilation completes you should be able to run LAMMPS in the usual +way. When running LAMMPS with an input script that contains a fix +plumed command LAMMPS will try to call the PLUMED runtime library. PLUMED +must therefore be available in your path if LAMMPS is compiled in this way. + +On some machines it is not possible to call runtime libraries in the way described +above. When compiling on these machines it is thus better to statically link +PLUMED when compiling LAMMPS. To do this you must either download a PLUMED +tarball from http://www.plumed.org/get-it or clone it using +git clone https://github.com/plumed/plumed2.git. If you download the tarball +unpack it in the /lib/plumed directory. Similarly if you clone +it clone it to the /lib/plumed directory as if there is a version of PLUMED within +this directory LAMMPS will always try to statically link the version of PLUMED +that this directory contains instead of dynamically linking the library. + +Once you have downloaded PLUMED into /lib/plumed you must again build the code +here by following the instructions that can be found at +http://plumed.github.io/doc-master/user-doc/html/_installation.html. + +You can statically link PLUMED manually and if you want to access the full +range of PLUMED functionalities this is what you should do. If you only want the +basic range of functionalities, however, (i.e. no user contributed modules) then +you can download and compile PLUMED in one step from the lammps/src dir, using a +command like like those below: + +make lib-plumed # print help message +make lib-plumed args="-b" # download and build the latest stable version of PLUMED + +These commands will simply invoke the lib/plumed/Install.py script with +args specified. Furthermore, once the script has completed you should +have a compiled version of PLUMED. With this built you can install/un-install +PLUMED and build LAMMPS in the usual manner: + +make yes-user-plumed +make machine :pre + +make no-user-plumed +make machine :pre + +:line + USER-H5MD package :h4,link(user-h5md) To build with this package you must have the HDF5 software package diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt index 031858e846..87f2493f93 100644 --- a/doc/src/Packages_details.txt +++ b/doc/src/Packages_details.txt @@ -1200,6 +1200,34 @@ examples/USER/colvars :ul :line +USER-PLUMED package :link(USER-PLUMED),h4 + +[Contents:] + +The fix plumed command allows you to use the plugin for molecular +dynamics PLUMED to analyse and bias your LAMMPS trajectory on the fly. +In practise PLUMED is called from within the lammps input script by using +the "fix plumed _fix_plumed.html command. + +[Authors:] The PLUMED library is written and maintained by +Massimilliano Bonomi, Giovanni Bussi, Carlo Camiloni and +Gareth Tribello. + +[Install:] + +This package has "specific installation +instructions"_Build_extras.html#gpu on the "Build +extras"_Build_extras.html doc page. + +[Supporting info:] + +src/USER-PLUMED/README +lib/plumed/README +"fix plumed "_fix_plumed.html +examples/USER/plumed :ul + +:line + USER-DIFFRACTION package :link(PKG-USER-DIFFRACTION),h4 [Contents:] From f70af61b35d97d3e30c322b606e1b7af03cbb9b9 Mon Sep 17 00:00:00 2001 From: Gareth Tribello Date: Sun, 28 Oct 2018 09:27:22 +0000 Subject: [PATCH 16/72] Added new version of Plumed wrapper --- src/USER-PLUMED/Plumed.cpp | 471 ++----------------------------------- 1 file changed, 22 insertions(+), 449 deletions(-) diff --git a/src/USER-PLUMED/Plumed.cpp b/src/USER-PLUMED/Plumed.cpp index f279c4a0eb..787a178cbd 100644 --- a/src/USER-PLUMED/Plumed.cpp +++ b/src/USER-PLUMED/Plumed.cpp @@ -19,453 +19,26 @@ You should have received a copy of the GNU Lesser General Public License along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ + +/* + Do not link plumed directly but rather do it at runtime +*/ +#define __PLUMED_WRAPPER_LINK_RUNTIME 1 + +/* + Make sure the inline C++ interface is not included here. + Should not be necessary, but it doesn't hurt. +*/ +#define __PLUMED_WRAPPER_CXX 0 + +/* + Tell Plumed.h to emit the whole implementation +*/ +#define __PLUMED_WRAPPER_IMPLEMENTATION 1 + +/* + Emit fortran wrappers +*/ +#define __PLUMED_WRAPPER_FORTRAN 1 + #include "Plumed.h" - -#ifdef __PLUMED_HAS_DLOPEN -#include -#endif -#include -#include -#include -#include -#include - -/* DECLARATION USED ONLY IN THIS FILE */ - -#ifdef __cplusplus -extern "C" { -#endif - -/** - Function pointer to plumed_create -*/ - -typedef void*(*plumed_create_pointer)(void); -/** - Function pointer to plumed_cmd -*/ -typedef void(*plumed_cmd_pointer)(void*,const char*,const void*); - -/** - Function pointer to plumed_finalize -*/ -typedef void(*plumed_finalize_pointer)(void*); - -/** - Holder for plumedmain function pointers. -*/ -typedef struct { - plumed_create_pointer create; - plumed_cmd_pointer cmd; - plumed_finalize_pointer finalize; -} plumed_plumedmain_function_holder; - -/** - Holder for plumed symbol table. -*/ -typedef struct { - int version; - plumed_plumedmain_function_holder functions; -} plumed_symbol_table_type; - -/** - Register for plumedmain function pointers -*/ -plumed_plumedmain_function_holder* plumed_kernel_register(const plumed_plumedmain_function_holder*); - -#ifdef __PLUMED_STATIC_KERNEL -/* Real interface */ -void*plumed_plumedmain_create(void); -void plumed_plumedmain_cmd(void*,const char*,const void*); -void plumed_plumedmain_finalize(void*); -#else -/* dummy interface */ -void*plumed_dummy_create(void); -void plumed_dummy_cmd(void*,const char*,const void*); -void plumed_dummy_finalize(void*); -#endif - -#ifdef __cplusplus -} -#endif - -/* END OF DECLARATION USED ONLY IN THIS FILE */ - -/* These are the dummy routines which are used when plumed is not available */ - -#ifdef __PLUMED_STATIC_KERNEL - -static int installed=1; - -#else - -static int installed=0; - -static int dummy; - -void*plumed_dummy_create(void) { - return (void*)&dummy; -} - -void plumed_dummy_cmd(void*p,const char*key,const void*val) { - (void) p; /* avoid warning on unused parameter */ - (void) key; /* avoid warning on unused parameter */ - (void) val; /* avoid warning on unused parameter */ - fprintf(stderr,"+++ ERROR: you are trying to use plumed, but it is not available +++\n"); - fprintf(stderr,"+++ Check your PLUMED_KERNEL environment variable +++\n"); - exit(1); -} - -void plumed_dummy_finalize(void*p) { - (void) p; /* avoid warning on unused parameter */ -} - -#endif - -plumed_plumedmain_function_holder* plumed_kernel_register(const plumed_plumedmain_function_holder* f) { - /* - Argument f is present for historical reasons but ignored in PLUMED>=2.5. - */ - if(f) { - if(getenv("PLUMED_LOAD_DEBUG")) { - fprintf(stderr,"+++ Ignoring registration at %p (%p,%p,%p) +++\n",(void*)f,(void*)f->create,(void*)f->cmd,(void*)f->finalize); - } - } -#ifdef __PLUMED_STATIC_KERNEL - /* - When __PLUMED_STATIC_KERNEL is defined, the function holder is initialized - to statically bound plumed_plumedmain_create, plumed_plumedmain_cmd, plumed_plumedmain_finalize and - cannot be changed. This saves from mis-set values for PLUMED_KERNEL. - */ - static plumed_plumedmain_function_holder g= {plumed_plumedmain_create,plumed_plumedmain_cmd,plumed_plumedmain_finalize}; -#else - /* - On the other hand, for runtime binding, we use dlsym to find the relevant functions. - Notice that as of PLUMED 2.5 self registration of the kernel is ignored, so argument f - is not used anymore. - Also notice that we should put some guard here for safe multithread calculations. - */ - static plumed_plumedmain_function_holder g= {plumed_dummy_create,plumed_dummy_cmd,plumed_dummy_finalize}; - static int first=1; -#ifdef __PLUMED_HAS_DLOPEN - const char* path; - char* pathcopy; - void* p; - char* pc; - plumed_symbol_table_type* plumed_symbol_table_ptr; - plumed_plumedmain_function_holder functions; - char* debug; - size_t strlenpath; - int dlopenmode; - /* - f==NULL is required here otherwise we would enter this block a second time - when plumed_kernel_register is called by the just loaded shared library. - */ - if(first && f==NULL) { - path=getenv("PLUMED_KERNEL"); - debug=getenv("PLUMED_LOAD_DEBUG"); -#ifdef __PLUMED_DEFAULT_KERNEL - /* - This variable allows a default path for the kernel to be hardcoded. - Can be useful for hardcoding the predefined plumed location - still allowing the user to override this choice setting PLUMED_KERNEL. - The path should be chosen at compile time adding e.g. - -D__PLUMED_DEFAULT_KERNEL=/opt/local/lib/libplumed.dylib - */ - /* This is required to add quotes */ -#define PLUMED_QUOTE_DIRECT(name) #name -#define PLUMED_QUOTE(macro) PLUMED_QUOTE_DIRECT(macro) - if(! (path && (*path) )) path=PLUMED_QUOTE(__PLUMED_DEFAULT_KERNEL); -#endif - if(path && (*path)) { - fprintf(stderr,"+++ Loading the PLUMED kernel runtime +++\n"); - fprintf(stderr,"+++ PLUMED_KERNEL=\"%s\" +++\n",path); - if(getenv("PLUMED_LOAD_NAMESPACE") && !strcmp(getenv("PLUMED_LOAD_NAMESPACE"),"LOCAL")) { - dlopenmode=RTLD_NOW|RTLD_LOCAL; - if(debug) fprintf(stderr,"+++ Loading with mode RTLD_NOW|RTLD_LOCAL +++\n"); - } else { - dlopenmode=RTLD_NOW|RTLD_GLOBAL; - if(debug) fprintf(stderr,"+++ Loading with mode RTLD_NOW|RTLD_GLOBAL +++\n"); - } - p=dlopen(path,dlopenmode); - if(!p) { - /* - Something went wrong. We try to remove "Kernel" string from the PLUMED_KERNEL variable - and load directly the shared library. Notice that this particular path is only expected - to be necessary when using PLUMED<=2.4 and the symbols in the main executable are - not visible. All the other cases (either PLUMED>=2.5 or symbols in the main executable visible) - should work correctly without entering here. - */ - fprintf(stderr,"+++ An error occurred. Message from dlopen(): %s +++\n",dlerror()); - strlenpath=strlen(path); - pathcopy=(char*) malloc(strlenpath+1); - strncpy(pathcopy,path,strlenpath+1); - pc=pathcopy+strlenpath-6; - while(pc>=pathcopy && memcmp(pc,"Kernel",6)) pc--; - if(pc>=pathcopy) { - memmove(pc, pc+6, strlen(pc)-5); - fprintf(stderr,"+++ Trying %s +++\n",pathcopy); - p=dlopen(pathcopy,dlopenmode); - if(!p) fprintf(stderr,"+++ An error occurred. Message from dlopen(): %s +++\n",dlerror()); - } - free(pathcopy); - } - if(p) { - functions.create=NULL; - functions.cmd=NULL; - functions.finalize=NULL; - /* - If the library was loaded, use dlsym to initialize pointers. - Notice that as of PLUMED 2.5 we ignore self registrations. - Pointers are searched in the form of a single pointer to a structure, which - is the standard way in PLUMED 2.5, as well as using alternative names used in - PLUMED 2.0 to 2.4 (e.g. plumedmain_create) and in some intermediate versions between - PLUMED 2.4 and 2.5 (e.g. plumed_plumedmain_create). The last chance is probably - unnecessary and might be removed at some point. - */ - plumed_symbol_table_ptr=(plumed_symbol_table_type*) dlsym(p,"plumed_symbol_table"); - if(plumed_symbol_table_ptr) functions=plumed_symbol_table_ptr->functions; - if(debug && plumed_symbol_table_ptr) { - fprintf(stderr,"+++ plumed_symbol_table version %i found at %p +++\n",plumed_symbol_table_ptr->version,(void*)plumed_symbol_table_ptr); - fprintf(stderr,"+++ plumed_function_pointers found at %p (%p,%p,%p) +++\n",(void*)&plumed_symbol_table_ptr->functions,(void*)functions.create,(void*)functions.cmd,(void*)functions.finalize); - } - - if(!functions.create) { - functions.create=(plumed_create_pointer) dlsym(p,"plumedmain_create"); - if(debug && functions.create) fprintf(stderr,"+++ %s found at %p +++\n","plumedmain_create",(void*)functions.create); - } - if(!functions.create) { - functions.create=(plumed_create_pointer) dlsym(p,"plumed_plumedmain_create"); - if(debug && functions.create) fprintf(stderr,"+++ %s found at %p +++\n","plumed_plumedmain_create",(void*)functions.create); - } - - if(!functions.cmd) { - functions.cmd=(plumed_cmd_pointer) dlsym(p,"plumedmain_cmd"); - if(debug && functions.cmd) fprintf(stderr,"+++ %s found at %p +++\n","plumedmain_cmd",(void*)functions.cmd); - } - if(!functions.cmd) { - functions.cmd=(plumed_cmd_pointer) dlsym(p,"plumed_plumedmain_cmd"); - if(debug && functions.cmd) fprintf(stderr,"+++ %s found at %p +++\n","plumed_plumedmain_cmd",(void*)functions.cmd); - } - - if(!functions.finalize) { - functions.finalize=(plumed_finalize_pointer) dlsym(p,"plumedmain_finalize"); - if(debug && functions.finalize) fprintf(stderr,"+++ %s found at %p +++\n","plumedmain_finalize",(void*)functions.finalize); - } - if(!functions.finalize) { - functions.finalize=(plumed_finalize_pointer) dlsym(p,"plumed_plumedmain_finalize"); - if(debug && functions.finalize) fprintf(stderr,"+++ %s found at %p +++\n","plumed_plumedmain_finalize",(void*)functions.finalize); - } - - if(functions.create && functions.cmd && functions.finalize) { - g=functions; - installed=1; - } else { - if(!functions.create) fprintf(stderr,"+++ pointer to (plumed_)plumedmain_create not found +++\n"); - if(!functions.cmd) fprintf(stderr,"+++ pointer to (plumed_)plumedmain_cmd not found +++\n"); - if(!functions.finalize) fprintf(stderr,"+++ pointer to (plumed_)plumedmain_finalize not found +++\n"); - } - } - } - first=0; - } -#endif -#endif - return &g; -} - -/* C wrappers: */ - -plumed plumed_create(void) { - plumed p; - plumed_plumedmain_function_holder*h=plumed_kernel_register(NULL); - assert(h); - assert(h->create); - p.p=(*(h->create))(); - assert(p.p); - return p; -} - -void plumed_cmd(plumed p,const char*key,const void*val) { - plumed_plumedmain_function_holder*h=plumed_kernel_register(NULL); - assert(p.p); - assert(h); - assert(h->cmd); - (*(h->cmd))(p.p,key,val); -} - -void plumed_finalize(plumed p) { - plumed_plumedmain_function_holder*h=plumed_kernel_register(NULL); - assert(p.p); - assert(h); - assert(h->finalize); - (*(h->finalize))(p.p); - p.p=NULL; -} - -int plumed_installed(void) { - plumed_kernel_register(NULL); - return installed; -} - -/* we declare a Plumed_g_main object here, in such a way that it is always available */ - -static plumed gmain= {NULL}; - -plumed plumed_global(void) { - return gmain; -} - -void plumed_gcreate(void) { - assert(gmain.p==NULL); - gmain=plumed_create(); -} - -void plumed_gcmd(const char*key,const void*val) { - assert(gmain.p); - plumed_cmd(gmain,key,val); -} - -void plumed_gfinalize(void) { - assert(gmain.p); - plumed_finalize(gmain); - gmain.p=NULL; -} - -int plumed_ginitialized(void) { - if(gmain.p) return 1; - else return 0; -} - -void plumed_c2f(plumed p,char*c) { - unsigned i; - unsigned char* cc; - /* - Convert the address stored in p.p into a proper FORTRAN string - made of only ASCII characters. For this to work, the two following - assertions should be satisfied: - */ - assert(CHAR_BIT<=12); - assert(sizeof(p.p)<=16); - - assert(c); - cc=(unsigned char*)&p.p; - for(i=0; i Date: Sun, 28 Oct 2018 18:12:02 -0400 Subject: [PATCH 17/72] remove file that is not present --- src/.gitignore | 1 - 1 file changed, 1 deletion(-) diff --git a/src/.gitignore b/src/.gitignore index 641c4d5499..9a4871d250 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -63,7 +63,6 @@ /fix_plumed.h /Plumed.cpp /Plumed.h -/Plumed.inc /dump_molfile.cpp /dump_molfile.h /molfile_interface.cpp From a60b6d1ab8a5be3560a4b4361540bcc442bd4bec Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 28 Oct 2018 18:12:32 -0400 Subject: [PATCH 18/72] add feature to python lib install script to support existing installation and use links --- lib/plumed/Install.py | 56 ++++++++++++++++++++++++++++++------------- 1 file changed, 39 insertions(+), 17 deletions(-) diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py index 86e7cb7522..438516b0b6 100644 --- a/lib/plumed/Install.py +++ b/lib/plumed/Install.py @@ -13,15 +13,18 @@ Syntax from src dir: make lib-plumed args="-b" or: make lib-plumed args="-b -v 2.4.2" Syntax from lib dir: python Install.py -b -v 2.4.2 or: python Install.py -b + or: python Install.py -p /usr/local/plumed-2.4.2 specify one or more options, order does not matter -b = download and build the plumed2 library - -v = set version of Voro++ to download and build (default: latest stable version) + -p = specify folder of existing plumed2 installation + -v = set version of plumed2 to download and build (default: 2.4.2) Example: make lib-plumed args="-b" # download/build in lib/plumed/plumed2 +make lib-plumed args="-p $HOME/plumed-2.4.2" # use existing Plumed2 installation in $HOME/plumed-2.4.2 """ # settings @@ -93,6 +96,7 @@ if nargs == 0: error() homepath = "." buildflag = False +pathflag = False suffixflag = False linkflag = True @@ -102,6 +106,11 @@ while iarg < nargs: if iarg+2 > nargs: error() version = args[iarg+1] iarg += 2 + elif args[iarg] == "-p": + if iarg+2 > nargs: error() + plumedpath = fullpath(args[iarg+1]) + pathflag = True + iarg += 2 elif args[iarg] == "-b": buildflag = True iarg += 1 @@ -109,7 +118,17 @@ while iarg < nargs: homepath = fullpath(homepath) -# download and unpack plumed tarball +if (pathflag): + if not os.path.isdir(plumedpath): error("Plumed2 path does not exist") + homedir = plumedpath + +if (buildflag and pathflag): + error("Cannot use -b and -p flag at the same time") + +if (not buildflag and not pathflag): + error("Have to use either -b or -p flag") + +# download and unpack plumed2 tarball if buildflag: url = "https://github.com/plumed/plumed2/archive/v%s.tar.gz" % version @@ -118,8 +137,11 @@ if buildflag: geturl(url,filename) print("Unpacking plumed tarball ...") - if os.path.exists("%s/%s" % (homepath,version)): - cmd = 'rm -rf "%s/%s"' % (homepath,version) + if os.path.exists("%s/plumed2-%s" % (homepath,version)): + cmd = 'rm -rf "%s/plumed2-%s"' % (homepath,version) + subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + if os.path.exists("%s/plumed2" % (homepath)): + cmd = 'rm -rf "%s/plumed2"' % (homepath) subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) cmd = 'cd "%s"; tar -xzvf v%s.tar.gz' % (homepath,version) subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) @@ -129,19 +151,19 @@ if buildflag: if buildflag: print("Building plumed ...") - cmd = 'cd %s/plumed2-%s; ./configure ; make' % (homepath,version) + cmd = 'cd %s/plumed2-%s; ./configure --prefix=%s/plumed2 ; make ; make install' % (homepath,version,homepath) txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) print(txt.decode('UTF-8')) # -# # create 2 links in lib/voronoi to Voro++ src dir -# -# if linkflag: -# print("Creating links to Voro++ include and lib files") -# if os.path.isfile("includelink") or os.path.islink("includelink"): -# os.remove("includelink") -# if os.path.isfile("liblink") or os.path.islink("liblink"): -# os.remove("liblink") -# cmd = 'ln -s "%s/src" includelink' % homedir -# subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) -# cmd = 'ln -s "%s/src" liblink' % homedir -# subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) +# create 2 links in lib/plumed to plumed2 installation dir + +if linkflag: + print("Creating links to plumed2 include and lib files") + if os.path.isfile("includelink") or os.path.islink("includelink"): + os.remove("includelink") + if os.path.isfile("liblink") or os.path.islink("liblink"): + os.remove("liblink") + cmd = 'ln -s "%s/plumed2/include" includelink' % homepath + subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + cmd = 'ln -s "%s/plumed2/lib" liblink' % homepath + subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) From 3cc938448818239ec94666ea76780d0c4e709b57 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sun, 28 Oct 2018 16:23:29 -0600 Subject: [PATCH 19/72] cmake: add support USER-PLUMED --- cmake/CMakeLists.txt | 26 ++++++++++++++++++++++++-- 1 file changed, 24 insertions(+), 2 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index b3c0a70e4a..ebcd34f966 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -171,8 +171,9 @@ set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS DIPOLE GRANULAR USER-BOCS USER-CGDNA USER-MESO USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF - USER-PHONON USER-PTM USER-QTB USER-REAXC USER-SCAFACOS USER-SMD USER-SMTBQ - USER-SPH USER-TALLY USER-UEF USER-VTK USER-QUIP USER-QMMM) + USER-PHONON USER-PLUMED USER-PTM USER-QTB USER-REAXC USER-SCAFACOS + USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK USER-QUIP + USER-QMMM) set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU) set(OTHER_PACKAGES CORESHELL QEQ) foreach(PKG ${DEFAULT_PACKAGES}) @@ -526,6 +527,27 @@ if(PKG_USER-SCAFACOS) include_directories(${SCAFACOS_INCLUDE_DIRS}) endif() +if(PKG_USER-PLUMED) + option(DOWNLOAD_PLUMED "Download Plumed (instead of using the system's one)" OFF) + if(DOWNLOAD_PLUMED) + include(ExternalProject) + ExternalProject_Add(plumed_build + URL https://github.com/plumed/plumed2/releases/download/v2.4.3/plumed-2.4.3.tgz + URL_MD5 bed9c88c8c635b269c1cd4a0598a2934 + BUILD_IN_SOURCE 1 + CONFIGURE_COMMAND /configure --prefix= + $<$:--with-pic> ) + ExternalProject_get_property(plumed_build INSTALL_DIR) + set(PLUMED_BUILD_DIR ${INSTALL_DIR}) + list(APPEND LAMMPS_DEPS plumed_build) + list(APPEND LAMMPS_LINK_LIBS ${PLUMED_BUILD_DIR}/lib/libplumed.so) + else() + find_package(PkgConfig REQUIRED) + pkg_check_modules(PLUMED plumed REQUIRED) + list(APPEND LAMMPS_LINK_LIBS ${PLUMED_LDFLAGS}) + endif() +endif() + if(PKG_USER-MOLFILE) add_library(molfile INTERFACE) target_include_directories(molfile INTERFACE ${LAMMPS_LIB_SOURCE_DIR}/molfile) From bfbf5695fd2f104af78b33f847d7601bc18989e3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 28 Oct 2018 21:30:37 -0400 Subject: [PATCH 20/72] adjust path for includelink to find the Plumed.h wrapper properly --- lib/plumed/Install.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py index 438516b0b6..eab78a5b4a 100644 --- a/lib/plumed/Install.py +++ b/lib/plumed/Install.py @@ -163,7 +163,7 @@ if linkflag: os.remove("includelink") if os.path.isfile("liblink") or os.path.islink("liblink"): os.remove("liblink") - cmd = 'ln -s "%s/plumed2/include" includelink' % homepath + cmd = 'ln -s "%s/plumed2/include/plumed/wrapper" includelink' % homepath subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) cmd = 'ln -s "%s/plumed2/lib" liblink' % homepath subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) From bdf37649057de199bba3d557acba95815a16d1aa Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 28 Oct 2018 21:31:40 -0400 Subject: [PATCH 21/72] update user-plumed Install.sh file to fit better into LAMMPS, adjust to changes in lib folder --- src/USER-PLUMED/Install.sh | 31 ++++++++++--------------------- 1 file changed, 10 insertions(+), 21 deletions(-) diff --git a/src/USER-PLUMED/Install.sh b/src/USER-PLUMED/Install.sh index 0b8e9e6c9a..20215e4c99 100755 --- a/src/USER-PLUMED/Install.sh +++ b/src/USER-PLUMED/Install.sh @@ -4,29 +4,27 @@ if (test $1 = 1) then if (test -e ../Makefile.package) then - sed -i -e 's|^PKG_LIB =[ \t]*|& $(PLUMED_LOAD) |' ../Makefile.package - if ( ! test -e ../../lib/plumed/plumed2*/src/lib/Plumed.inc.static ) then + sed -i -e 's|^PKG_LIB =[ \t]*|& -lplumedWrapper -ldl |' ../Makefile.package + if ( ! test -e ../../lib/plumed/liblink/plumed/src/lib/Plumed.inc.static ) then sed -i -e 's|^PKG_SYSINC =[ \t]*|& -D__PLUMED_HAS_DLOPEN |' ../Makefile.package fi + sed -i -e 's|^PKG_INC =[ \t]*|&-I../../lib/plumed/includelink |' ../Makefile.package + sed -i -e 's|^PKG_PATH =[ \t]*|&-L../../lib/plumed/liblink |' ../Makefile.package fi if (test -e ../Makefile.package.settings) then # This is for statically linking plumed2 - if ( test -e ../../lib/plumed/plumed2*/src/lib/Plumed.inc.static ) then - fname=`ls ../../lib/plumed/plumed2*/src/lib/Plumed.inc.static` + if ( test -e ../../lib/plumed/liblink/src/lib/Plumed.inc.static ) then + fname=../../lib/plumed/liblink/src/lib/Plumed.inc.static sed -i -e '4 i \ include '$fname' ' ../Makefile.package.settings - dname=`ls ../../lib/plumed/plumed2*/src/wrapper/Plumed.h` - ln -s USER-PLUMED/$dname ../Plumed.h # This is for linking plumed2 as a runtime library -- this is the default behavior else # multiline form needed for BSD sed on Macs sed -i -e '4 i \ PLUMED_LOAD=-ldl ' ../Makefile.package.settings - cp Plumed.h .. - cp Plumed.cpp .. fi fi @@ -36,21 +34,12 @@ PLUMED_LOAD=-ldl elif (test $1 = 0) then if (test -e ../Makefile.package) then - sed -i -e 's/[^ \t]* \$(PLUMED_LOAD)[^ \t]* //' ../Makefile.package - sed -i -e 's/[^ \t]* -D__PLUMED_HAS_DLOPEN[^ \t]* //' ../Makefile.package - fi - - if (test -e ../Makefile.package.settings) then - fname=`ls ../../lib/plumed/plumed2*/src/lib/Plumed.inc.static` - sed -i -e "\:include $fname: d" ../Makefile.package.settings - sed -i -e '/PLUMED_LOAD=-ldl/d' ../Makefile.package.settings + sed -i -e 's/[^ \t]*-lplumedWrapper -ldl[^ \t]* //' ../Makefile.package + sed -i -e 's/[^ \t]*-D__PLUMED_HAS_DLOPEN[^ \t]* //' ../Makefile.package + sed -i -e 's|[^ \t]*-I../../lib/plumed/includelink[^ \t]* ||' ../Makefile.package + sed -i -e 's|[^ \t]*-L../../lib/plumed/liblink[^ \t]* ||' ../Makefile.package fi rm -f ../fix_plumed.cpp rm -f ../fix_plumed.h - rm -f ../Plumed.h - if ( test -e ../Plumed.h ) then - rm -f ../Plumed.cpp - fi - fi From 925d6d37b9d3be6c2b95255657feb3d1bf18bd7c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 28 Oct 2018 21:32:01 -0400 Subject: [PATCH 22/72] adjust header inclusion to current LAMMPS conventions --- src/USER-PLUMED/fix_plumed.cpp | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp index 794ab50f82..1b05477e38 100644 --- a/src/USER-PLUMED/fix_plumed.cpp +++ b/src/USER-PLUMED/fix_plumed.cpp @@ -1,6 +1,8 @@ -#include "math.h" -#include "stdlib.h" -#include "string.h" + +#include +#include +#include + #include "atom.h" #include "update.h" #include "force.h" From ae499b980dc12c6ee1e3da0a9ecc48db541ab9c3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 28 Oct 2018 21:32:47 -0400 Subject: [PATCH 23/72] make Plumed.cpp obsolete in USER-PLUMED code by inserting it into fix_plumed.cpp --- src/USER-PLUMED/fix_plumed.cpp | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp index 1b05477e38..00a899724b 100644 --- a/src/USER-PLUMED/fix_plumed.cpp +++ b/src/USER-PLUMED/fix_plumed.cpp @@ -16,6 +16,29 @@ #include "modify.h" #include "pair.h" +/* + Do not link plumed directly but rather do it at runtime +*/ +#define __PLUMED_WRAPPER_LINK_RUNTIME 1 + +/* + Make sure the inline C++ interface is not included here. + Should not be necessary, but it doesn't hurt. +*/ +#define __PLUMED_WRAPPER_CXX 0 + +/* + Tell Plumed.h to emit the whole implementation +*/ +#define __PLUMED_WRAPPER_IMPLEMENTATION 1 + +/* + Emit fortran wrappers +*/ +#define __PLUMED_WRAPPER_FORTRAN 1 + +#include "Plumed.h" + using namespace LAMMPS_NS; using namespace PLMD; using namespace FixConst; From 54d728c0c7a09cc562555e708a2d8d0db0d06904 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 28 Oct 2018 21:33:06 -0400 Subject: [PATCH 24/72] reduce need for include files by adding forward declaration --- src/USER-PLUMED/fix_plumed.h | 16 +++++++++------- 1 file changed, 9 insertions(+), 7 deletions(-) diff --git a/src/USER-PLUMED/fix_plumed.h b/src/USER-PLUMED/fix_plumed.h index 6b067e1920..d4bc037024 100644 --- a/src/USER-PLUMED/fix_plumed.h +++ b/src/USER-PLUMED/fix_plumed.h @@ -9,9 +9,11 @@ FixStyle(plumed,FixPlumed) #define LMP_FIX_PLUMED_H #include "fix.h" -#include "compute.h" -// the plumed header that defines the class// -#include "Plumed.h" + +// forward declaration +namespace PLMD { + class Plumed; +} namespace LAMMPS_NS { @@ -30,15 +32,15 @@ class FixPlumed : public Fix { private: // pointer to plumed object: - PLMD::Plumed*p; + PLMD::Plumed *p; // number of atoms local to this process: int nlocal; // array of atom indexes local to this process: - int*gatindex; + int *gatindex; // array of masses for local atoms: - double*masses; + double *masses; // array of charges for local atoms: - double*charges; + double *charges; // this is something to enable respa int nlevels_respa; // output bias potential From 3a082e227e4237ae2161b82e74e1800358bdeefa Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 28 Oct 2018 21:33:51 -0400 Subject: [PATCH 25/72] remove obsolete and redundant files --- src/USER-PLUMED/Plumed.cpp | 44 --- src/USER-PLUMED/Plumed.h | 577 ------------------------------------- 2 files changed, 621 deletions(-) delete mode 100644 src/USER-PLUMED/Plumed.cpp delete mode 100644 src/USER-PLUMED/Plumed.h diff --git a/src/USER-PLUMED/Plumed.cpp b/src/USER-PLUMED/Plumed.cpp deleted file mode 100644 index 787a178cbd..0000000000 --- a/src/USER-PLUMED/Plumed.cpp +++ /dev/null @@ -1,44 +0,0 @@ -/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Copyright (c) 2011-2018 The plumed team - (see the PEOPLE file at the root of the distribution for a list of names) - - See http://www.plumed.org for more information. - - This file is part of plumed, version 2. - - plumed is free software: you can redistribute it and/or modify - it under the terms of the GNU Lesser General Public License as published by - the Free Software Foundation, either version 3 of the License, or - (at your option) any later version. - - plumed is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the - GNU Lesser General Public License for more details. - - You should have received a copy of the GNU Lesser General Public License - along with plumed. If not, see . -+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ - -/* - Do not link plumed directly but rather do it at runtime -*/ -#define __PLUMED_WRAPPER_LINK_RUNTIME 1 - -/* - Make sure the inline C++ interface is not included here. - Should not be necessary, but it doesn't hurt. -*/ -#define __PLUMED_WRAPPER_CXX 0 - -/* - Tell Plumed.h to emit the whole implementation -*/ -#define __PLUMED_WRAPPER_IMPLEMENTATION 1 - -/* - Emit fortran wrappers -*/ -#define __PLUMED_WRAPPER_FORTRAN 1 - -#include "Plumed.h" diff --git a/src/USER-PLUMED/Plumed.h b/src/USER-PLUMED/Plumed.h deleted file mode 100644 index 826bed4af6..0000000000 --- a/src/USER-PLUMED/Plumed.h +++ /dev/null @@ -1,577 +0,0 @@ -/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Copyright (c) 2011-2018 The plumed team - (see the PEOPLE file at the root of the distribution for a list of names) - - See http://www.plumed.org for more information. - - This file is part of plumed, version 2. - - plumed is free software: you can redistribute it and/or modify - it under the terms of the GNU Lesser General Public License as published by - the Free Software Foundation, either version 3 of the License, or - (at your option) any later version. - - plumed is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the - GNU Lesser General Public License for more details. - - You should have received a copy of the GNU Lesser General Public License - along with plumed. If not, see . -+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ -#ifndef __PLUMED_wrapper_Plumed_h -#define __PLUMED_wrapper_Plumed_h - -/** -\page ReferencePlumedH Reference for interfacing MD codes with PLUMED - - Plumed.h and Plumed.c contain the external plumed interface, which is used to - integrate it with MD engines. This interface is very general, and is expected - not to change across plumed versions. Plumed.c also implements a dummy version - of the interface, so as to allow a code to be fully linked even if the plumed - library is not available yet. These files could be directly included in the official - host MD distribution. In this manner, it will be sufficient to link the plumed - library at link time (on all systems) or directly at runtime (on system where - dynamic loading is enabled) to include plumed features. - - Why is Plumed.c written in C and not C++? The reason is that the resulting Plumed.o - needs to be linked with the host MD code immediately (whereas the rest of plumed - could be linked a posteriori). Imagine the MD code is written in FORTRAN: when we - link the Plumed.o file we would like not to need any C++ library linked. In this - manner, we do not need to know which C++ compiler will be used to compile plumed. - The C++ library is only linked to the "rest" of plumed, which actually use it. - Anyway, Plumed.c is written in such a manner to allow its compilation also in C++ - (C++ is a bit stricter than C; compatibility is checked when PlumedStatic.cpp, - which basically includes Plumed.c, is compiled with the C++ compiler). This will - allow e.g. MD codes written in C++ to just incorporate Plumed.c (maybe renamed into - Plumed.cpp), without the need of configuring a plain C compiler. - - Plumed interface can be used from C, C++ and FORTRAN. Everything concerning plumed - is hidden inside a single object type, which is described in C by a structure - (struct \ref plumed), in C++ by a class (PLMD::Plumed) and in FORTRAN by a - fixed-length string (CHARACTER(LEN=32)). Obviously C++ can use both struct - and class interfaces, but the first should be preferred. The reference interface - is the C one, whereas FORTRAN and C++ interfaces are implemented as wrappers - around it. - - In the C++ interface, all the routines are implemented as methods of PLMD::Plumed. - In the C and FORTRAN interfaces, all the routines are named plumed_*, to - avoid potential name clashes. Notice that the entire plumed library - is implemented in C++, and it is hidden inside the PLMD namespace. - If the used C++ compiler supports C++11, PLMD::Plumed object defines move semantics - so as to be usable in STL containers. That is, you can declare a std::vector. - - Handlers to the plumed object can be converted among different representations, - to allow inter-operability among languages. In C, there are tools to convert - to/from FORTRAN, whereas in C++ there are tools to convert to/from FORTRAN and C. - - These handlers only contain a pointer to the real structure, so that - when a plumed object is brought from one language to another, - it brings a reference to the same environment. - - Moreover, to simplify life in all cases where a single Plumed object is - required for the entire simulation (which covers most of the practical - applications with conventional MD codes) it is possible to take advantage - of a global interface, which is implicitly referring to a unique global instance. - The global object should still be initialized and finalized properly. - - The basic method to send a message to plumed is -\verbatim - (C) plumed_cmd - (C++) PLMD::Plumed::cmd - (FORTRAN) PLUMED_F_CMD -\endverbatim - - To initialize a plumed object, use: -\verbatim - (C) plumed_create - (C++) (constructor of PLMD::Plumed) - (FORTRAN) PLUMED_F_CREATE -\endverbatim - - To finalize it, use -\verbatim - (C) plumed_finalize - (C++) (destructor of PLMD::Plumed) - (FORTRAN) PLUMED_F_FINALIZE -\endverbatim - - To access to the global-object, use -\verbatim - (C) plumed_gcreate, plumed_gfinalize, plumed_gcmd - (C++) PLMD::Plumed::gcreate, PLMD::Plumed::gfinalize, PLMD::Plumed::gcmd - (FORTRAN) PLUMED_F_GCREATE, PLUMED_F_GFINALIZE, PLUMED_F_GCMD -\endverbatim - - To check if the global object has been initialized, use -\verbatim - (C) plumed_ginitialized - (C++) PLMD::Plumed::ginitialized - (FORTRAN) PLUMED_F_GINITIALIZED -\endverbatim - - To check if plumed library is available (this is useful for runtime linking), use -\verbatim - (C) plumed_installed - (C++) PLMD::Plumed::installed - (FORTRAN) PLUMED_F_INSTALLED -\endverbatim - - To convert handlers use -\verbatim - (C) plumed_c2f (C to FORTRAN) - (C) plumed_f2c (FORTRAN to C) - (C++) Plumed(plumed) constructor (C to C++) - (C++) operator plumed() cast (C++ to C) - (C++) Plumed(char*) constructor (FORTRAN to C++) - (C++) toFortran(char*) (C++ to FORTRAN) -\endverbatim - -\verbatim - FORTRAN interface - SUBROUTINE PLUMED_F_INSTALLED(i) - INTEGER, INTENT(OUT) :: i - SUBROUTINE PLUMED_F_GINITIALIZED(i) - INTEGER, INTENT(OUT) :: i - SUBROUTINE PLUMED_F_GCREATE() - SUBROUTINE PLUMED_F_GCMD(key,val) - CHARACTER(LEN=*), INTENT(IN) :: key - UNSPECIFIED_TYPE, INTENT(INOUT) :: val(*) - SUBROUTINE PLUMED_F_GFINALIZE() - SUBROUTINE PLUMED_F_GLOBAL(p) - CHARACTER(LEN=32), INTENT(OUT) :: p - SUBROUTINE PLUMED_F_CREATE(p) - CHARACTER(LEN=32), INTENT(OUT) :: p - SUBROUTINE PLUMED_F_CMD(p,key,val) - CHARACTER(LEN=32), INTENT(IN) :: p - CHARACTER(LEN=*), INTENT(IN) :: key - UNSPECIFIED_TYPE, INTENT(INOUT) :: val(*) - SUBROUTINE PLUMED_F_FINALIZE(p) - CHARACTER(LEN=32), INTENT(IN) :: p -\endverbatim - - The main routine is "cmd", which accepts two arguments: - key is a string containing the name of the command - val is the argument. it is declared const so as to use allow passing const objects, but in practice plumed - is going to modify val in several cases (using a const_cast). - In some cases val can be omitted: just pass a NULL pointer (in C++, val is optional and can be omitted). - The set of possible keys is the real API of the plumed library, and will be expanded with time. - New commands will be added, but backward compatibility will be retained as long as possible. - - To pass plumed a callback function use the following syntax (not available in FORTRAN yet) -\verbatim - plumed_function_holder ff; - ff.p=your_function; - plumed_cmd(plumed,"xxxx",&ff); -\endverbatim - (this is passing the your_function() function to the "xxxx" command) -*/ - -#ifdef __cplusplus -extern "C" { -#endif - -/* Generic function pointer */ -typedef void (*plumed_function_pointer)(void); - -/** - \brief Holder for function pointer. - - To pass plumed a callback function use the following syntax: -\verbatim - plumed_function_holder ff; - ff.p=your_function; - plumed_cmd(plumed,"xxxx",&ff); -\endverbatim - (this is going to pass the your_function() function to the "xxxx" command) -*/ - -typedef struct { - plumed_function_pointer p; -} plumed_function_holder; - -/** - \brief Main plumed object - - This is an object containing a Plumed instance, which should be used in - the MD engine. It should first be initialized with plumed_create(), - then it communicates with the MD engine using plumed_cmd(). Finally, - before the termination, it should be deallocated with plumed_finalize(). - Its interface is very simple and general, and is expected - not to change across plumed versions. See \ref ReferencePlumedH. -*/ -typedef struct { - /** - \private - \brief Void pointer holding the real PlumedMain structure - */ - void*p; -} plumed; - -/** \relates plumed - \brief Constructor - - \return The constructed plumed object -*/ -plumed plumed_create(void); - -/** \relates plumed - \brief Tells p to execute a command - - \param p The plumed object on which command is acting - \param key The name of the command to be executed - \param val The argument. It is declared as const to allow calls like plumed_cmd(p,"A","B"), - but for some choice of key it can change the content -*/ -void plumed_cmd(plumed p,const char*key,const void*val); - -/** \relates plumed - \brief Destructor - - \param p The plumed object to be deallocated -*/ -void plumed_finalize(plumed p); - -/** \relates plumed - \brief Check if plumed is installed (for runtime binding) - - \return 1 if plumed is installed, 0 otherwise -*/ -int plumed_installed(void); - -/** \relates plumed - \brief Retrieves an handler to the global structure. -*/ -plumed plumed_global(void); - -/** \relates plumed - \brief Check if the global interface has been initialized - - \return 1 if plumed has been initialized, 0 otherwise -*/ -int plumed_ginitialized(void); - -/* global C interface, working on a global object */ - -/** \relates plumed - \brief Constructor for the global interface. - - \note Equivalent to plumed_create(), but initialize the static global plumed object -*/ -void plumed_gcreate(void); - -/** \relates plumed - \brief Tells to the global interface to execute a command. - - \param key The name of the command to be executed - \param val The argument. It is declared as const to allow calls like plumed_gcmd("A","B"), - but for some choice of key it can change the content - - \note Equivalent to plumed_cmd(), but acting on the global plumed object. - It thus does not require the plumed object to be specified. -*/ -void plumed_gcmd(const char* key,const void* val); - -/** \relates plumed - \brief Destructor for the global interface. - - \note Equivalent to plumed_finalize(), but acting on the global plumed object. - It thus does not require the plumed object to be specified. -*/ -void plumed_gfinalize(void); - -/* routines to convert char handler from/to plumed objects */ - -/** \related plumed - \brief Converts a C handler to a FORTRAN handler - - \param p The C handler - \param c The FORTRAN handler (a char[32]) - - This function can be used to convert a plumed object created in C to - a plumed handler that can be used in FORTRAN. -\verbatim -#include -int main(int argc,char*argv[]){ - plumed p; - p=plumed_create(); - char fortran_handler[32]; - plumed_c2f(p,fortran_handler); - printf("DEBUG: this is a string representation for the plumed handler: %s\n",fortran_handler); - fortran_routine(fortran_handler); - plumed_finalize(p); - return 0; -} -\endverbatim - Here `fortran_routine` is a routine implemented in FORTRAN that manipulates the - fortran_handler. -*/ -void plumed_c2f(plumed p,char* c); - -/** \related plumed - \brief Converts a FORTRAN handler to a C handler - \param c The FORTRAN handler (a char[32]) - \return The C handler - - This function can be used to convert a plumed object created in FORTRAN - to a plumed handler that can be used in C. -\verbatim -void c_routine(char handler[32]){ - plumed p; - p=plumed_f2c(handler); - plumed_cmd(p,"init",NULL); -} -\endverbatim - Here `c_routine` is a C function that can be called from FORTRAN - and interact with the provided plumed handler. -*/ -plumed plumed_f2c(const char* c); - -#ifdef __cplusplus -} -#endif - -#ifdef __cplusplus - -/* this is to include the NULL pointer */ -#include - -/* C++ interface is hidden in PLMD namespace (same as plumed library) */ -namespace PLMD { - -/** - C++ wrapper for \ref plumed. - - This class provides a C++ interface to PLUMED. -*/ - -class Plumed { - /** - C structure. - */ - plumed main; - /** - keeps track if the object was created from scratch using - the defaults destructor (reference=false) or if it was imported - from C or FORTRAN (reference=true). In the latter case, the - plumed_finalize() method is not called when destructing the object, - since it is expected to be finalized in the C/FORTRAN code - */ - bool reference; -public: - /** - Check if plumed is installed (for runtime binding) - \return true if plumed is installed, false otherwise - \note Equivalent to plumed_installed() but returns a bool - */ - static bool installed(); - /** - Check if global-plumed has been initialized - \return true if global plumed object (see global()) is initialized (i.e. if gcreate() has been - called), false otherwise. - \note Equivalent to plumed_ginitialized() but returns a bool - */ - static bool ginitialized(); - /** - Initialize global-plumed. - \note Equivalent to plumed_gcreate() - */ - static void gcreate(); - /** - Send a command to global-plumed - \param key The name of the command to be executed - \param val The argument. It is declared as const to allow calls like gcmd("A","B"), - but for some choice of key it can change the content - \note Equivalent to plumed_gcmd() - */ - static void gcmd(const char* key,const void* val); - /** - Finalize global-plumed - */ - static void gfinalize(); - /** - Returns the Plumed global object - \return The Plumed global object - */ - static Plumed global(); - /** - Constructor. - \note Performs the same task a plumed_create() - */ - Plumed(); - /** - Clone a Plumed object from a FORTRAN char* handler - \param c The FORTRAN handler (a char[32]). - - \attention The Plumed object created in this manner - will not finalize the corresponding plumed structure. - It is expected that the FORTRAN code calls plumed_c_finalize for it - */ -// to have maximum portability of this file I do not use the explicit keyword here -// I thus add a suppress command for cppcheck -// cppcheck-suppress noExplicitConstructor - Plumed(const char*c); - /** - Clone a Plumed object from a C plumed structure - \param p The C plumed structure. - - \attention The Plumed object created in this manner - will not finalize the corresponding plumed structure. - It is expected that the C code calls plumed_finalize for it - */ -// to have maximum portability of this file I do not use the explicit keyword here -// I thus add a suppress command for cppcheck -// cppcheck-suppress noExplicitConstructor - Plumed(plumed p); -private: - /** Copy constructor is disabled (private and unimplemented) - The problem here is that after copying it will not be clear who is - going to finalize the corresponding plumed structure. - */ - Plumed(const Plumed&); - /** Assignment operator is disabled (private and unimplemented) - The problem here is that after copying it will not be clear who is - going to finalize the corresponding plumed structure. - */ - Plumed&operator=(const Plumed&); -public: - /* - PLUMED 2.4 requires a C++11 compiler. - Anyway, since Plumed.h file might be redistributed with other codes - and it should be possible to combine it with earlier PLUMED versions, - we here explicitly check if C+11 is available before enabling move semantics. - This could still create problems if a compiler 'cheats', setting __cplusplus > 199711L - but not supporting move semantics. Hopefully will not happen! - */ -#if __cplusplus > 199711L - /** Move constructor. - Only if move semantics is enabled. - It allows storing PLMD::Plumed objects in STL containers. - */ - Plumed(Plumed&&); - /** Move assignment. - Only if move semantics is enabled. - */ - Plumed& operator=(Plumed&&); -#endif - /** - Retrieve the C plumed structure for this object - */ - operator plumed()const; - /** - Retrieve a FORTRAN handler for this object - \param c The FORTRAN handler (a char[32]). - */ - void toFortran(char*c)const; - /** - Send a command to this plumed object - \param key The name of the command to be executed - \param val The argument. It is declared as const to allow calls like p.cmd("A","B"), - but for some choice of key it can change the content - \note Equivalent to plumed_cmd() - */ - void cmd(const char*key,const void*val=NULL); - /** - Destructor - - Destructor is virtual so as to allow correct inheritance from Plumed object. - To avoid linking problems with g++, I specify "inline" also here (in principle - it should be enough to specify it down in the definition of the function, but - for some reason that I do not understand g++ does not inline it properly in that - case and complains when Plumed.h is included but Plumed.o is not linked. Anyway, the - way it is done here seems to work properly). - */ - inline virtual ~Plumed(); -}; - -/* All methods are inlined so as to avoid the compilation of an extra c++ file */ - -inline -bool Plumed::installed() { - return plumed_installed(); -} - -inline -Plumed::Plumed(): - main(plumed_create()), - reference(false) -{} - -inline -Plumed::Plumed(const char*c): - main(plumed_f2c(c)), - reference(true) -{} - -inline -Plumed::Plumed(plumed p): - main(p), - reference(true) -{} - -#if __cplusplus > 199711L -inline -Plumed::Plumed(Plumed&& p): - main(p.main), - reference(p.reference) -{} - -inline -Plumed& Plumed::operator=(Plumed&& p) { - main=p.main; - reference=p.reference; - return *this; -} -#endif - -inline -Plumed::operator plumed()const { - return main; -} - -inline -void Plumed::toFortran(char*c)const { - plumed_c2f(main,c); -} - -inline -void Plumed::cmd(const char*key,const void*val) { - plumed_cmd(main,key,val); -} - -inline -Plumed::~Plumed() { - if(!reference)plumed_finalize(main); -} - -inline -bool Plumed::ginitialized() { - return plumed_ginitialized(); -} - -inline -void Plumed::gcreate() { - plumed_gcreate(); -} - -inline -void Plumed::gcmd(const char* key,const void* val) { - plumed_gcmd(key,val); -} - -inline -void Plumed::gfinalize() { - plumed_gfinalize(); -} - -inline -Plumed Plumed::global() { - return plumed_global(); -} - -} - -#endif - - -#endif From a662afe97084c4bf0061d2e6ff1793160a87da9b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 28 Oct 2018 21:37:33 -0400 Subject: [PATCH 26/72] fully integrate USER-PLUMED package into conventional build --- src/Makefile | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/src/Makefile b/src/Makefile index 7d31c81c75..b40c98cd76 100644 --- a/src/Makefile +++ b/src/Makefile @@ -61,21 +61,22 @@ PACKUSER = user-atc user-awpmd user-bocs user-cgdna user-cgsdk user-colvars \ user-diffraction user-dpd user-drude user-eff user-fep user-h5md \ user-intel user-lb user-manifold user-meamc user-meso \ user-mgpt user-misc user-mofff user-molfile \ - user-netcdf user-omp user-phonon user-ptm user-qmmm user-qtb \ - user-quip user-reaxc user-scafacos user-smd user-smtbq \ + user-netcdf user-omp user-phonon user-plumed user-ptm user-qmmm \ + user-qtb user-quip user-reaxc user-scafacos user-smd user-smtbq \ user-sph user-tally user-uef user-vtk PACKLIB = compress gpu kim kokkos latte meam message mpiio mscg poems \ python reax voronoi \ user-atc user-awpmd user-colvars user-h5md user-lb user-molfile \ - user-netcdf user-qmmm user-quip user-scafacos user-smd user-vtk + user-netcdf user-plumed user-qmmm user-quip user-scafacos \ + user-smd user-vtk PACKSYS = compress mpiio python user-lb PACKINT = gpu kokkos meam message poems reax user-atc user-awpmd user-colvars PACKEXT = kim latte mscg voronoi \ - user-h5md user-molfile user-netcdf user-qmmm user-quip \ + user-h5md user-molfile user-netcdf user-plumed user-qmmm user-quip \ user-smd user-vtk PACKALL = $(PACKAGE) $(PACKUSER) From 360aca581cba306f3d01db66ecb9fdeefe37292b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 28 Oct 2018 21:56:49 -0400 Subject: [PATCH 27/72] remove last reference to voro++ --- lib/plumed/Install.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py index eab78a5b4a..6613add4f3 100644 --- a/lib/plumed/Install.py +++ b/lib/plumed/Install.py @@ -1,6 +1,6 @@ #!/usr/bin/env python -# Install.py tool to download, unpack, build, and link to the Voro++ library +# Install.py tool to download, unpack, build, and link to the plumed2 library # used to automate the steps described in the README file in this dir from __future__ import print_function From bee2cb96fa473c1afe0a51303b1a459bdde9af9d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 28 Oct 2018 22:18:27 -0400 Subject: [PATCH 28/72] remove references to Plumed.cpp and Plumed.h --- src/.gitignore | 2 -- 1 file changed, 2 deletions(-) diff --git a/src/.gitignore b/src/.gitignore index 9a4871d250..74b43cd3d7 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -61,8 +61,6 @@ /fix_colvars.h /fix_plumed.cpp /fix_plumed.h -/Plumed.cpp -/Plumed.h /dump_molfile.cpp /dump_molfile.h /molfile_interface.cpp From 25b425dbb017010eb908d71c016e6d5a1aec940d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 28 Oct 2018 22:21:35 -0400 Subject: [PATCH 29/72] no need to import the PLMD namespace globally --- src/USER-PLUMED/fix_plumed.cpp | 1 - 1 file changed, 1 deletion(-) diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp index 00a899724b..d43c39bf8d 100644 --- a/src/USER-PLUMED/fix_plumed.cpp +++ b/src/USER-PLUMED/fix_plumed.cpp @@ -40,7 +40,6 @@ #include "Plumed.h" using namespace LAMMPS_NS; -using namespace PLMD; using namespace FixConst; #define INVOKED_SCALAR 1 From 079134255d985807117e437865db64d02534430f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 29 Oct 2018 03:49:25 -0400 Subject: [PATCH 30/72] make sure class member "list" is initialized to NULL in constructor --- src/compute_adf.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/compute_adf.cpp b/src/compute_adf.cpp index 6e6239f076..e339db786b 100644 --- a/src/compute_adf.cpp +++ b/src/compute_adf.cpp @@ -51,7 +51,7 @@ ComputeADF::ComputeADF(LAMMPS *lmp, int narg, char **arg) : iatomflag(NULL), jatomflag(NULL), rcutinnerj(NULL), rcutouterj(NULL), katomflag(NULL), rcutinnerk(NULL), rcutouterk(NULL), - maxjatom(NULL), numjatom(NULL), neighjatom(NULL), + list(NULL), maxjatom(NULL), numjatom(NULL), neighjatom(NULL), maxkatom(NULL), numkatom(NULL), neighkatom(NULL), maxjkatom(NULL), numjkatom(NULL), neighjkatom(NULL), bothjkatom(NULL) { From 283096d1d5c5f1e5d11392cff986b19bc016d2a1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 29 Oct 2018 03:50:55 -0400 Subject: [PATCH 31/72] update .gitignore --- lib/plumed/.gitignore | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/lib/plumed/.gitignore b/lib/plumed/.gitignore index f1a18f99d0..c17bb18bf0 100644 --- a/lib/plumed/.gitignore +++ b/lib/plumed/.gitignore @@ -1,2 +1,3 @@ -# files to ignore /plumed2* +/includelink +/liblink From bcc7a4c32fc1fd29d855d68cda84eed7f9e3c095 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Mon, 29 Oct 2018 06:36:47 -0600 Subject: [PATCH 32/72] cmake: add PLUMED include dir --- cmake/CMakeLists.txt | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index ebcd34f966..d46567b277 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -538,14 +538,17 @@ if(PKG_USER-PLUMED) CONFIGURE_COMMAND /configure --prefix= $<$:--with-pic> ) ExternalProject_get_property(plumed_build INSTALL_DIR) - set(PLUMED_BUILD_DIR ${INSTALL_DIR}) + set(PLUMED_INSTALL_DIR ${INSTALL_DIR}) list(APPEND LAMMPS_DEPS plumed_build) - list(APPEND LAMMPS_LINK_LIBS ${PLUMED_BUILD_DIR}/lib/libplumed.so) + list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.so) + set(PLUMED_INCLUDE_DIRS "${PLUMED_INSTALL_DIR}/include/plumed/wrapper") else() find_package(PkgConfig REQUIRED) pkg_check_modules(PLUMED plumed REQUIRED) list(APPEND LAMMPS_LINK_LIBS ${PLUMED_LDFLAGS}) + set(PLUMED_INCLUDE_DIRS "${PLUMED_INCLUDE_DIRS}/plumed/wrapper") endif() + include_directories(${PLUMED_INCLUDE_DIRS}) endif() if(PKG_USER-MOLFILE) From 044507640f6fa0ff044f3192a1f1efe5a0688471 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Mon, 29 Oct 2018 06:52:19 -0600 Subject: [PATCH 33/72] include Plumed.h with full path --- cmake/CMakeLists.txt | 3 +-- lib/plumed/Install.py | 2 +- src/USER-PLUMED/fix_plumed.cpp | 2 +- 3 files changed, 3 insertions(+), 4 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index d46567b277..89eb9df257 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -541,12 +541,11 @@ if(PKG_USER-PLUMED) set(PLUMED_INSTALL_DIR ${INSTALL_DIR}) list(APPEND LAMMPS_DEPS plumed_build) list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.so) - set(PLUMED_INCLUDE_DIRS "${PLUMED_INSTALL_DIR}/include/plumed/wrapper") + set(PLUMED_INCLUDE_DIRS "${PLUMED_INSTALL_DIR}/include") else() find_package(PkgConfig REQUIRED) pkg_check_modules(PLUMED plumed REQUIRED) list(APPEND LAMMPS_LINK_LIBS ${PLUMED_LDFLAGS}) - set(PLUMED_INCLUDE_DIRS "${PLUMED_INCLUDE_DIRS}/plumed/wrapper") endif() include_directories(${PLUMED_INCLUDE_DIRS}) endif() diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py index 6613add4f3..fc8fa509c1 100644 --- a/lib/plumed/Install.py +++ b/lib/plumed/Install.py @@ -163,7 +163,7 @@ if linkflag: os.remove("includelink") if os.path.isfile("liblink") or os.path.islink("liblink"): os.remove("liblink") - cmd = 'ln -s "%s/plumed2/include/plumed/wrapper" includelink' % homepath + cmd = 'ln -s "%s/plumed2/include" includelink' % homepath subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) cmd = 'ln -s "%s/plumed2/lib" liblink' % homepath subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp index d43c39bf8d..f0582b184a 100644 --- a/src/USER-PLUMED/fix_plumed.cpp +++ b/src/USER-PLUMED/fix_plumed.cpp @@ -37,7 +37,7 @@ */ #define __PLUMED_WRAPPER_FORTRAN 1 -#include "Plumed.h" +#include "plumed/wrapper/Plumed.h" using namespace LAMMPS_NS; using namespace FixConst; From 1bae30c295527f9cba86fd1a737653865a943af9 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Mon, 29 Oct 2018 06:57:46 -0600 Subject: [PATCH 34/72] liblammps.pc: add some more documentation --- cmake/pkgconfig/liblammps.pc.in | 24 ++++++++++++++++++++++-- 1 file changed, 22 insertions(+), 2 deletions(-) diff --git a/cmake/pkgconfig/liblammps.pc.in b/cmake/pkgconfig/liblammps.pc.in index 7850972f3b..a8710ca224 100644 --- a/cmake/pkgconfig/liblammps.pc.in +++ b/cmake/pkgconfig/liblammps.pc.in @@ -1,9 +1,29 @@ # pkg-config file for lammps # https://people.freedesktop.org/~dbn/pkg-config-guide.html -# Usage: cc `pkg-config --cflags --libs liblammps` -o myapp myapp.c -# after you added @CMAKE_INSTALL_FULL_LIBDIR@/pkg-config to PKG_CONFIG_PATH, + +# Add the directory where lammps.pc got installed to your PKG_CONFIG_PATH # e.g. export PKG_CONFIG_PATH=@CMAKE_INSTALL_FULL_LIBDIR@/pkgconfig +# Use this on commandline with: +# c++ `pkg-config --cflags --libs lammps` -o myapp myapp.cpp + +# Use this in a Makefile: +# myapp: myapp.cpp +# $(CC) `pkg-config --cflags --libs lammps` -o $@ $< + +# Use this in autotools: +# configure.ac: +# PKG_CHECK_MODULES([LAMMPS], [lammps]) +# Makefile.am: +# myapp_CFLAGS = $(LAMMPS_CFLAGS) +# myapp_LDADD = $(LAMMPS_LIBS) + +# Use this in CMake: +# CMakeLists.txt: +# find_package(PkgConfig) +# pkg_check_modules(LAMMPS IMPORTED_TARGET lammps) +# target_link_libraries( PkgConfig::LAMMPS) + prefix=@CMAKE_INSTALL_PREFIX@ libdir=@CMAKE_INSTALL_FULL_LIBDIR@ includedir=@CMAKE_INSTALL_FULL_INCLUDEDIR@ From c838a9fd48dff7d94b520c4558b78ce4c79c2ad7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 30 Oct 2018 00:33:51 -0400 Subject: [PATCH 35/72] use forward declarations for better namespace hygiene --- src/VORONOI/compute_voronoi_atom.cpp | 1 + src/VORONOI/compute_voronoi_atom.h | 7 ++++++- 2 files changed, 7 insertions(+), 1 deletion(-) diff --git a/src/VORONOI/compute_voronoi_atom.cpp b/src/VORONOI/compute_voronoi_atom.cpp index ea6158bfa2..621e29ff4b 100644 --- a/src/VORONOI/compute_voronoi_atom.cpp +++ b/src/VORONOI/compute_voronoi_atom.cpp @@ -19,6 +19,7 @@ #include #include #include +#include "voro++.hh" #include "compute_voronoi_atom.h" #include "atom.h" #include "group.h" diff --git a/src/VORONOI/compute_voronoi_atom.h b/src/VORONOI/compute_voronoi_atom.h index d19ce49bd0..5f2c36e67e 100644 --- a/src/VORONOI/compute_voronoi_atom.h +++ b/src/VORONOI/compute_voronoi_atom.h @@ -21,7 +21,12 @@ ComputeStyle(voronoi/atom,ComputeVoronoi) #define LMP_COMPUTE_VORONOI_H #include "compute.h" -#include "voro++.hh" + +namespace voro { + class container; + class container_poly; + class voronoicell_neighbor; +} namespace LAMMPS_NS { From e3b89b60dc424759267cdef92d272f775106fcc2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 30 Oct 2018 20:43:20 -0400 Subject: [PATCH 36/72] add checksum support for downloaded tar archives. upgrade to v2.4.3 --- lib/plumed/Install.py | 43 ++++++++++++++++++++++++++++++++----------- 1 file changed, 32 insertions(+), 11 deletions(-) diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py index 6613add4f3..73c4e24bae 100644 --- a/lib/plumed/Install.py +++ b/lib/plumed/Install.py @@ -4,34 +4,40 @@ # used to automate the steps described in the README file in this dir from __future__ import print_function -import sys,os,re,subprocess +import sys,os,re,subprocess,hashlib # help message help = """ Syntax from src dir: make lib-plumed args="-b" - or: make lib-plumed args="-b -v 2.4.2" -Syntax from lib dir: python Install.py -b -v 2.4.2 + or: make lib-plumed args="-b -v 2.4.3" + or: make lib-plumed args="-p /usr/local/plumed2-2.4.3" + +Syntax from lib dir: python Install.py -b -v 2.4.3 or: python Install.py -b - or: python Install.py -p /usr/local/plumed-2.4.2 + or: python Install.py -p /usr/local/plumed2-2.4.3 specify one or more options, order does not matter -b = download and build the plumed2 library -p = specify folder of existing plumed2 installation - -v = set version of plumed2 to download and build (default: 2.4.2) + -v = set version of plumed2 to download and build (default: 2.4.3) Example: make lib-plumed args="-b" # download/build in lib/plumed/plumed2 -make lib-plumed args="-p $HOME/plumed-2.4.2" # use existing Plumed2 installation in $HOME/plumed-2.4.2 +make lib-plumed args="-p $HOME/plumed-2.4.3" # use existing Plumed2 installation in $HOME/plumed-2.4.3 """ # settings -version = "2.4.2" +version = "2.4.3" -# Add known checksums for different PLUMED versions and use them to validate the download +# known checksums for different PLUMED versions. used to validate the download. +checksums = { \ + '2.4.2' : '0f66f24b4c763ae8b2f39574113e9935', \ + '2.4.3' : 'dc38de0ffd59d13950d8f1ef1ce05574', \ + } # print error message or help def error(str=None): @@ -85,7 +91,16 @@ def geturl(url,fname): error("Failed to download source code with 'curl' or 'wget'") return -# Here add function to check fsum +def checkmd5sum(md5sum,fname): + with open(fname,'rb') as fh: + m = hashlib.md5() + while True: + data = fh.read(81920) + if not data: + break + m.update(data) + fh.close() + return m.hexdigest() == md5sum # parse args @@ -134,9 +149,15 @@ if buildflag: url = "https://github.com/plumed/plumed2/archive/v%s.tar.gz" % version filename = "v%s.tar.gz" %version print("Downloading plumed ...") - geturl(url,filename) + geturl(url,filename) - print("Unpacking plumed tarball ...") + # verify downloaded archive integrity via md5 checksum, if known. + if version in checksums: + if not checkmd5sum(checksums[version],filename): + error("Checksum for plumed2 library does not match") + + + print("Unpacking plumed2 tarball ...") if os.path.exists("%s/plumed2-%s" % (homepath,version)): cmd = 'rm -rf "%s/plumed2-%s"' % (homepath,version) subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) From 3faecc4d2817d25be4c4015d88a0b315ea632e2c Mon Sep 17 00:00:00 2001 From: jrgissing Date: Tue, 30 Oct 2018 22:11:52 -0600 Subject: [PATCH 37/72] add option to update all atoms' atomic charges option to update all atomic charges, even when edge atoms are defined --- doc/src/fix_bond_react.txt | 25 ++++++++++++++++++++++--- src/USER-MISC/fix_bond_react.cpp | 12 ++++++++++-- src/USER-MISC/fix_bond_react.h | 1 + 3 files changed, 33 insertions(+), 5 deletions(-) diff --git a/doc/src/fix_bond_react.txt b/doc/src/fix_bond_react.txt index 8e7cb1bdae..f806da3324 100644 --- a/doc/src/fix_bond_react.txt +++ b/doc/src/fix_bond_react.txt @@ -41,7 +41,10 @@ react = mandatory argument indicating new reaction specification :l fraction = initiate reaction with this probability if otherwise eligible seed = random number seed (positive integer) {stabilize_steps} value = timesteps - timesteps = number of timesteps to apply internally created nve/limit.html :pre + timesteps = number of timesteps to apply internally created nve/limit.html + {update_edges} value = {none} or {charges} :l + none = do not update topology near the edges of reaction templates + charges = update atomic charges of all atoms in reaction templates :pre :ule [Examples:] @@ -155,7 +158,17 @@ Some atoms in the pre-reacted template that are not reacting may have missing topology with respect to the simulation. For example, the pre-reacted template may contain an atom that would connect to the rest of a long polymer chain. These are referred to as edge atoms, and -are also specified in the map file. +are also specified in the map file. When the pre-reaction template +contains edge atoms, not all atoms, bonds, charges, etc. specified in +the reaction templates will be updated. Specifically, topology that +involves only atoms that are 'too near' to template edges will not be +updated. The definition of 'too near the edge' depends on which +interactions are defined in the simulation. If the simulation has +defined dihedrals, atoms within two bonds of edge atoms are considered +'too near the edge.' If the simulation defines angles, but not +dihedrals, atoms within one bond of edge atoms are considered 'too +near the edge.' If just bonds are defined, only edge atoms are +considered 'too near the edge.' Note that some care must be taken when a building a molecule template for a given simulation. All atom types in the pre-reacted template @@ -255,6 +268,12 @@ The {stabilize_steps} keyword allows for the specification of how many timesteps a reaction site is stabilized before being returned to the overall system thermostat. +The {update_edges} keyword can increase the number of atoms whose +atomic charges are updated, when the pre-reaction template contains +edge atoms. When the value is set to 'charges,' all atoms' atomic +charges are updated to those specified by the post-reaction template, +including atoms near the edge of reaction templates. + In order to produce the most physical behavior, this 'reaction site equilibration time' should be tuned to be as small as possible while retaining stability for a given system or reaction step. After a @@ -323,7 +342,7 @@ bond/break"_fix_bond_break.html, "fix bond/swap"_fix_bond_swap.html, [Default:] -The option defaults are stabilization = no, prob = 1.0, stabilize_steps = 60 +The option defaults are stabilization = no, prob = 1.0, stabilize_steps = 60, update_edges = none :line diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp index b30f1b36c6..705bb8ff70 100644 --- a/src/USER-MISC/fix_bond_react.cpp +++ b/src/USER-MISC/fix_bond_react.cpp @@ -163,6 +163,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : memory->create(seed,nreacts,"bond/react:seed"); memory->create(limit_duration,nreacts,"bond/react:limit_duration"); memory->create(stabilize_steps_flag,nreacts,"bond/react:stabilize_steps_flag"); + memory->create(update_edges_flag,nreacts,"bond/react:update_edges_flag"); memory->create(iatomtype,nreacts,"bond/react:iatomtype"); memory->create(jatomtype,nreacts,"bond/react:jatomtype"); memory->create(ibonding,nreacts,"bond/react:ibonding"); @@ -178,6 +179,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : fraction[i] = 1; seed[i] = 12345; stabilize_steps_flag[i] = 0; + update_edges_flag[i] = 0; // set default limit duration to 60 timesteps limit_duration[i] = 60; reaction_count[i] = 0; @@ -249,6 +251,11 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : limit_duration[rxn] = force->numeric(FLERR,arg[iarg+1]); stabilize_steps_flag[rxn] = 1; iarg += 2; + } else if (strcmp(arg[iarg],"update_edges") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix bond/react command: " + "'update_edges' has too few arguments"); + if (strcmp(arg[iarg+1],"charges") == 0) update_edges_flag[rxn] = 1; + iarg += 2; } else error->all(FLERR,"Illegal fix bond/react command: unknown keyword"); } } @@ -379,6 +386,7 @@ FixBondReact::~FixBondReact() memory->destroy(seed); memory->destroy(limit_duration); memory->destroy(stabilize_steps_flag); + memory->destroy(update_edges_flag); memory->destroy(iatomtype); memory->destroy(jatomtype); @@ -2022,13 +2030,13 @@ void FixBondReact::update_everything() } // update charges and types of landlocked atoms - // here, add check for charge instead of requiring it for (int i = 0; i < update_num_mega; i++) { rxnID = update_mega_glove[0][i]; twomol = atom->molecules[reacted_mol[rxnID]]; for (int j = 0; j < twomol->natoms; j++) { int jj = equivalences[j][1][rxnID]-1; - if (landlocked_atoms[j][rxnID] == 1 && atom->map(update_mega_glove[jj+1][i]) >= 0 && + if ((landlocked_atoms[j][rxnID] == 1 || update_edges_flag[rxnID] == 1) && + atom->map(update_mega_glove[jj+1][i]) >= 0 && atom->map(update_mega_glove[jj+1][i]) < nlocal) { type[atom->map(update_mega_glove[jj+1][i])] = twomol->type[j]; if (twomol->qflag && atom->q_flag) { diff --git a/src/USER-MISC/fix_bond_react.h b/src/USER-MISC/fix_bond_react.h index 08756f8131..b960ec8e73 100644 --- a/src/USER-MISC/fix_bond_react.h +++ b/src/USER-MISC/fix_bond_react.h @@ -58,6 +58,7 @@ class FixBondReact : public Fix { tagint lastcheck; int stabilization_flag; int *stabilize_steps_flag; + int *update_edges_flag; int status; int *groupbits; From 2a5cd1d31e4da357c863032a1073b0c442bc4633 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 31 Oct 2018 00:16:44 -0400 Subject: [PATCH 38/72] remove debug output --- lib/latte/Install.py | 2 -- 1 file changed, 2 deletions(-) diff --git a/lib/latte/Install.py b/lib/latte/Install.py index 3b211858dd..1e1f3040c2 100644 --- a/lib/latte/Install.py +++ b/lib/latte/Install.py @@ -78,7 +78,6 @@ def geturl(url,fname): if which('curl') != None: cmd = 'curl -L -o "%s" %s' % (fname,url) - print(cmd) try: subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) success = True @@ -87,7 +86,6 @@ def geturl(url,fname): if not success and which('wget') != None: cmd = 'wget -O "%s" %s' % (fname,url) - print(cmd) try: subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) success = True From 446b05ebc10900526ae034c13020ce3020e2a7f0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 31 Oct 2018 00:17:17 -0400 Subject: [PATCH 39/72] silence warning about initialization order --- src/compute_angle_local.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/compute_angle_local.cpp b/src/compute_angle_local.cpp index 95faad54ad..cf5c9e808d 100644 --- a/src/compute_angle_local.cpp +++ b/src/compute_angle_local.cpp @@ -38,7 +38,7 @@ enum{THETA,ENG,VARIABLE}; ComputeAngleLocal::ComputeAngleLocal(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), - bstyle(NULL), vstr(NULL), vvar(NULL), tstr(NULL), vlocal(NULL), alocal(NULL) + bstyle(NULL), vvar(NULL), tstr(NULL), vstr(NULL), vlocal(NULL), alocal(NULL) { if (narg < 4) error->all(FLERR,"Illegal compute angle/local command"); From 50b99c8450ff35761cf41a856d31ebacbf51da70 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 31 Oct 2018 00:19:06 -0400 Subject: [PATCH 40/72] silence compiler warnings about unused arguments --- src/USER-PLUMED/fix_plumed.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp index f0582b184a..7c05a02335 100644 --- a/src/USER-PLUMED/fix_plumed.cpp +++ b/src/USER-PLUMED/fix_plumed.cpp @@ -262,7 +262,7 @@ void FixPlumed::min_setup(int vflag) post_force(vflag); } -void FixPlumed::post_force(int vflag) +void FixPlumed::post_force(int /* vflag */) { // Check tag is enabled if( !atom->tag_enable ) error->all(FLERR,"to run PLUMED you must have tag_enable==1"); @@ -417,7 +417,7 @@ void FixPlumed::post_force(int vflag) c_press->addstep(update->ntimestep+1); } -void FixPlumed::post_force_respa(int vflag, int ilevel, int iloop) +void FixPlumed::post_force_respa(int vflag, int ilevel, int /* iloop */) { if (ilevel == nlevels_respa-1) post_force(vflag); } From 688945a0ef62f50d3c080553781a537f526b1026 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 31 Oct 2018 00:34:58 -0400 Subject: [PATCH 41/72] silence compiler warnings about initialization order and unused args --- src/comm_brick.cpp | 2 ++ src/compute_adf.cpp | 23 ++++++++++++----------- src/compute_bond_local.cpp | 2 +- src/compute_dihedral_local.cpp | 2 +- src/deprecated.cpp | 2 +- 5 files changed, 17 insertions(+), 14 deletions(-) diff --git a/src/comm_brick.cpp b/src/comm_brick.cpp index e96b0f38e3..bf7f3e2f8f 100644 --- a/src/comm_brick.cpp +++ b/src/comm_brick.cpp @@ -1477,8 +1477,10 @@ void CommBrick::free_multi() void *CommBrick::extract(const char *str, int &dim) { + dim = 0; if (strcmp(str,"localsendlist") == 0) { int i, iswap, isend; + dim = 1; if (!localsendlist) memory->create(localsendlist,atom->nlocal,"comm:localsendlist"); else diff --git a/src/compute_adf.cpp b/src/compute_adf.cpp index e339db786b..885a051b5b 100644 --- a/src/compute_adf.cpp +++ b/src/compute_adf.cpp @@ -46,14 +46,17 @@ enum{DEGREE, RADIAN, COSINE}; ComputeADF::ComputeADF(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), ilo(NULL), ihi(NULL), jlo(NULL), jhi(NULL), klo(NULL), khi(NULL), - iatomcount(NULL), iatomcountall(NULL), hist(NULL), histall(NULL), - iatomflag(NULL), - jatomflag(NULL), rcutinnerj(NULL), rcutouterj(NULL), - katomflag(NULL), rcutinnerk(NULL), rcutouterk(NULL), - list(NULL), maxjatom(NULL), numjatom(NULL), neighjatom(NULL), - maxkatom(NULL), numkatom(NULL), neighkatom(NULL), - maxjkatom(NULL), numjkatom(NULL), neighjkatom(NULL), bothjkatom(NULL) + rcutinnerj(NULL), rcutinnerk(NULL), + rcutouterj(NULL), rcutouterk(NULL), + list(NULL), + iatomcount(NULL), iatomcountall(NULL), iatomflag(NULL), + maxjatom(NULL), maxkatom(NULL), + numjatom(NULL), numkatom(NULL), + neighjatom(NULL),neighkatom(NULL), + jatomflag(NULL), katomflag(NULL), + maxjkatom(NULL), numjkatom(NULL), + neighjkatom(NULL), bothjkatom(NULL), delrjkatom(NULL) { int nargsperadf = 7; @@ -358,9 +361,9 @@ void ComputeADF::init_list(int /*id*/, NeighList *ptr) void ComputeADF::compute_array() { int i,j,k,m,ii,jj,jatom,katom,jk,jjj,kkk; - int inum,jnum,itype,jtype,ibin,ihisto; + int inum,jnum,itype,jtype,ibin; double xtmp,ytmp,ztmp,delx,dely,delz,rsq; - int *ilist,*jlist,*klist,*numneigh,**firstneigh; + int *ilist,*jlist,*numneigh,**firstneigh; double factor_lj,factor_coul; double delr1[3],delr2[3],rinv1,rinv2,rinv12,cs,theta; @@ -394,11 +397,9 @@ void ComputeADF::compute_array() double **x = atom->x; int *type = atom->type; int *mask = atom->mask; - int nlocal = atom->nlocal; double *special_coul = force->special_coul; double *special_lj = force->special_lj; - int newton_pair = force->newton_pair; for (ii = 0; ii < inum; ii++) { i = ilist[ii]; diff --git a/src/compute_bond_local.cpp b/src/compute_bond_local.cpp index 6a179cf1b4..72ce2b5f8d 100644 --- a/src/compute_bond_local.cpp +++ b/src/compute_bond_local.cpp @@ -39,7 +39,7 @@ enum{DIST,VELVIB,OMEGA,ENGTRANS,ENGVIB,ENGROT,ENGPOT,FORCE,VARIABLE}; ComputeBondLocal::ComputeBondLocal(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), - bstyle(NULL), vstr(NULL), vvar(NULL), dstr(NULL), vlocal(NULL), alocal(NULL) + bstyle(NULL), vvar(NULL), dstr(NULL), vstr(NULL), vlocal(NULL), alocal(NULL) { if (narg < 4) error->all(FLERR,"Illegal compute bond/local command"); diff --git a/src/compute_dihedral_local.cpp b/src/compute_dihedral_local.cpp index 7444630090..919081236c 100644 --- a/src/compute_dihedral_local.cpp +++ b/src/compute_dihedral_local.cpp @@ -40,7 +40,7 @@ enum{PHI,VARIABLE}; ComputeDihedralLocal::ComputeDihedralLocal(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), - bstyle(NULL), vstr(NULL), vvar(NULL), pstr(NULL), vlocal(NULL), alocal(NULL) + bstyle(NULL), vvar(NULL), pstr(NULL), vstr(NULL), vlocal(NULL), alocal(NULL) { if (narg < 4) error->all(FLERR,"Illegal compute dihedral/local command"); diff --git a/src/deprecated.cpp b/src/deprecated.cpp index 2f2282f07c..b937482669 100644 --- a/src/deprecated.cpp +++ b/src/deprecated.cpp @@ -36,7 +36,7 @@ static void writemsg(LAMMPS *lmp, const char *msg, int abend=1) /* ---------------------------------------------------------------------- */ -void Deprecated::command(int narg, char **arg) +void Deprecated::command(int /* narg */, char ** /* arg */) { if (strcmp(input->command,"DEPRECATED") == 0) { writemsg(lmp,"\nCommand 'DEPRECATED' is a dummy command\n\n",0); From 7514838700c5d1151f76aa0528c8c4ded4d3819d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 31 Oct 2018 04:18:08 -0400 Subject: [PATCH 42/72] put LAMMPS sources folder first in list of include directories --- cmake/CMakeLists.txt | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index b3c0a70e4a..418bdd0dba 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -193,6 +193,8 @@ if(PKG_MEAM OR PKG_USER-H5MD OR PKG_USER-QMMM OR PKG_USER-SCAFACOS) enable_language(C) endif() +include_directories(${LAMMPS_SOURCE_DIR}) + # do MPI detection after language activation, if MPI for these language is required find_package(MPI QUIET) option(BUILD_MPI "Build MPI version" ${MPI_FOUND}) @@ -1166,7 +1168,6 @@ set(LAMMPS_STYLE_HEADERS_DIR ${CMAKE_CURRENT_BINARY_DIR}/styles) GenerateStyleHeaders(${LAMMPS_STYLE_HEADERS_DIR}) -include_directories(${LAMMPS_SOURCE_DIR}) include_directories(${LAMMPS_STYLE_HEADERS_DIR}) ###################################### From 5821a5ecc8e87bdd212f3d16e12e4f3e2759fc90 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Thu, 1 Nov 2018 01:04:45 -0600 Subject: [PATCH 43/72] bond/react: custom group with stabilization option --- doc/src/fix_bond_react.txt | 32 +++--- src/USER-MISC/fix_bond_react.cpp | 161 +++++++++++++++++++------------ src/USER-MISC/fix_bond_react.h | 3 + 3 files changed, 124 insertions(+), 72 deletions(-) diff --git a/doc/src/fix_bond_react.txt b/doc/src/fix_bond_react.txt index f806da3324..b5ac87327d 100644 --- a/doc/src/fix_bond_react.txt +++ b/doc/src/fix_bond_react.txt @@ -102,19 +102,27 @@ involved in any new reactions. The {xmax} value keyword should typically be set to the maximum distance that non-reacting atoms move during the simulation. -The group-ID set using the {stabilization} keyword should be a -previously unused group-ID. It cannot be specified as 'all'. The fix -bond/react command creates a "dynamic group"_group.html of this name -that includes all non-reacting atoms. This dynamic group-ID should -then be used by a subsequent system-wide time integrator such as nvt, -npt, or nve, as shown in the second example above. It is currently -necessary to place the time integration command after the fix -bond/react command due to the internal dynamic grouping performed by -fix bond/react. +The group-ID set using the {stabilization} keyword can be an existing +static group or a previously-unused group-ID. It cannot be specified +as 'all'. If the group-ID is previously unused, fix bond/react command +creates a "dynamic group"_group.html of this name that is initialized +to include all atoms. If the group-ID is that of an existing static +group, the group is converted into a dynamic group, whose atoms are +limited to those belonging to the original static group. In either +case, this dynamic group-ID should then be used by a subsequent +system-wide time integrator such as nvt, npt, or nve, as shown in the +second example above. The time integration command should be placed +after the fix bond/react command due to the internal dynamic grouping +performed by fix bond/react. By specifying an existing group, you may +thermostat non-reacting parts of your system separately. -NOTE: The internally created group currently applies to all atoms in -the system, i.e. you should generally not have a separate thermostat -which acts on the 'all' group. +NOTE: If the group-ID is an existing static group, react-group-IDs +should also be specified as this group, or a subset. + +NOTE: If the group-ID is previously unused, the internally created +group applies to all atoms in the system, i.e. you should generally +not have a separate thermostat which acts on the 'all' group, or any +other group. The following comments pertain to each {react} argument: diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp index 705bb8ff70..1124d359ce 100644 --- a/src/USER-MISC/fix_bond_react.cpp +++ b/src/USER-MISC/fix_bond_react.cpp @@ -354,6 +354,9 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : id_fix1 = NULL; id_fix2 = NULL; + id_fix3 = NULL; + statted_id = NULL; + custom_exclude_flag = 0; } /* ---------------------------------------------------------------------- */ @@ -426,11 +429,17 @@ FixBondReact::~FixBondReact() // check nfix in case all fixes have already been deleted if (id_fix1 == NULL && modify->nfix) modify->delete_fix(id_fix1); delete [] id_fix1; + + if (custom_exclude_flag == 0) { + if (id_fix3 == NULL && modify->nfix) modify->delete_fix(id_fix3); + delete [] id_fix3; + } } if (id_fix2 == NULL && modify->nfix) modify->delete_fix(id_fix2); delete [] id_fix2; + delete [] statted_id; delete [] guess_branch; delete [] pioneer_count; } @@ -461,21 +470,20 @@ void FixBondReact::post_constructor() int ifix = modify->find_fix(id_fix2); if (ifix == -1) { - char **newarg = new char*[8]; + char **newarg = new char*[7]; newarg[0] = (char *) "bond_react_props_internal"; newarg[1] = (char *) "all"; // group ID is ignored newarg[2] = (char *) "property/atom"; newarg[3] = (char *) "i_limit_tags"; - newarg[4] = (char *) "i_statted_tags"; - newarg[5] = (char *) "i_react_tags"; - newarg[6] = (char *) "ghost"; - newarg[7] = (char *) "yes"; - modify->add_fix(8,newarg); - fix2 = modify->fix[modify->nfix-1]; + newarg[4] = (char *) "i_react_tags"; + newarg[5] = (char *) "ghost"; + newarg[6] = (char *) "yes"; + modify->add_fix(7,newarg); delete [] newarg; } // create master_group if not already existing + // NOTE: limit_tags and react_tags automaticaly intitialized to zero (unless read from restart) if (group->find(master_group) == -1) { group->find_or_create(master_group); char **newarg; @@ -489,33 +497,100 @@ void FixBondReact::post_constructor() delete [] newarg; } - // on to statted_tags (system-wide thermostat) - // intialize per-atom statted_flags to 1 - // (only if not already initialized by restart) - // NOTE: limit_tags and react_tags automaticaly intitialized to zero (unless read from restart) - if (fix2->restart_reset != 1) { - int flag; - int index = atom->find_custom("statted_tags",flag); - int *i_statted_tags = atom->ivector[index]; - - for (int i = 0; i < atom->nlocal; i++) - i_statted_tags[i] = 1; - } - if (stabilization_flag == 1) { - // create exclude_group if not already existing - if (group->find(exclude_group) == -1) { + int igroup = group->find(exclude_group); + // create exclude_group if not already existing, or use as parent group if static + if (igroup == -1 || group->dynamic[igroup] == 0) { + // create stabilization per-atom property + len = strlen("bond_react_stabilization_internal") + 1; + id_fix3 = new char[len]; + strcpy(id_fix3,"bond_react_stabilization_internal"); + + ifix = modify->find_fix(id_fix3); + if (ifix == -1) { + char **newarg = new char*[6]; + newarg[0] = (char *) "bond_react_stabilization_internal"; + newarg[1] = (char *) "all"; // group ID is ignored + newarg[2] = (char *) "property/atom"; + newarg[3] = (char *) "i_statted_tags"; + newarg[4] = (char *) "ghost"; + newarg[5] = (char *) "yes"; + modify->add_fix(6,newarg); + fix2 = modify->fix[modify->nfix-1]; + delete [] newarg; + } + + len = strlen("statted_tags") + 1; + statted_id = new char[len]; + strcpy(statted_id,"statted_tags"); + + // if static group exists, duplicate it, use duplicate as parent group + // original will be converted into dynamic per-atom property group + if (igroup != -1) { + char **newarg; + newarg = new char*[3]; + newarg[0] = (char *) "exclude_PARENT_group"; + newarg[1] = (char *) "union"; + newarg[2] = exclude_group; + group->assign(3,newarg); + delete [] newarg; + } + group->find_or_create(exclude_group); char **newarg; newarg = new char*[5]; newarg[0] = exclude_group; newarg[1] = (char *) "dynamic"; - newarg[2] = (char *) "all"; + if (igroup == -1) newarg[2] = (char *) "all"; + else newarg[2] = (char *) "exclude_PARENT_group"; newarg[3] = (char *) "property"; newarg[4] = (char *) "statted_tags"; group->assign(5,newarg); delete [] newarg; - } + + // on to statted_tags (system-wide thermostat) + // intialize per-atom statted_flags to 1 + // (only if not already initialized by restart) + if (fix2->restart_reset != 1) { + int flag; + int index = atom->find_custom("statted_tags",flag); + int *i_statted_tags = atom->ivector[index]; + + for (int i = 0; i < atom->nlocal; i++) + i_statted_tags[i] = 1; + } + } else { + // sleeping code, for future capabilities + custom_exclude_flag = 1; + // first we have to find correct fix group reference + int n = strlen("GROUP_") + strlen(exclude_group) + 1; + char *fix_group = new char[n]; + strcpy(fix_group,"GROUP_"); + strcat(fix_group,exclude_group); + int ifix = modify->find_fix(fix_group); + Fix *fix = modify->fix[ifix]; + delete [] fix_group; + + // this returns names of corresponding property + int unused; + char * idprop; + idprop = (char *) fix->extract("property",unused); + if (idprop == NULL) + error->all(FLERR,"Exclude group must be a per-atom property group"); + + len = strlen(idprop) + 1; + statted_id = new char[len]; + strcpy(statted_id,idprop); + + // intialize per-atom statted_tags to 1 + // need to correct for smooth restarts + //int flag; + //int index = atom->find_custom(statted_id,flag); + //int *i_statted_tags = atom->ivector[index]; + //for (int i = 0; i < atom->nlocal; i++) + // i_statted_tags[i] = 1; + } + // let's create a new nve/limit fix to limit newly reacted atoms len = strlen("bond_react_MASTER_nve_limit") + 1; @@ -534,40 +609,6 @@ void FixBondReact::post_constructor() fix1 = modify->fix[modify->nfix-1]; delete [] newarg; } - - } - - // currently must redefine dynamic groups so they are updated at proper time - // -> should double check as to why - - int must_redefine_groups = 1; - - if (must_redefine_groups) { - group->find_or_create(master_group); - char **newarg; - newarg = new char*[5]; - newarg[0] = master_group; - newarg[1] = (char *) "dynamic"; - newarg[2] = (char *) "all"; - newarg[3] = (char *) "property"; - newarg[4] = (char *) "limit_tags"; - group->assign(5,newarg); - delete [] newarg; - } - - if (stabilization_flag == 1) { - if (must_redefine_groups) { - group->find_or_create(exclude_group); - char **newarg; - newarg = new char*[5]; - newarg[0] = exclude_group; - newarg[1] = (char *) "dynamic"; - newarg[2] = (char *) "all"; - newarg[3] = (char *) "property"; - newarg[4] = (char *) "statted_tags"; - group->assign(5,newarg); - delete [] newarg; - } } } @@ -1812,7 +1853,7 @@ void FixBondReact::limit_bond(int limit_bond_mode) int index1 = atom->find_custom("limit_tags",flag); int *i_limit_tags = atom->ivector[index1]; - int index2 = atom->find_custom("statted_tags",flag); + int index2 = atom->find_custom(statted_id,flag); int *i_statted_tags = atom->ivector[index2]; int index3 = atom->find_custom("react_tags",flag); @@ -1842,7 +1883,7 @@ void FixBondReact::unlimit_bond() int index1 = atom->find_custom("limit_tags",flag); int *i_limit_tags = atom->ivector[index1]; - int index2 = atom->find_custom("statted_tags",flag); + int index2 = atom->find_custom(statted_id,flag); int *i_statted_tags = atom->ivector[index2]; int index3 = atom->find_custom("react_tags",flag); diff --git a/src/USER-MISC/fix_bond_react.h b/src/USER-MISC/fix_bond_react.h index b960ec8e73..472a02be1a 100644 --- a/src/USER-MISC/fix_bond_react.h +++ b/src/USER-MISC/fix_bond_react.h @@ -57,6 +57,7 @@ class FixBondReact : public Fix { double **cutsq,*fraction; tagint lastcheck; int stabilization_flag; + int custom_exclude_flag; int *stabilize_steps_flag; int *update_edges_flag; int status; @@ -88,6 +89,8 @@ class FixBondReact : public Fix { char *nve_limit_xmax; // indicates max distance allowed to move when relaxing char *id_fix1; // id of internally created fix nve/limit char *id_fix2; // id of internally created fix per-atom properties + char *id_fix3; // id of internally created 'stabilization group' per-atom property fix + char *statted_id; // name of 'stabilization group' per-atom property char *master_group; // group containing relaxing atoms from all fix rxns char *exclude_group; // group for system-wide thermostat From b67e54dd7dced4c5bd80db0d0ec69fefcec446d6 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Thu, 1 Nov 2018 01:09:52 -0600 Subject: [PATCH 44/72] reciprocal 'related commands' --- doc/src/fix_bond_break.txt | 4 ++-- doc/src/fix_bond_create.txt | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/doc/src/fix_bond_break.txt b/doc/src/fix_bond_break.txt index 59fea8f45b..5927ceb4e5 100644 --- a/doc/src/fix_bond_break.txt +++ b/doc/src/fix_bond_break.txt @@ -137,8 +137,8 @@ doc page for more info. [Related commands:] "fix bond/create"_fix_bond_create.html, "fix -bond/swap"_fix_bond_swap.html, "dump local"_dump.html, -"special_bonds"_special_bonds.html +bond/react"_fix_bond_react.html, "fix bond/swap"_fix_bond_swap.html, +"dump local"_dump.html, "special_bonds"_special_bonds.html [Default:] diff --git a/doc/src/fix_bond_create.txt b/doc/src/fix_bond_create.txt index 02655577fd..de1a9f93f1 100644 --- a/doc/src/fix_bond_create.txt +++ b/doc/src/fix_bond_create.txt @@ -232,8 +232,8 @@ doc page for more info. [Related commands:] "fix bond/break"_fix_bond_break.html, "fix -bond/swap"_fix_bond_swap.html, "dump local"_dump.html, -"special_bonds"_special_bonds.html +bond/react"_fix_bond_react.html, "fix bond/swap"_fix_bond_swap.html, +"dump local"_dump.html, "special_bonds"_special_bonds.html [Default:] From 0c7c344e19b1c52f6160f41c9899304ba8acbf42 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Thu, 1 Nov 2018 01:26:12 -0600 Subject: [PATCH 45/72] additional molecule templates sanity-check thanks to Sagar Patil for report --- src/USER-MISC/fix_bond_react.cpp | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp index 1124d359ce..abb2f9f7d8 100644 --- a/src/USER-MISC/fix_bond_react.cpp +++ b/src/USER-MISC/fix_bond_react.cpp @@ -279,6 +279,9 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : open(files[i]); onemol = atom->molecules[unreacted_mol[i]]; twomol = atom->molecules[reacted_mol[i]]; + if (onemol->natoms != twomol->natoms) + error->all(FLERR,"Post-reacted template must contain the same " + "number of atoms as the pre-reacted template"); get_molxspecials(); read(i); fclose(fp); From b1c50e3bbe90f1c5289b4d00306bef6e72d3b7d2 Mon Sep 17 00:00:00 2001 From: Gareth Tribello Date: Fri, 2 Nov 2018 19:50:49 +0000 Subject: [PATCH 46/72] Added plumed documentation in a txt file --- doc/src/fix_plumed.html | 118 ---------------------------------------- doc/src/fix_plumed.txt | 104 +++++++++++++++++++++++++++++++++++ 2 files changed, 104 insertions(+), 118 deletions(-) delete mode 100644 doc/src/fix_plumed.html create mode 100644 doc/src/fix_plumed.txt diff --git a/doc/src/fix_plumed.html b/doc/src/fix_plumed.html deleted file mode 100644 index 4342403e84..0000000000 --- a/doc/src/fix_plumed.html +++ /dev/null @@ -1,118 +0,0 @@ - -
LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Commands -
- - - - - - -
- -

fix plumed command -

-

Syntax: -

-
fix ID group-ID plumed keyword value ...
-
-
  • ID, group-ID are documented in fix command - -
  • plumed = style name of this fix command - -
  • keyword = plumedfile or outfile - -
      plumedfile arg = name of PLUMED input file to use
-  outfile  arg = name of file on which to write the PLUMED log
-
    - -
-

Examples: -

-
-  fix pl all plumed all plumed plumedfile plumed.dat outfile p.log 
-
-

Description: -

-

-This fix instructs LAMMPS to call the PLUMED library, which allows one -to perform various forms of trajectory analysis on the fly and to also use -methods such as umbrella sampling and metadynamics to enhance the sampling of -phase space. -

-

The documentation included here only describes the fix plumed command. This command -is LAMMPS specific whereas most of the functionality implemented in PLUMED will work with a -range of MD codes and also when PLUMED is used as a stand alone code. The full documentation -for PLUMED is available at this website -

-

The PLUMED library is developed at https://github.com/plumed/plumed2 -A detailed discussion of the code can be found in (PLUMED). -

-

There are some example scripts for using this package with LAMMPS in the -examples/USER/plumed directory. -

-
- -

The command to call PLUMED above is reasonably self explanatory. Within the input file -for lammps the user is required to specify the input file for PLUMED and a file on which -to output the PLUMED log. The user must specify both of these arguments every time -PLUMED is to be used. Furthermore, the fix plumed command should appear in the LAMMPS input -file after the relevant input paramters (e.g. the timestep) have been set. -

-

The group-ID entry is ignored. LAMMPS will always pass all the atoms to PLUMED -and there can only be one instance of the plumed fix at a time. The plumed fix communicates -the minimum amount of information required and the PLUMED supports multiple, completely -independent collective variables, multiple independent biases and multiple independent forms of analysis. -There is thus really no restriction in functionality by only allowing only one plumed fix in the LAMMPS input. -

-

The plumedfile keyword allows the user to specify the name of the PLUMED input file. -Instructions as to what should be included in a plumed input file can be found in the -documentation for PLUMED. -

-

The outfile keyword allows the user to specify the name of a file on which to output -the PLUMED log. This log file normally just parots the information that is contained in the input -file. The names of the files on which the results from the various analyses that have been performed -using PLUMED will be specified by the user in the PLUMED input file. -

-

Restart, fix_modify, output, run start/stop, minimize info: -

-

-When performing a restart of a calculation that involves PLUMED you must include a RESTART command -in the PLUMED input file as detailed in the PLUMED documentation. When the restart -command is found in the PLUMED input PLUMED will append to the files that were generated in the run -that was performed previously. Furthermore, any history dependent bias potentials that were accumulated in -previous calculations will be read in when the restart command is included in the PLUMED input. -

-

The fix_modify energy option is not supported by this fix. -

-

Nothing is computed by this fix that can be accessed by any of the -output commands within LAMMPS. All the quantities -of interest can be output by commands that are native to PLUMED, however. -

-

Restrictions: -

-

This fix is part of the USER-PLUMED package. It is only enabled if -LAMMPS was built with that package. See the Making -LAMMPS section for more info. -

-

There can only be one plumed fix active at a time. Since the interface -communicates only the minimum amount of information and since the PLUMED module -itself can handle an arbitrary number of analysis and biasing methods, this is -not a limitation of functionality. -

-

Related commands: -

-

fix smd -

fix colvars -

-

Default: -

-

The default options are plumedfile = NULL and outfile = NULL -

-
- - - -

(PLUMED) G.A. Tribello, M. Bonomi, D. Branduardi, C. Camilloni and G. Bussi, Comp. Phys. Comm 185, 604 (2014) DOI:https://doi.org/10.1016/j.cpc.2013.09.018 -

- - diff --git a/doc/src/fix_plumed.txt b/doc/src/fix_plumed.txt new file mode 100644 index 0000000000..d9ee6dce39 --- /dev/null +++ b/doc/src/fix_plumed.txt @@ -0,0 +1,104 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Commands_all.html) + +:line + +fix plumed command :h3 + +[Syntax:] + +fix ID group-ID plumed keyword value ... :pre + +ID, group-ID are documented in "fix"_fix.html command :ulb,l +plumed = style name of this fix command :1 +keyword = {plumedfile} or {outfile} :1 + {plumedfile} arg = name of PLUMED input file to use (default: NULL) + {outfile} arg = name of file on which to write the PLUMED log (default: NULL) +:ule + +[Examples:] + +fix pl all plumed all plumed plumedfile plumed.dat outfile p.log + +[Description:] + +This fix instructs LAMMPS to call the PLUMED library, which allows one +to perform various forms of trajectory analysis on the fly and to also use +methods such as umbrella sampling and metadynamics to enhance the sampling of +phase space. + +The documentation included here only describes the fix plumed command. This command +is LAMMPS specific whereas most of the functionality implemented in PLUMED will work with a +range of MD codes and also when PLUMED is used as a stand alone code. The full documentation +for PLUMED is available at "this website"_http://www.plumed.org/documentation + +The PLUMED library is developed at "https://github.com/plumed/plumed2"_https://github.com/plumed/plumed2 +A detailed discussion of the code can be found in "(PLUMED)"_#PLUMED. + +There are some example scripts for using this package with LAMMPS in the +examples/USER/plumed directory. + +:line + +The command to call PLUMED above is reasonably self explanatory. Within the input file +for lammps the user is required to specify the input file for PLUMED and a file on which +to output the PLUMED log. The user must specify both of these arguments every time +PLUMED is to be used. Furthermore, the fix plumed command should appear in the LAMMPS input +file after the relevant input paramters (e.g. the timestep) have been set. + +The {group-ID} entry is ignored. LAMMPS will always pass all the atoms to PLUMED +and there can only be one instance of the plumed fix at a time. The plumed fix communicates +the minimum amount of information required and the PLUMED supports multiple, completely +independent collective variables, multiple independent biases and multiple independent forms of analysis. +There is thus really no restriction in functionality by only allowing only one plumed fix in the LAMMPS input. + +The {plumedfile} keyword allows the user to specify the name of the PLUMED input file. +Instructions as to what should be included in a plumed input file can be found in the +"documentation for PLUMED"_http://www.plumed.org/documentation. + +The {outfile} keyword allows the user to specify the name of a file on which to output +the PLUMED log. This log file normally just parots the information that is contained in the input +file. The names of the files on which the results from the various analyses that have been performed +using PLUMED will be specified by the user in the PLUMED input file. + +[Restart, fix_modify, output, run start/stop, minimize info:] + +When performing a restart of a calculation that involves PLUMED you must include a RESTART command +in the PLUMED input file as detailed in the "PLUMED documentation"_http://www.plumed.org/documentation. When the restart +command is found in the PLUMED input PLUMED will append to the files that were generated in the run +that was performed previously. Furthermore, any history dependent bias potentials that were accumulated in +previous calculations will be read in when the restart command is included in the PLUMED input. + +The "fix_modify"_fix_modify.html {energy} option is not supported by this fix. + +Nothing is computed by this fix that can be accessed by any of the +"output commands"_Howto_output.html within LAMMPS. All the quantities +of interest can be output by commands that are native to PLUMED, however. + +[Restrictions:] + +This fix is part of the USER-PLUMED package. It is only enabled if +LAMMPS was built with that package. See the "Build +package"_Build_package.html doc page for more info. + +There can only be one plumed fix active at a time. Since the interface +communicates only the minimum amount of information and since the PLUMED module +itself can handle an arbitrary number of analysis and biasing methods, this is +not a limitation of functionality. + +[Related commands:] + +"fix smd"_fix_smd.html +"fix colvars"_fix_colvars.html + +[Default:] + +The default options are plumedfile = NULL and outfile = NULL + +:line + +:link(PLUMED) +[(PLUMED)] G.A. Tribello, M. Bonomi, D. Branduardi, C. Camilloni and G. Bussi, Comp. Phys. Comm 185, 604 (2014) DOI:https://doi.org/10.1016/j.cpc.2013.09.018 From 85a5cab6638875b930faaf90ab899815a840175a Mon Sep 17 00:00:00 2001 From: Giacomo Fiorin Date: Fri, 2 Nov 2018 17:45:20 -0400 Subject: [PATCH 47/72] Update Colvars library to version 2018-10-16 --- doc/src/PDF/colvars-refman-lammps.pdf | Bin 588670 -> 621342 bytes lib/colvars/colvar.cpp | 122 +++- lib/colvars/colvar.h | 20 +- lib/colvars/colvaratoms.cpp | 4 +- lib/colvars/colvaratoms.h | 2 +- lib/colvars/colvarbias_abf.cpp | 58 +- lib/colvars/colvarbias_abf.h | 6 +- lib/colvars/colvarbias_restraint.cpp | 22 +- lib/colvars/colvarcomp.cpp | 25 +- lib/colvars/colvarcomp.h | 118 ++-- lib/colvars/colvarcomp_coordnums.cpp | 521 ++++++++++++------ lib/colvars/colvarcomp_distances.cpp | 2 +- lib/colvars/colvarmodule.cpp | 31 +- lib/colvars/colvarmodule.h | 8 +- lib/colvars/colvarparse.cpp | 55 +- lib/colvars/colvarparse.h | 24 +- lib/colvars/colvarproxy.cpp | 20 +- lib/colvars/colvarproxy.h | 3 + lib/colvars/colvars_version.h | 2 +- lib/colvars/colvarscript.cpp | 35 +- lib/colvars/colvarscript.h | 19 + lib/colvars/colvarvalue.cpp | 34 ++ lib/colvars/colvarvalue.h | 43 +- src/USER-COLVARS/colvarproxy_lammps_version.h | 2 +- 24 files changed, 800 insertions(+), 376 deletions(-) diff --git a/doc/src/PDF/colvars-refman-lammps.pdf b/doc/src/PDF/colvars-refman-lammps.pdf index 7f52367c82eec09a0465b356b326e996482a9bc3..4afeedccc87bb748bdc3fcb6eceb56d4004331c6 100644 GIT binary patch delta 337242 zcmZshV{j(yvbDpB?POwSV%xTzJhAOe@Wi%l+cqb*ZCew6?>_sSuj=66s{7wv)z!WF z>h<+Zn)6H^hY1RsI;RFngv7)Q%OGoNXYOJ_#KgwPl*-fwP8Dwl4}6bPCv#x`Nl^&CZ9#ooP`-i8gZDF&gD!@PL&s?D##QZz$^_B z?l+$lL_&NE%``4a_ID5&EuD;7a@>T3DFW<6vgGfupAs31GL5My1~t4?@!w#<(2O8q zXag=;vWv)|te}JfY#ZiX zoKd)W6|{*w>>gmCN7xIti&2h(`j(_>kOjq% z4^kigM0s}@WWq1?PaN|uxnc$rPaZY6{&VNXXICY^zqPQ&TG)GWE z(f+_dVGzel4Q+#SC4+Xxf_zp78b~ZAq_&JNn?TmogM)u&n-_9&Ig?l zVYGCV7r}k*|8r2!zpWg5+20#}-hc#|E15Br+WeWAmX{<}G 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zZ821kVBrzQP~UaP;vkHb>ERz5+`xnS#@G56ADK~9El}L_r0|%h@Gyym{X&w9Rxmh6 zJ55GAeTeRz=v2;Syn?)DQ3Mf95JX0JAmhW4g5F4*aAbXO9gAoqgIPCs-MAuY_2^Wb zMGAPv4AoIpdoz3}{Q{hH4F;S_ZT;*!=lk1kiJgvg7XH}Z&&l5F5BhT|{@CB%&p+6Y UwEdQmhs(&x(g_OQHPEE{4;SYFIsgCw diff --git a/lib/colvars/colvar.cpp b/lib/colvars/colvar.cpp index c5b6d906c1..22befdfd43 100644 --- a/lib/colvars/colvar.cpp +++ b/lib/colvars/colvar.cpp @@ -426,8 +426,8 @@ int colvar::init_custom_function(std::string const &conf) if (x.size() != value_evaluators.size()) { cvm::error("Error: based on custom function type, expected " - + cvm::to_str(x.size()) + " scalar expressions, but " - + cvm::to_str(value_evaluators.size() + " were found.\n")); + + cvm::to_str(x.size()) + " scalar expressions, but " + + cvm::to_str(value_evaluators.size()) + " were found.\n"); return INPUT_ERROR; } @@ -455,36 +455,42 @@ int colvar::init_grid_parameters(std::string const &conf) } lower_boundary.type(value()); - upper_boundary.type(value()); - upper_wall.type(value()); if (is_enabled(f_cv_scalar)) { if (get_keyval(conf, "lowerBoundary", lower_boundary, lower_boundary)) { enable(f_cv_lower_boundary); } - std::string lw_conf, uw_conf; - - if (get_keyval(conf, "lowerWallConstant", lower_wall_k, 0.0, parse_silent)) { - cvm::log("Warning: lowerWallConstant and lowerWall are deprecated, " - "please define a harmonicWalls bias instead.\n"); - lower_wall.type(value()); - get_keyval(conf, "lowerWall", lower_wall, lower_boundary); - lw_conf = std::string("\n\ - lowerWallConstant "+cvm::to_str(lower_wall_k*width*width)+"\n\ - lowerWalls "+cvm::to_str(lower_wall)+"\n"); - } if (get_keyval(conf, "upperBoundary", upper_boundary, upper_boundary)) { enable(f_cv_upper_boundary); } - if (get_keyval(conf, "upperWallConstant", upper_wall_k, 0.0, parse_silent)) { - cvm::log("Warning: upperWallConstant and upperWall are deprecated, " - "please define a harmonicWalls bias instead.\n"); + std::string lw_conf, uw_conf; + if (get_keyval(conf, "lowerWallConstant", lower_wall_k, 0.0, + parse_silent)) { + cvm::log("Reading legacy options lowerWall and lowerWallConstant: " + "consider using a harmonicWalls restraint.\n"); + lower_wall.type(value()); + if (!get_keyval(conf, "lowerWall", lower_wall, lower_boundary)) { + cvm::log("Warning: lowerWall will need to be " + "defined explicitly in the next release.\n"); + } + lw_conf = std::string("\n\ + lowerWallConstant "+cvm::to_str(lower_wall_k*width*width)+"\n\ + lowerWalls "+cvm::to_str(lower_wall)+"\n"); + } + + if (get_keyval(conf, "upperWallConstant", upper_wall_k, 0.0, + parse_silent)) { + cvm::log("Reading legacy options upperWall and upperWallConstant: " + "consider using a harmonicWalls restraint.\n"); upper_wall.type(value()); - get_keyval(conf, "upperWall", upper_wall, upper_boundary); + if (!get_keyval(conf, "upperWall", upper_wall, upper_boundary)) { + cvm::log("Warning: upperWall will need to be " + "defined explicitly in the next release.\n"); + } uw_conf = std::string("\n\ upperWallConstant "+cvm::to_str(upper_wall_k*width*width)+"\n\ upperWalls "+cvm::to_str(upper_wall)+"\n"); @@ -677,6 +683,7 @@ template int colvar::init_components_type(std::string c if (cvcp != NULL) { cvcs.push_back(cvcp); cvcp->check_keywords(def_conf, def_config_key); + cvcp->config_key = def_config_key; if (cvm::get_error()) { cvm::error("Error: in setting up component \""+ std::string(def_config_key)+"\".\n", INPUT_ERROR); @@ -1022,13 +1029,13 @@ int colvar::calc() int colvar::calc_cvcs(int first_cvc, size_t num_cvcs) { - colvarproxy *proxy = cvm::main()->proxy; - - int error_code = COLVARS_OK; if (cvm::debug()) cvm::log("Calculating colvar \""+this->name+"\", components "+ cvm::to_str(first_cvc)+" through "+cvm::to_str(first_cvc+num_cvcs)+".\n"); + colvarproxy *proxy = cvm::main()->proxy; + int error_code = COLVARS_OK; + error_code |= check_cvc_range(first_cvc, num_cvcs); if (error_code != COLVARS_OK) { return error_code; @@ -1059,9 +1066,10 @@ int colvar::collect_cvc_data() if (cvm::debug()) cvm::log("Calculating colvar \""+this->name+"\"'s properties.\n"); + colvarproxy *proxy = cvm::main()->proxy; int error_code = COLVARS_OK; - if (cvm::step_relative() > 0) { + if ((cvm::step_relative() > 0) && (!proxy->total_forces_same_step())){ // Total force depends on Jacobian derivative from previous timestep // collect_cvc_total_forces() uses the previous value of jd error_code |= collect_cvc_total_forces(); @@ -1069,6 +1077,10 @@ int colvar::collect_cvc_data() error_code |= collect_cvc_values(); error_code |= collect_cvc_gradients(); error_code |= collect_cvc_Jacobians(); + if (proxy->total_forces_same_step()){ + // Use Jacobian derivative from this timestep + error_code |= collect_cvc_total_forces(); + } error_code |= calc_colvar_properties(); if (cvm::debug()) @@ -1394,6 +1406,13 @@ int colvar::calc_colvar_properties() vr.reset(); // (already 0; added for clarity) } + // Special case of a repeated timestep (eg. multiple NAMD "run" statements) + // revert values of the extended coordinate and velocity prior to latest integration + if (cvm::step_relative() == prev_timestep) { + xr = prev_xr; + vr = prev_vr; + } + // report the restraint center as "value" x_reported = xr; v_reported = vr; @@ -1450,7 +1469,6 @@ cvm::real colvar::update_forces_energy() // extended variable if there is one if (is_enabled(f_cv_extended_Lagrangian)) { - if (cvm::debug()) { cvm::log("Updating extended-Lagrangian degree of freedom.\n"); } @@ -1502,6 +1520,11 @@ cvm::real colvar::update_forces_energy() ft_reported = f_ext; } + // backup in case we need to revert this integration timestep + // if the same MD timestep is re-run + prev_xr = xr; + prev_vr = vr; + // leapfrog: starting from x_i, f_i, v_(i-1/2) vr += (0.5 * dt) * f_ext / ext_mass; // Because of leapfrog, kinetic energy at time i is approximate @@ -1638,18 +1661,26 @@ int colvar::set_cvc_flags(std::vector const &flags) } +void colvar::update_active_cvc_square_norm() +{ + active_cvc_square_norm = 0.0; + for (size_t i = 0; i < cvcs.size(); i++) { + if (cvcs[i]->is_enabled()) { + active_cvc_square_norm += cvcs[i]->sup_coeff * cvcs[i]->sup_coeff; + } + } +} + + int colvar::update_cvc_flags() { // Update the enabled/disabled status of cvcs if necessary if (cvc_flags.size()) { n_active_cvcs = 0; - active_cvc_square_norm = 0.; - for (size_t i = 0; i < cvcs.size(); i++) { cvcs[i]->set_enabled(f_cvc_active, cvc_flags[i]); if (cvcs[i]->is_enabled()) { n_active_cvcs++; - active_cvc_square_norm += cvcs[i]->sup_coeff * cvcs[i]->sup_coeff; } } if (!n_active_cvcs) { @@ -1657,12 +1688,49 @@ int colvar::update_cvc_flags() return COLVARS_ERROR; } cvc_flags.clear(); + + update_active_cvc_square_norm(); } return COLVARS_OK; } +int colvar::update_cvc_config(std::vector const &confs) +{ + cvm::log("Updating configuration for colvar \""+name+"\""); + + if (confs.size() != cvcs.size()) { + return cvm::error("Error: Wrong number of CVC config strings. " + "For those CVCs that are not being changed, try passing " + "an empty string.", INPUT_ERROR); + } + + int error_code = COLVARS_OK; + int num_changes = 0; + for (size_t i = 0; i < cvcs.size(); i++) { + if (confs[i].size()) { + std::string conf(confs[i]); + cvm::increase_depth(); + error_code |= cvcs[i]->colvar::cvc::init(conf); + error_code |= cvcs[i]->check_keywords(conf, + cvcs[i]->config_key.c_str()); + cvm::decrease_depth(); + num_changes++; + } + } + + if (num_changes == 0) { + cvm::log("Warning: no changes were applied through modifycvcs; " + "please check that its argument is a list of strings.\n"); + } + + update_active_cvc_square_norm(); + + return error_code; +} + + // ******************** METRIC FUNCTIONS ******************** // Use the metrics defined by \link cvc \endlink objects diff --git a/lib/colvars/colvar.h b/lib/colvars/colvar.h index 271231fb2a..989d55124f 100644 --- a/lib/colvars/colvar.h +++ b/lib/colvars/colvar.h @@ -171,8 +171,12 @@ protected: // Options for extended_lagrangian /// Restraint center colvarvalue xr; + /// Previous value of the restraint center; + colvarvalue prev_xr; /// Velocity of the restraint center colvarvalue vr; + /// Previous velocity of the restraint center + colvarvalue prev_vr; /// Mass of the restraint center cvm::real ext_mass; /// Restraint force constant @@ -352,6 +356,9 @@ public: /// \brief Updates the flags in the CVC objects, and their number int update_cvc_flags(); + /// \brief Modify the configuration of CVCs (currently, only base class data) + int update_cvc_config(std::vector const &confs); + protected: /// \brief Number of CVC objects with an active flag size_t n_active_cvcs; @@ -359,10 +366,17 @@ protected: /// Sum of square coefficients for active cvcs cvm::real active_cvc_square_norm; + /// Update the sum of square coefficients for active cvcs + void update_active_cvc_square_norm(); + /// \brief Absolute timestep number when this colvar was last updated int prev_timestep; public: + + /// \brief Return the number of CVC objects defined + inline size_t num_cvcs() const { return cvcs.size(); } + /// \brief Return the number of CVC objects with an active flag (as set by update_cvc_flags) inline size_t num_active_cvcs() const { return n_active_cvcs; } @@ -371,21 +385,21 @@ public: /// /// Handles correctly symmetries and periodic boundary conditions cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; + colvarvalue const &x2) const; /// \brief Use the internal metrics (as from \link cvc /// \endlink objects) to calculate square distances and gradients /// /// Handles correctly symmetries and periodic boundary conditions colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; + colvarvalue const &x2) const; /// \brief Use the internal metrics (as from \link cvc /// \endlink objects) to calculate square distances and gradients /// /// Handles correctly symmetries and periodic boundary conditions colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; + colvarvalue const &x2) const; /// \brief Use the internal metrics (as from \link cvc /// \endlink objects) to wrap a value into a standard interval diff --git a/lib/colvars/colvaratoms.cpp b/lib/colvars/colvaratoms.cpp index c8dcfc0766..3315007b54 100644 --- a/lib/colvars/colvaratoms.cpp +++ b/lib/colvars/colvaratoms.cpp @@ -21,6 +21,8 @@ cvm::atom::atom() { index = -1; id = -1; + mass = 1.0; + charge = 1.0; reset_data(); } @@ -395,7 +397,7 @@ int cvm::atom_group::parse(std::string const &group_conf) } // NOTE: calls to add_atom() and/or add_atom_id() are in the proxy-implemented function - cvm::load_atoms(atoms_file_name.c_str(), *this, atoms_col, atoms_col_value); + parse_error |= cvm::load_atoms(atoms_file_name.c_str(), *this, atoms_col, atoms_col_value); } } diff --git a/lib/colvars/colvaratoms.h b/lib/colvars/colvaratoms.h index 93ae594aae..0b0dd62c70 100644 --- a/lib/colvars/colvaratoms.h +++ b/lib/colvars/colvaratoms.h @@ -90,7 +90,7 @@ public: /// Destructor ~atom(); - /// Set mutable data (everything except id and mass) to zero; update mass + /// Set mutable data (everything except id and mass) to zero inline void reset_data() { pos = cvm::atom_pos(0.0); diff --git a/lib/colvars/colvarbias_abf.cpp b/lib/colvars/colvarbias_abf.cpp index 771955a4fa..e5edd92ae6 100644 --- a/lib/colvars/colvarbias_abf.cpp +++ b/lib/colvars/colvarbias_abf.cpp @@ -564,6 +564,8 @@ int colvarbias_abf::replica_share() { return COLVARS_OK; } + + void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool append) { std::string samples_out_name = prefix + ".count"; @@ -572,10 +574,7 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool app std::ostream *samples_os = cvm::proxy->output_stream(samples_out_name, mode); - if (!samples_os) { - cvm::error("Error opening ABF samples file " + samples_out_name + " for writing"); - return; - } + if (!samples_os) return; samples->write_multicol(*samples_os); cvm::proxy->close_output_stream(samples_out_name); @@ -583,10 +582,7 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool app if (num_variables() > 2) { std::string samples_dx_out_name = prefix + ".count.dx"; std::ostream *samples_dx_os = cvm::proxy->output_stream(samples_dx_out_name, mode); - if (!samples_os) { - cvm::error("Error opening samples file " + samples_dx_out_name + " for writing"); - return; - } + if (!samples_os) return; samples->write_opendx(*samples_dx_os); *samples_dx_os << std::endl; cvm::proxy->close_output_stream(samples_dx_out_name); @@ -594,10 +590,7 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool app std::ostream *gradients_os = cvm::proxy->output_stream(gradients_out_name, mode); - if (!gradients_os) { - cvm::error("Error opening ABF gradient file " + gradients_out_name + " for writing"); - return; - } + if (!gradients_os) return; gradients->write_multicol(*gradients_os); cvm::proxy->close_output_stream(gradients_out_name); @@ -609,20 +602,14 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool app std::string pmf_out_name = prefix + ".pmf"; std::ostream *pmf_os = cvm::proxy->output_stream(pmf_out_name, mode); - if (!pmf_os) { - cvm::error("Error opening pmf file " + pmf_out_name + " for writing"); - return; - } + if (!pmf_os) return; pmf->write_multicol(*pmf_os); // In dimension higher than 2, dx is easier to handle and visualize if (num_variables() > 2) { std::string pmf_dx_out_name = prefix + ".pmf.dx"; std::ostream *pmf_dx_os = cvm::proxy->output_stream(pmf_dx_out_name, mode); - if (!pmf_dx_os) { - cvm::error("Error opening pmf file " + pmf_dx_out_name + " for writing"); - return; - } + if (!pmf_dx_os) return; pmf->write_opendx(*pmf_dx_os); *pmf_dx_os << std::endl; cvm::proxy->close_output_stream(pmf_dx_out_name); @@ -639,10 +626,7 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool app std::ostream *z_samples_os = cvm::proxy->output_stream(z_samples_out_name, mode); - if (!z_samples_os) { - cvm::error("Error opening eABF z-histogram file " + z_samples_out_name + " for writing"); - return; - } + if (!z_samples_os) return; z_samples->write_multicol(*z_samples_os); cvm::proxy->close_output_stream(z_samples_out_name); @@ -651,10 +635,7 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool app std::ostream *z_gradients_os = cvm::proxy->output_stream(z_gradients_out_name, mode); - if (!z_gradients_os) { - cvm::error("Error opening eABF z-gradient file " + z_gradients_out_name + " for writing"); - return; - } + if (!z_gradients_os) return; z_gradients->write_multicol(*z_gradients_os); cvm::proxy->close_output_stream(z_gradients_out_name); } @@ -672,10 +653,7 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool app std::ostream *czar_gradients_os = cvm::proxy->output_stream(czar_gradients_out_name, mode); - if (!czar_gradients_os) { - cvm::error("Error opening CZAR gradient file " + czar_gradients_out_name + " for writing"); - return; - } + if (!czar_gradients_os) return; czar_gradients->write_multicol(*czar_gradients_os); cvm::proxy->close_output_stream(czar_gradients_out_name); @@ -688,20 +666,14 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool app std::string czar_pmf_out_name = prefix + ".czar.pmf"; std::ostream *czar_pmf_os = cvm::proxy->output_stream(czar_pmf_out_name, mode); - if (!czar_pmf_os) { - cvm::error("Error opening CZAR pmf file " + czar_pmf_out_name + " for writing"); - return; - } + if (!czar_pmf_os) return; czar_pmf->write_multicol(*czar_pmf_os); // In dimension higher than 2, dx is easier to handle and visualize if (num_variables() > 2) { std::string czar_pmf_dx_out_name = prefix + ".czar.pmf.dx"; std::ostream *czar_pmf_dx_os = cvm::proxy->output_stream(czar_pmf_dx_out_name, mode); - if (!czar_pmf_dx_os) { - cvm::error("Error opening CZAR pmf file " + czar_pmf_dx_out_name + " for writing"); - return; - } + if (!czar_pmf_dx_os) return; czar_pmf->write_opendx(*czar_pmf_dx_os); *czar_pmf_dx_os << std::endl; cvm::proxy->close_output_stream(czar_pmf_dx_out_name); @@ -854,3 +826,9 @@ std::istream & colvarbias_abf::read_state_data(std::istream& is) return is; } + +int colvarbias_abf::write_output_files() +{ + write_gradients_samples(output_prefix); + return COLVARS_OK; +} diff --git a/lib/colvars/colvarbias_abf.h b/lib/colvars/colvarbias_abf.h index 0260401292..52bf2df210 100644 --- a/lib/colvars/colvarbias_abf.h +++ b/lib/colvars/colvarbias_abf.h @@ -136,13 +136,13 @@ private: /// Write human-readable FE gradients and sample count, and DX file in dim > 2 void write_gradients_samples(const std::string &prefix, bool append = false); - void write_last_gradients_samples(const std::string &prefix, bool append = false); /// Read human-readable FE gradients and sample count (if not using restart) void read_gradients_samples(); - std::istream& read_state_data(std::istream&); - std::ostream& write_state_data(std::ostream&); + virtual std::istream& read_state_data(std::istream&); + virtual std::ostream& write_state_data(std::ostream&); + virtual int write_output_files(); }; #endif diff --git a/lib/colvars/colvarbias_restraint.cpp b/lib/colvars/colvarbias_restraint.cpp index 4ed1a95f94..2daf7a0876 100644 --- a/lib/colvars/colvarbias_restraint.cpp +++ b/lib/colvars/colvarbias_restraint.cpp @@ -996,11 +996,16 @@ int colvarbias_restraint_harmonic_walls::init(std::string const &conf) if ((lower_walls.size() > 0) && (upper_walls.size() > 0)) { for (i = 0; i < num_variables(); i++) { if (lower_walls[i] >= upper_walls[i]) { - cvm::error("Error: one upper wall, "+ - cvm::to_str(upper_walls[i])+ - ", is not higher than the lower wall, "+ - cvm::to_str(lower_walls[i])+".\n", - INPUT_ERROR); + return cvm::error("Error: one upper wall, "+ + cvm::to_str(upper_walls[i])+ + ", is not higher than the lower wall, "+ + cvm::to_str(lower_walls[i])+".\n", + INPUT_ERROR); + } + if (variables(i)->dist2(lower_walls[i], upper_walls[i]) < 1.0e-12) { + return cvm::error("Error: lower wall and upper wall are equal " + "in the domain of the variable \""+ + variables(i)->name+"\".\n", INPUT_ERROR); } } if (lower_wall_k * upper_wall_k == 0.0) { @@ -1279,13 +1284,16 @@ cvm::real colvarbias_restraint_linear::energy_difference(std::string const &conf cvm::real colvarbias_restraint_linear::restraint_potential(size_t i) const { - return force_k / variables(i)->width * (variables(i)->value() - colvar_centers[i]); + return force_k / variables(i)->width * (variables(i)->value() - + colvar_centers[i]).sum(); } colvarvalue const colvarbias_restraint_linear::restraint_force(size_t i) const { - return -1.0 * force_k / variables(i)->width; + colvarvalue dummy(variables(i)->value()); + dummy.set_ones(); + return -1.0 * force_k / variables(i)->width * dummy; } diff --git a/lib/colvars/colvarcomp.cpp b/lib/colvars/colvarcomp.cpp index 39b84b26d1..cb272eed05 100644 --- a/lib/colvars/colvarcomp.cpp +++ b/lib/colvars/colvarcomp.cpp @@ -43,16 +43,27 @@ colvar::cvc::cvc(std::string const &conf) int colvar::cvc::init(std::string const &conf) { - int error_code = COLVARS_OK; if (cvm::debug()) cvm::log("Initializing cvc base object.\n"); - get_keyval(conf, "name", this->name, this->name); + std::string const old_name(name); + if (name.size() > 0) { - // Temporary description until child object is initialized - description = "cvc " + name; - } else { - description = "uninitialized cvc"; + cvm::log("Updating configuration for component \""+name+"\""); + } + + if (get_keyval(conf, "name", name, name)) { + if (name.size() > 0) { + description = "cvc \"" + name + "\" of type " + function_type; + } else { + description = "unnamed cvc"; + } + if ((name != old_name) && (old_name.size() > 0)) { + cvm::error("Error: cannot rename component \""+old_name+ + "\" after initialization (new name = \""+name+"\")", + INPUT_ERROR); + name = old_name; + } } get_keyval(conf, "componentCoeff", sup_coeff, sup_coeff); @@ -78,7 +89,7 @@ int colvar::cvc::init(std::string const &conf) if (cvm::debug()) cvm::log("Done initializing cvc base object.\n"); - return error_code; + return cvm::get_error(); } diff --git a/lib/colvars/colvarcomp.h b/lib/colvars/colvarcomp.h index b5c3b16098..1a6df3771e 100644 --- a/lib/colvars/colvarcomp.h +++ b/lib/colvars/colvarcomp.h @@ -82,6 +82,9 @@ public: /// this variable definition should be set within the constructor. std::string function_type; + /// Keyword used in the input to denote this CVC + std::string config_key; + /// \brief Coefficient in the polynomial combination (default: 1.0) cvm::real sup_coeff; /// \brief Exponent in the polynomial combination (default: 1) @@ -834,49 +837,70 @@ protected: cvm::real r0; /// \brief "Cutoff vector" for anisotropic calculation cvm::rvector r0_vec; - /// \brief Wheter dist/r0 or \vec{dist}*\vec{1/r0_vec} should ne be - /// used + /// \brief Whether r/r0 or \vec{r}*\vec{1/r0_vec} should be used bool b_anisotropic; /// Integer exponent of the function numerator int en; /// Integer exponent of the function denominator int ed; - /// \brief If true, group2 will be treated as a single atom - /// (default: loop over all pairs of atoms in group1 and group2) - bool b_group2_center_only; + + /// \brief If true, group2 will be treated as a single atom, stored in this + /// accessory group + cvm::atom_group *group2_center; + + /// Tolerance for the pair list + cvm::real tolerance; + + /// Frequency of update of the pair list + int pairlist_freq; + + /// Pair list + bool *pairlist; + public: - /// Constructor + coordnum(std::string const &conf); coordnum(); - virtual ~coordnum() {} + ~coordnum(); + virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); - template - /// \brief Calculate a coordination number through the function - /// (1-x**n)/(1-x**m), x = |A1-A2|/r0 \param r0 "cutoff" for the - /// coordination number \param exp_num \i n exponent \param exp_den - /// \i m exponent \param A1 atom \param A2 atom - static cvm::real switching_function(cvm::real const &r0, - int const &exp_num, int const &exp_den, - cvm::atom &A1, cvm::atom &A2); - - template - /// \brief Calculate a coordination number through the function - /// (1-x**n)/(1-x**m), x = |(A1-A2)*(r0_vec)^-|1 \param r0_vec - /// vector of different cutoffs in the three directions \param - /// exp_num \i n exponent \param exp_den \i m exponent \param A1 - /// atom \param A2 atom - static cvm::real switching_function(cvm::rvector const &r0_vec, - int const &exp_num, int const &exp_den, - cvm::atom &A1, cvm::atom &A2); - virtual cvm::real dist2(colvarvalue const &x1, colvarvalue const &x2) const; virtual colvarvalue dist2_lgrad(colvarvalue const &x1, colvarvalue const &x2) const; virtual colvarvalue dist2_rgrad(colvarvalue const &x1, colvarvalue const &x2) const; + + enum { + ef_null = 0, + ef_gradients = 1, + ef_anisotropic = (1<<8), + ef_use_pairlist = (1<<9), + ef_rebuild_pairlist = (1<<10) + }; + + /// \brief Calculate a coordination number through the function + /// (1-x**n)/(1-x**m), where x = |A1-A2|/r0 \param r0, r0_vec "cutoff" for + /// the coordination number (scalar or vector depending on user choice) + /// \param en Numerator exponent \param ed Denominator exponent \param First + /// atom \param Second atom \param pairlist_elem pointer to pair flag for + /// this pair \param tolerance A pair is defined as having a larger + /// coordination than this number + template + static cvm::real switching_function(cvm::real const &r0, + cvm::rvector const &r0_vec, + int en, + int ed, + cvm::atom &A1, + cvm::atom &A2, + bool **pairlist_elem, + cvm::real tolerance); + + /// Main workhorse function + template int compute_coordnum(); + }; @@ -887,7 +911,8 @@ class colvar::selfcoordnum : public colvar::cvc { protected: - /// First atom group + + /// Selected atoms cvm::atom_group *group1; /// \brief "Cutoff" for isotropic calculation (default) cvm::real r0; @@ -895,22 +920,18 @@ protected: int en; /// Integer exponent of the function denominator int ed; + cvm::real tolerance; + int pairlist_freq; + bool *pairlist; + public: - /// Constructor + selfcoordnum(std::string const &conf); selfcoordnum(); - virtual ~selfcoordnum() {} + ~selfcoordnum(); virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); - template - /// \brief Calculate a coordination number through the function - /// (1-x**n)/(1-x**m), x = |A1-A2|/r0 \param r0 "cutoff" for the - /// coordination number \param exp_num \i n exponent \param exp_den - /// \i m exponent \param A1 atom \param A2 atom - static cvm::real switching_function(cvm::real const &r0, - int const &exp_num, int const &exp_den, - cvm::atom &A1, cvm::atom &A2); virtual cvm::real dist2(colvarvalue const &x1, colvarvalue const &x2) const; @@ -918,6 +939,9 @@ public: colvarvalue const &x2) const; virtual colvarvalue dist2_rgrad(colvarvalue const &x1, colvarvalue const &x2) const; + + /// Main workhorse function + template int compute_selfcoordnum(); }; @@ -947,26 +971,6 @@ public: virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); - template - /// \brief Calculate a coordination number through the function - /// (1-x**n)/(1-x**m), x = |A1-A2|/r0 \param r0 "cutoff" for the - /// coordination number \param exp_num \i n exponent \param exp_den - /// \i m exponent \param A1 atom \param A2 atom - static cvm::real switching_function(cvm::real const &r0, - int const &exp_num, int const &exp_den, - cvm::atom &A1, cvm::atom &A2); - - /* - template - /// \brief Calculate a coordination number through the function - /// (1-x**n)/(1-x**m), x = |(A1-A2)*(r0_vec)^-|1 \param r0_vec - /// vector of different cutoffs in the three directions \param - /// exp_num \i n exponent \param exp_den \i m exponent \param A1 - /// atom \param A2 atom - static cvm::real switching_function(cvm::rvector const &r0_vec, - int const &exp_num, int const &exp_den, - cvm::atom &A1, cvm::atom &A2); - */ virtual cvm::real dist2(colvarvalue const &x1, colvarvalue const &x2) const; diff --git a/lib/colvars/colvarcomp_coordnums.cpp b/lib/colvars/colvarcomp_coordnums.cpp index c34dc77215..ec53391ef5 100644 --- a/lib/colvars/colvarcomp_coordnums.cpp +++ b/lib/colvars/colvarcomp_coordnums.cpp @@ -18,45 +18,36 @@ - -template +template cvm::real colvar::coordnum::switching_function(cvm::real const &r0, - int const &en, - int const &ed, + cvm::rvector const &r0_vec, + int en, + int ed, cvm::atom &A1, - cvm::atom &A2) + cvm::atom &A2, + bool **pairlist_elem, + cvm::real pairlist_tol) { - cvm::rvector const diff = cvm::position_distance(A1.pos, A2.pos); - cvm::real const l2 = diff.norm2()/(r0*r0); - - // Assume en and ed are even integers, and avoid sqrt in the following - int const en2 = en/2; - int const ed2 = ed/2; - - cvm::real const xn = cvm::integer_power(l2, en2); - cvm::real const xd = cvm::integer_power(l2, ed2); - cvm::real const func = (1.0-xn)/(1.0-xd); - - if (calculate_gradients) { - cvm::real const dFdl2 = (1.0/(1.0-xd))*(en2*(xn/l2) - func*ed2*(xd/l2))*(-1.0); - cvm::rvector const dl2dx = (2.0/(r0*r0))*diff; - A1.grad += (-1.0)*dFdl2*dl2dx; - A2.grad += dFdl2*dl2dx; + if ((flags & ef_use_pairlist) && !(flags & ef_rebuild_pairlist)) { + bool const within = **pairlist_elem; + (*pairlist_elem)++; + if (!within) { + return 0.0; + } } - return func; -} + cvm::rvector const r0sq_vec(r0_vec.x*r0_vec.x, + r0_vec.y*r0_vec.y, + r0_vec.z*r0_vec.z); - -template -cvm::real colvar::coordnum::switching_function(cvm::rvector const &r0_vec, - int const &en, - int const &ed, - cvm::atom &A1, - cvm::atom &A2) -{ cvm::rvector const diff = cvm::position_distance(A1.pos, A2.pos); - cvm::rvector const scal_diff(diff.x/r0_vec.x, diff.y/r0_vec.y, diff.z/r0_vec.z); + + cvm::rvector const scal_diff(diff.x/((flags & ef_anisotropic) ? + r0_vec.x : r0), + diff.y/((flags & ef_anisotropic) ? + r0_vec.y : r0), + diff.z/((flags & ef_anisotropic) ? + r0_vec.z : r0)); cvm::real const l2 = scal_diff.norm2(); // Assume en and ed are even integers, and avoid sqrt in the following @@ -65,22 +56,45 @@ cvm::real colvar::coordnum::switching_function(cvm::rvector const &r0_vec, cvm::real const xn = cvm::integer_power(l2, en2); cvm::real const xd = cvm::integer_power(l2, ed2); - cvm::real const func = (1.0-xn)/(1.0-xd); + //The subtraction and division stretches the function back to the range of [0,1] from [pairlist_tol,1] + cvm::real const func = (((1.0-xn)/(1.0-xd)) - pairlist_tol) / (1.0-pairlist_tol); - if (calculate_gradients) { - cvm::real const dFdl2 = (1.0/(1.0-xd))*(en2*(xn/l2) - func*ed2*(xd/l2))*(-1.0); - cvm::rvector const dl2dx((2.0/(r0_vec.x*r0_vec.x))*diff.x, - (2.0/(r0_vec.y*r0_vec.y))*diff.y, - (2.0/(r0_vec.z*r0_vec.z))*diff.z); + if (flags & ef_rebuild_pairlist) { + //Particles just outside of the cutoff also are considered if they come near. + **pairlist_elem = (func > (-pairlist_tol * 0.5)) ? true : false; + (*pairlist_elem)++; + } + //If the value is too small, we need to exclude it, rather than let it contribute to the sum or the gradients. + if (func < 0) + return 0; + + if (flags & ef_gradients) { + //This is the old, completely correct expression for dFdl2: + //cvm::real const dFdl2 = (1.0/(1.0-xd))*(en2*(xn/l2) - + // func*ed2*(xd/l2))*(-1.0); + //This can become: + //cvm::real const dFdl2 = (1.0/(1.0-xd))*(en2*(xn/l2)*(1.0-xn)/(1.0-xn) - + // func*ed2*(xd/l2))*(-1.0); + //Recognizing that func = (1.0-xn)/(1.0-xd), we can group together the "func" and get a version of dFdl2 that is 0 + //when func=0, which lets us skip this gradient calculation when func=0. + cvm::real const dFdl2 = func * ((ed2*xd/((1.0-xd)*l2)) - (en2*xn/((1.0-xn)*l2))); + cvm::rvector const dl2dx((2.0/((flags & ef_anisotropic) ? r0sq_vec.x : + r0*r0)) * diff.x, + (2.0/((flags & ef_anisotropic) ? r0sq_vec.y : + r0*r0)) * diff.y, + (2.0/((flags & ef_anisotropic) ? r0sq_vec.z : + r0*r0)) * diff.z); A1.grad += (-1.0)*dFdl2*dl2dx; A2.grad += dFdl2*dl2dx; } + return func; } colvar::coordnum::coordnum(std::string const &conf) - : cvc(conf), b_anisotropic(false), b_group2_center_only(false) + : cvc(conf), b_anisotropic(false), group2_center(NULL), pairlist(NULL) + { function_type = "coordnum"; x.type(colvarvalue::type_scalar); @@ -90,23 +104,26 @@ colvar::coordnum::coordnum(std::string const &conf) if (int atom_number = cvm::atom_group::overlap(*group1, *group2)) { cvm::error("Error: group1 and group2 share a common atom (number: " + - cvm::to_str(atom_number) + ")\n"); + cvm::to_str(atom_number) + ")\n", INPUT_ERROR); return; } if (group1->b_dummy) { - cvm::error("Error: only group2 is allowed to be a dummy atom\n"); + cvm::error("Error: only group2 is allowed to be a dummy atom\n", + INPUT_ERROR); return; } bool const b_isotropic = get_keyval(conf, "cutoff", r0, cvm::real(4.0 * cvm::unit_angstrom())); - if (get_keyval(conf, "cutoff3", r0_vec, cvm::rvector(4.0 * cvm::unit_angstrom(), - 4.0 * cvm::unit_angstrom(), - 4.0 * cvm::unit_angstrom()))) { + if (get_keyval(conf, "cutoff3", r0_vec, + cvm::rvector(4.0 * cvm::unit_angstrom(), + 4.0 * cvm::unit_angstrom(), + 4.0 * cvm::unit_angstrom()))) { if (b_isotropic) { - cvm::error("Error: cannot specify \"cutoff\" and \"cutoff3\" at the same time.\n", + cvm::error("Error: cannot specify \"cutoff\" and \"cutoff3\" " + "at the same time.\n", INPUT_ERROR); return; } @@ -135,86 +152,178 @@ colvar::coordnum::coordnum(std::string const &conf) cvm::log("Warning: only minimum-image distances are used by this variable.\n"); } + bool b_group2_center_only = false; get_keyval(conf, "group2CenterOnly", b_group2_center_only, group2->b_dummy); + if (b_group2_center_only) { + if (!group2_center) { + group2_center = new cvm::atom_group(); + group2_center->add_atom(cvm::atom()); + } + } + + get_keyval(conf, "tolerance", tolerance, 0.0); + if (tolerance > 0) { + get_keyval(conf, "pairListFrequency", pairlist_freq, 100); + if ( ! (pairlist_freq > 0) ) { + cvm::error("Error: non-positive pairlistfrequency provided.\n", + INPUT_ERROR); + return; // and do not allocate the pairlists below + } + if (b_group2_center_only) { + pairlist = new bool[group1->size()]; + } + else { + pairlist = new bool[group1->size() * group2->size()]; + } + } + } colvar::coordnum::coordnum() - : b_anisotropic(false), b_group2_center_only(false) + : b_anisotropic(false), group2_center(NULL), pairlist(NULL) { function_type = "coordnum"; x.type(colvarvalue::type_scalar); } -void colvar::coordnum::calc_value() +colvar::coordnum::~coordnum() { - x.real_value = 0.0; + if (pairlist != NULL) { + delete [] pairlist; + } + if (group2_center != NULL) { + delete group2_center; + } +} - if (b_group2_center_only) { - // create a fake atom to hold the group2 com coordinates - cvm::atom group2_com_atom; - group2_com_atom.pos = group2->center_of_mass(); +template int colvar::coordnum::compute_coordnum() +{ + if (group2_center) { + (*group2_center)[0].pos = group2->center_of_mass(); + group2_center->calc_required_properties(); + } + cvm::atom_group *group2p = group2_center ? group2_center : group2; - if (b_anisotropic) { - for (cvm::atom_iter ai1 = group1->begin(); ai1 != group1->end(); ai1++) - x.real_value += switching_function(r0_vec, en, ed, *ai1, group2_com_atom); - } else { - for (cvm::atom_iter ai1 = group1->begin(); ai1 != group1->end(); ai1++) - x.real_value += switching_function(r0, en, ed, *ai1, group2_com_atom); + bool const use_pairlist = (pairlist != NULL); + bool const rebuild_pairlist = (pairlist != NULL) && + (cvm::step_relative() % pairlist_freq == 0); + + bool *pairlist_elem = use_pairlist ? pairlist : NULL; + cvm::atom_iter ai1 = group1->begin(), ai2 = group2p->begin(); + cvm::atom_iter const ai1_end = group1->end(); + cvm::atom_iter const ai2_end = group2p->end(); + + if (b_anisotropic) { + + if (use_pairlist) { + + if (rebuild_pairlist) { + + int const flags = compute_flags | ef_anisotropic | ef_use_pairlist | + ef_rebuild_pairlist; + for (ai1 = group1->begin(); ai1 != ai1_end; ai1++) { + for (ai2 = group2->begin(); ai2 != ai2_end; ai2++) { + x.real_value += switching_function(r0, r0_vec, en, ed, + *ai1, *ai2, + &pairlist_elem, + tolerance); + } + } + + } else { + + int const flags = compute_flags | ef_anisotropic | ef_use_pairlist; + for (ai1 = group1->begin(); ai1 != ai1_end; ai1++) { + for (ai2 = group2->begin(); ai2 != ai2_end; ai2++) { + x.real_value += switching_function(r0, r0_vec, en, ed, + *ai1, *ai2, + &pairlist_elem, + tolerance); + } + } + } + + } else { // if (use_pairlist) { + + int const flags = compute_flags | ef_anisotropic; + for (ai1 = group1->begin(); ai1 != ai1_end; ai1++) { + for (ai2 = group2->begin(); ai2 != ai2_end; ai2++) { + x.real_value += switching_function(r0, r0_vec, en, ed, + *ai1, *ai2, + NULL, 0.0); + } + } } } else { - if (b_anisotropic) { - for (cvm::atom_iter ai1 = group1->begin(); ai1 != group1->end(); ai1++) - for (cvm::atom_iter ai2 = group2->begin(); ai2 != group2->end(); ai2++) { - x.real_value += switching_function(r0_vec, en, ed, *ai1, *ai2); + if (use_pairlist) { + + if (rebuild_pairlist) { + + int const flags = compute_flags | ef_use_pairlist | ef_rebuild_pairlist; + for (ai1 = group1->begin(); ai1 != ai1_end; ai1++) { + for (ai2 = group2->begin(); ai2 != ai2_end; ai2++) { + x.real_value += switching_function(r0, r0_vec, en, ed, + *ai1, *ai2, + &pairlist_elem, + tolerance); + } } - } else { - for (cvm::atom_iter ai1 = group1->begin(); ai1 != group1->end(); ai1++) - for (cvm::atom_iter ai2 = group2->begin(); ai2 != group2->end(); ai2++) { - x.real_value += switching_function(r0, en, ed, *ai1, *ai2); + + } else { + + int const flags = compute_flags | ef_use_pairlist; + for (ai1 = group1->begin(); ai1 != ai1_end; ai1++) { + for (ai2 = group2->begin(); ai2 != ai2_end; ai2++) { + x.real_value += switching_function(r0, r0_vec, en, ed, + *ai1, *ai2, + &pairlist_elem, + tolerance); + } } + } + + } else { // if (use_pairlist) { + + int const flags = compute_flags; + for (ai1 = group1->begin(); ai1 != ai1_end; ai1++) { + for (ai2 = group2->begin(); ai2 != ai2_end; ai2++) { + x.real_value += switching_function(r0, r0_vec, en, ed, + *ai1, *ai2, + NULL, 0.0); + } + } } } + + if (compute_flags & ef_gradients) { + if (group2_center) { + group2->set_weighted_gradient((*group2_center)[0].grad); + } + } + + return COLVARS_OK; +} + + +void colvar::coordnum::calc_value() +{ + x.real_value = 0.0; + if (is_enabled(f_cvc_gradient)) { + compute_coordnum(); + } else { + compute_coordnum(); + } } void colvar::coordnum::calc_gradients() { - if (b_group2_center_only) { - - // create a fake atom to hold the group2 com coordinates - cvm::atom group2_com_atom; - group2_com_atom.pos = group2->center_of_mass(); - - - if (b_anisotropic) { - for (cvm::atom_iter ai1 = group1->begin(); ai1 != group1->end(); ai1++) - switching_function(r0_vec, en, ed, *ai1, group2_com_atom); - } else { - for (cvm::atom_iter ai1 = group1->begin(); ai1 != group1->end(); ai1++) - switching_function(r0, en, ed, *ai1, group2_com_atom); - } - - group2->set_weighted_gradient(group2_com_atom.grad); - - } else { - - if (b_anisotropic) { - for (cvm::atom_iter ai1 = group1->begin(); ai1 != group1->end(); ai1++) - for (cvm::atom_iter ai2 = group2->begin(); ai2 != group2->end(); ai2++) { - switching_function(r0_vec, en, ed, *ai1, *ai2); - } - } else { - for (cvm::atom_iter ai1 = group1->begin(); ai1 != group1->end(); ai1++) - for (cvm::atom_iter ai2 = group2->begin(); ai2 != group2->end(); ai2++) { - switching_function(r0, en, ed, *ai1, *ai2); - } - } - } + // Gradients are computed by calc_value() if f_cvc_gradients is enabled } @@ -235,7 +344,7 @@ simple_scalar_dist_functions(coordnum) // h_bond member functions colvar::h_bond::h_bond(std::string const &conf) - : cvc(conf) +: cvc(conf) { if (cvm::debug()) cvm::log("Initializing h_bond object.\n"); @@ -307,13 +416,24 @@ colvar::h_bond::~h_bond() void colvar::h_bond::calc_value() { - x.real_value = colvar::coordnum::switching_function(r0, en, ed, (*atom_groups[0])[0], (*atom_groups[0])[1]); + int const flags = coordnum::ef_null; + cvm::rvector const r0_vec(0.0); // TODO enable the flag? + x.real_value = + coordnum::switching_function(r0, r0_vec, en, ed, + (*atom_groups[0])[0], + (*atom_groups[0])[1], + NULL, 0.0); } void colvar::h_bond::calc_gradients() { - colvar::coordnum::switching_function(r0, en, ed, (*atom_groups[0])[0], (*atom_groups[0])[1]); + int const flags = coordnum::ef_gradients; + cvm::rvector const r0_vec(0.0); // TODO enable the flag? + coordnum::switching_function(r0, r0_vec, en, ed, + (*atom_groups[0])[0], + (*atom_groups[0])[1], + NULL, 0.0); } @@ -328,7 +448,7 @@ simple_scalar_dist_functions(h_bond) colvar::selfcoordnum::selfcoordnum(std::string const &conf) - : cvc(conf) + : cvc(conf), pairlist(NULL) { function_type = "selfcoordnum"; x.type(colvarvalue::type_scalar); @@ -353,36 +473,115 @@ colvar::selfcoordnum::selfcoordnum(std::string const &conf) if (!is_enabled(f_cvc_pbc_minimum_image)) { cvm::log("Warning: only minimum-image distances are used by this variable.\n"); } + + get_keyval(conf, "tolerance", tolerance, 0.0); + if (tolerance > 0) { + get_keyval(conf, "pairListFrequency", pairlist_freq, 100); + if ( ! (pairlist_freq > 0) ) { + cvm::error("Error: non-positive pairlistfrequency provided.\n", + INPUT_ERROR); + return; + } + pairlist = new bool[(group1->size()-1) * (group1->size()-1)]; + } } colvar::selfcoordnum::selfcoordnum() + : pairlist(NULL) { function_type = "selfcoordnum"; x.type(colvarvalue::type_scalar); } +colvar::selfcoordnum::~selfcoordnum() +{ + if (pairlist != NULL) { + delete [] pairlist; + } +} + + +template int colvar::selfcoordnum::compute_selfcoordnum() +{ + cvm::rvector const r0_vec(0.0); // TODO enable the flag? + + bool const use_pairlist = (pairlist != NULL); + bool const rebuild_pairlist = (pairlist != NULL) && + (cvm::step_relative() % pairlist_freq == 0); + + bool *pairlist_elem = use_pairlist ? pairlist : NULL; + size_t i = 0, j = 0; + size_t const n = group1->size(); + + // Always isotropic (TODO: enable the ellipsoid?) + + if (use_pairlist) { + + if (rebuild_pairlist) { + int const flags = compute_flags | coordnum::ef_use_pairlist | + coordnum::ef_rebuild_pairlist; + for (i = 0; i < n - 1; i++) { + for (j = i + 1; j < n; j++) { + x.real_value += + coordnum::switching_function(r0, r0_vec, en, ed, + (*group1)[i], + (*group1)[j], + &pairlist_elem, + tolerance); + } + } + } else { + int const flags = compute_flags | coordnum::ef_use_pairlist; + for (i = 0; i < n - 1; i++) { + for (j = i + 1; j < n; j++) { + x.real_value += + coordnum::switching_function(r0, r0_vec, en, ed, + (*group1)[i], + (*group1)[j], + &pairlist_elem, + tolerance); + } + } + } + + } else { // if (use_pairlist) { + + int const flags = compute_flags | coordnum::ef_null; + for (i = 0; i < n - 1; i++) { + for (j = i + 1; j < n; j++) { + x.real_value += + coordnum::switching_function(r0, r0_vec, en, ed, + (*group1)[i], + (*group1)[j], + &pairlist_elem, + tolerance); + } + } + } + + return COLVARS_OK; +} + + void colvar::selfcoordnum::calc_value() { x.real_value = 0.0; - for (size_t i = 0; i < group1->size() - 1; i++) { - for (size_t j = i + 1; j < group1->size(); j++) { - x.real_value += colvar::coordnum::switching_function(r0, en, ed, (*group1)[i], (*group1)[j]); - } + if (is_enabled(f_cvc_gradient)) { + compute_selfcoordnum(); + } else { + compute_selfcoordnum(); } } void colvar::selfcoordnum::calc_gradients() { - for (size_t i = 0; i < group1->size() - 1; i++) { - for (size_t j = i + 1; j < group1->size(); j++) { - colvar::coordnum::switching_function(r0, en, ed, (*group1)[i], (*group1)[j]); - } - } + // Gradients are computed by calc_value() if f_cvc_gradients is enabled } + void colvar::selfcoordnum::apply_force(colvarvalue const &force) { if (!group1->noforce) { @@ -394,6 +593,7 @@ void colvar::selfcoordnum::apply_force(colvarvalue const &force) simple_scalar_dist_functions(selfcoordnum) + // groupcoordnum member functions colvar::groupcoordnum::groupcoordnum(std::string const &conf) : distance(conf), b_anisotropic(false) @@ -415,7 +615,7 @@ colvar::groupcoordnum::groupcoordnum(std::string const &conf) if (b_scale) { cvm::error("Error: cannot specify \"scale\" and " - "\"scale3\" at the same time.\n"); + "\"scale3\" at the same time.\n"); return; } b_anisotropic = true; @@ -453,95 +653,56 @@ colvar::groupcoordnum::groupcoordnum() } -template -cvm::real colvar::groupcoordnum::switching_function(cvm::real const &r0, - int const &en, - int const &ed, - cvm::atom &A1, - cvm::atom &A2) -{ - cvm::rvector const diff = cvm::position_distance(A1.pos, A2.pos); - cvm::real const l2 = diff.norm2()/(r0*r0); - - // Assume en and ed are even integers, and avoid sqrt in the following - int const en2 = en/2; - int const ed2 = ed/2; - - cvm::real const xn = cvm::integer_power(l2, en2); - cvm::real const xd = cvm::integer_power(l2, ed2); - cvm::real const func = (1.0-xn)/(1.0-xd); - - if (calculate_gradients) { - cvm::real const dFdl2 = (1.0/(1.0-xd))*(en2*(xn/l2) - func*ed2*(xd/l2))*(-1.0); - cvm::rvector const dl2dx = (2.0/(r0*r0))*diff; - A1.grad += (-1.0)*dFdl2*dl2dx; - A2.grad += dFdl2*dl2dx; - } - - return func; -} - - -#if 0 // AMG: I don't think there's any reason to support anisotropic, - // and I don't have those flags below in calc_value, but - // if I need them, I'll also need to uncomment this method -template -cvm::real colvar::groupcoordnum::switching_function(cvm::rvector const &r0_vec, - int const &en, - int const &ed, - cvm::atom &A1, - cvm::atom &A2) -{ - cvm::rvector const diff = cvm::position_distance(A1.pos, A2.pos); - cvm::rvector const scal_diff(diff.x/r0_vec.x, diff.y/r0_vec.y, diff.z/r0_vec.z); - cvm::real const l2 = scal_diff.norm2(); - - // Assume en and ed are even integers, and avoid sqrt in the following - int const en2 = en/2; - int const ed2 = ed/2; - - cvm::real const xn = cvm::integer_power(l2, en2); - cvm::real const xd = cvm::integer_power(l2, ed2); - cvm::real const func = (1.0-xn)/(1.0-xd); - - if (calculate_gradients) { - cvm::real const dFdl2 = (1.0/(1.0-xd))*(en2*(xn/l2) - func*ed2*(xd/l2))*(-1.0); - cvm::rvector const dl2dx((2.0/(r0_vec.x*r0_vec.x))*diff.x, - (2.0/(r0_vec.y*r0_vec.y))*diff.y, - (2.0/(r0_vec.z*r0_vec.z))*diff.z); - A1.grad += (-1.0)*dFdl2*dl2dx; - A2.grad += dFdl2*dl2dx; - } - return func; -} -#endif - - void colvar::groupcoordnum::calc_value() { + cvm::rvector const r0_vec(0.0); // TODO enable the flag? // create fake atoms to hold the com coordinates cvm::atom group1_com_atom; cvm::atom group2_com_atom; group1_com_atom.pos = group1->center_of_mass(); group2_com_atom.pos = group2->center_of_mass(); - - x.real_value = coordnum::switching_function(r0, en, ed, - group1_com_atom, group2_com_atom); + if (b_anisotropic) { + int const flags = coordnum::ef_anisotropic; + x.real_value = coordnum::switching_function(r0, r0_vec, en, ed, + group1_com_atom, + group2_com_atom, + NULL, 0.0); + } else { + int const flags = coordnum::ef_null; + x.real_value = coordnum::switching_function(r0, r0_vec, en, ed, + group1_com_atom, + group2_com_atom, + NULL, 0.0); + } } void colvar::groupcoordnum::calc_gradients() { + cvm::rvector const r0_vec(0.0); // TODO enable the flag? + cvm::atom group1_com_atom; cvm::atom group2_com_atom; group1_com_atom.pos = group1->center_of_mass(); group2_com_atom.pos = group2->center_of_mass(); - coordnum::switching_function(r0, en, ed, group1_com_atom, group2_com_atom); + if (b_anisotropic) { + int const flags = coordnum::ef_gradients | coordnum::ef_anisotropic; + coordnum::switching_function(r0, r0_vec, en, ed, + group1_com_atom, + group2_com_atom, + NULL, 0.0); + } else { + int const flags = coordnum::ef_gradients; + coordnum::switching_function(r0, r0_vec, en, ed, + group1_com_atom, + group2_com_atom, + NULL, 0.0); + } + group1->set_weighted_gradient(group1_com_atom.grad); group2->set_weighted_gradient(group2_com_atom.grad); - } diff --git a/lib/colvars/colvarcomp_distances.cpp b/lib/colvars/colvarcomp_distances.cpp index 57b2a9a625..a2b1a5cd23 100644 --- a/lib/colvars/colvarcomp_distances.cpp +++ b/lib/colvars/colvarcomp_distances.cpp @@ -939,7 +939,7 @@ colvar::rmsd::rmsd(std::string const &conf) bool b_Jacobian_derivative = true; if (atoms->fitting_group != NULL && b_Jacobian_derivative) { - cvm::log("The option \"refPositionsGroup\" (alternative group for fitting) was enabled: " + cvm::log("The option \"fittingGroup\" (alternative group for fitting) was enabled: " "Jacobian derivatives of the RMSD will not be calculated.\n"); b_Jacobian_derivative = false; } diff --git a/lib/colvars/colvarmodule.cpp b/lib/colvars/colvarmodule.cpp index dc6242c5bc..87b08b1ef8 100644 --- a/lib/colvars/colvarmodule.cpp +++ b/lib/colvars/colvarmodule.cpp @@ -139,7 +139,7 @@ int colvarmodule::read_config_file(char const *config_filename) // read the config file into a string std::string conf = ""; std::string line; - while (colvarparse::getline_nocomments(config_s, line)) { + while (parse->read_config_line(config_s, line)) { // Delete lines that contain only white space after removing comments if (line.find_first_not_of(colvarparse::white_space) != std::string::npos) conf.append(line+"\n"); @@ -159,11 +159,12 @@ int colvarmodule::read_config_string(std::string const &config_str) // strip the comments away std::string conf = ""; std::string line; - while (colvarparse::getline_nocomments(config_s, line)) { + while (parse->read_config_line(config_s, line)) { // Delete lines that contain only white space after removing comments if (line.find_first_not_of(colvarparse::white_space) != std::string::npos) conf.append(line+"\n"); } + return parse_config(conf); } @@ -191,6 +192,12 @@ int colvarmodule::parse_config(std::string &conf) { extra_conf.clear(); + // Check that the input has matching braces + if (colvarparse::check_braces(conf, 0) != COLVARS_OK) { + return cvm::error("Error: unmatched curly braces in configuration.\n", + INPUT_ERROR); + } + // Parse global options if (catch_input_errors(parse_global_params(conf))) { return get_error(); @@ -235,6 +242,12 @@ int colvarmodule::parse_config(std::string &conf) } +std::string const & colvarmodule::get_config() const +{ + return parse->get_config(); +} + + int colvarmodule::append_new_config(std::string const &new_conf) { extra_conf += new_conf; @@ -246,9 +259,13 @@ int colvarmodule::parse_global_params(std::string const &conf) { colvarmodule *cvm = cvm::main(); - std::string index_file_name; - if (parse->get_keyval(conf, "indexFile", index_file_name)) { - cvm->read_index_file(index_file_name.c_str()); + { + std::string index_file_name; + size_t pos = 0; + while (parse->key_lookup(conf, "indexFile", &index_file_name, &pos)) { + cvm->read_index_file(index_file_name.c_str()); + index_file_name.clear(); + } } if (parse->get_keyval(conf, "smp", proxy->b_smp_active, proxy->b_smp_active)) { @@ -1073,10 +1090,10 @@ colvarmodule::~colvarmodule() int colvarmodule::reset() { - parse->init(); - cvm::log("Resetting the Collective Variables module.\n"); + parse->init(); + // Iterate backwards because we are deleting the elements as we go for (std::vector::reverse_iterator bi = biases.rbegin(); bi != biases.rend(); diff --git a/lib/colvars/colvarmodule.h b/lib/colvars/colvarmodule.h index f3d99a2b23..3d93798e0a 100644 --- a/lib/colvars/colvarmodule.h +++ b/lib/colvars/colvarmodule.h @@ -131,7 +131,7 @@ public: /// Module-wide error state /// see constants at the top of this file -protected: +private: static int errorCode; @@ -274,6 +274,9 @@ public: /// \brief Parse a "clean" config string (no comments) int parse_config(std::string &conf); + /// Get the configuration string read so far (includes comments) + std::string const & get_config() const; + // Parse functions (setup internal data based on a string) /// Allow reading from Windows text files using using std::getline @@ -296,6 +299,9 @@ public: private: + /// Configuration string read so far by the module (includes comments) + std::string config_string; + /// Auto-generated configuration during parsing (e.g. to implement /// back-compatibility) std::string extra_conf; diff --git a/lib/colvars/colvarparse.cpp b/lib/colvars/colvarparse.cpp index 43c8c69c04..d8b3a359cd 100644 --- a/lib/colvars/colvarparse.cpp +++ b/lib/colvars/colvarparse.cpp @@ -43,9 +43,10 @@ template bool colvarparse::_get_keyval_scalar_(std::string const } } while (b_found); - if (found_count > 1) - cvm::log("Warning: found more than one instance of \""+ - std::string(key)+"\".\n"); + if (found_count > 1) { + cvm::error("Error: found more than one instance of \""+ + std::string(key)+"\".\n", INPUT_ERROR); + } if (data.size()) { std::istringstream is(data); @@ -98,9 +99,10 @@ bool colvarparse::_get_keyval_scalar_string_(std::string const &conf, } } while (b_found); - if (found_count > 1) - cvm::log("Warning: found more than one instance of \""+ - std::string(key)+"\".\n"); + if (found_count > 1) { + cvm::error("Error: found more than one instance of \""+ + std::string(key)+"\".\n", INPUT_ERROR); + } if (data.size()) { std::istringstream is(data); @@ -162,9 +164,10 @@ template bool colvarparse::_get_keyval_vector_(std::string const } } while (b_found); - if (found_count > 1) - cvm::log("Warning: found more than one instance of \""+ - std::string(key)+"\".\n"); + if (found_count > 1) { + cvm::error("Error: found more than one instance of \""+ + std::string(key)+"\".\n", INPUT_ERROR); + } if (data.size()) { std::istringstream is(data); @@ -319,9 +322,10 @@ bool colvarparse::get_keyval(std::string const &conf, } } while (b_found); - if (found_count > 1) - cvm::log("Warning: found more than one instance of \""+ - std::string(key)+"\".\n"); + if (found_count > 1) { + cvm::error("Error: found more than one instance of \""+ + std::string(key)+"\".\n", INPUT_ERROR); + } if (data.size()) { if ( (data == std::string("on")) || @@ -535,6 +539,19 @@ int colvarparse::check_keywords(std::string &conf, char const *key) } +std::istream & colvarparse::read_config_line(std::istream &is, + std::string &line) +{ + cvm::getline(is, line); + config_string += line+'\n'; + size_t const comment = line.find('#'); + if (comment != std::string::npos) { + line.erase(comment); + } + return is; +} + + std::istream & colvarparse::getline_nocomments(std::istream &is, std::string &line) { @@ -607,7 +624,7 @@ bool colvarparse::key_lookup(std::string const &conf, } // check that there are matching braces between here and the end of conf - bool const b_not_within_block = brace_check(conf, pos); + bool const b_not_within_block = (check_braces(conf, pos) == COLVARS_OK); bool const b_isolated = (b_isolated_left && b_isolated_right && b_not_within_block); @@ -781,19 +798,15 @@ std::istream & operator>> (std::istream &is, colvarparse::read_block const &rb) } -bool colvarparse::brace_check(std::string const &conf, +int colvarparse::check_braces(std::string const &conf, size_t const start_pos) { - size_t brace_count = 0; + int brace_count = 0; size_t brace = start_pos; - while ( (brace = conf.find_first_of("{}", brace)) != std::string::npos) { + while ((brace = conf.find_first_of("{}", brace)) != std::string::npos) { if (conf[brace] == '{') brace_count++; if (conf[brace] == '}') brace_count--; brace++; } - - if (brace_count != 0) - return false; - else - return true; + return (brace_count != 0) ? INPUT_ERROR : COLVARS_OK; } diff --git a/lib/colvars/colvarparse.h b/lib/colvars/colvarparse.h index 9389bc49da..28ad3c052b 100644 --- a/lib/colvars/colvarparse.h +++ b/lib/colvars/colvarparse.h @@ -24,7 +24,7 @@ /// need to parse input inherit from this class colvarparse { -private: +protected: /// \brief List of legal keywords for this object: this is updated /// by each call to colvarparse::get_keyval() or @@ -47,7 +47,7 @@ private: /// \brief Remove all the values from the config string void strip_values(std::string &conf); - /// \brief Configuration string of the object + /// \brief Configuration string of the object (includes comments) std::string config_string; public: @@ -72,7 +72,7 @@ public: } /// Set a new config string for this object - inline void init(const std::string& conf) + inline void init(std::string const &conf) { if (! config_string.size()) { init(); @@ -80,7 +80,8 @@ public: } } - inline const std::string& get_config() + /// Get the configuration string (includes comments) + inline std::string const & get_config() const { return config_string; } @@ -284,14 +285,19 @@ public: std::string *data = NULL, size_t *save_pos = NULL); + /// \brief Reads a configuration line, adds it to config_string, and returns + /// the stream \param is Input stream \param s String that will hold the + /// configuration line, with comments stripped + std::istream & read_config_line(std::istream &is, std::string &line); + /// \brief Works as std::getline() but also removes everything /// between a comment character and the following newline - static std::istream & getline_nocomments(std::istream &is, - std::string &s); + static std::istream & getline_nocomments(std::istream &is, std::string &s); - /// Check if the content of the file has matching braces - bool brace_check(std::string const &conf, - size_t const start_pos = 0); + /// \brief Check if the content of a config string has matching braces + /// \param conf The configuration string \param start_pos Start the count + /// from this position + static int check_braces(std::string const &conf, size_t const start_pos); }; diff --git a/lib/colvars/colvarproxy.cpp b/lib/colvars/colvarproxy.cpp index 86338dfd1b..da9257eee2 100644 --- a/lib/colvars/colvarproxy.cpp +++ b/lib/colvars/colvarproxy.cpp @@ -289,13 +289,23 @@ colvarproxy_smp::colvarproxy_smp() omp_lock_state = NULL; #if defined(_OPENMP) if (smp_thread_id() == 0) { + omp_lock_state = reinterpret_cast(new omp_lock_t); omp_init_lock(reinterpret_cast(omp_lock_state)); } #endif } -colvarproxy_smp::~colvarproxy_smp() {} +colvarproxy_smp::~colvarproxy_smp() +{ +#if defined(_OPENMP) + if (smp_thread_id() == 0) { + if (omp_lock_state) { + delete reinterpret_cast(omp_lock_state); + } + } +#endif +} int colvarproxy_smp::smp_enabled() @@ -499,6 +509,14 @@ char const *colvarproxy_script::script_obj_to_str(unsigned char *obj) } +std::vector colvarproxy_script::script_obj_to_str_vector(unsigned char *obj) +{ + cvm::error("Error: trying to print a script object without a scripting " + "language interface.\n", BUG_ERROR); + return std::vector(); +} + + int colvarproxy_script::run_force_callback() { return COLVARS_NOT_IMPLEMENTED; diff --git a/lib/colvars/colvarproxy.h b/lib/colvars/colvarproxy.h index 845f93c9bc..3ff5f3c697 100644 --- a/lib/colvars/colvarproxy.h +++ b/lib/colvars/colvarproxy.h @@ -461,6 +461,9 @@ public: /// Convert a script object (Tcl or Python call argument) to a C string virtual char const *script_obj_to_str(unsigned char *obj); + /// Convert a script object (Tcl or Python call argument) to a vector of strings + virtual std::vector script_obj_to_str_vector(unsigned char *obj); + /// Pointer to the scripting interface object /// (does not need to be allocated in a new interface) colvarscript *script; diff --git a/lib/colvars/colvars_version.h b/lib/colvars/colvars_version.h index 68f5cd13ab..a37d264a20 100644 --- a/lib/colvars/colvars_version.h +++ b/lib/colvars/colvars_version.h @@ -1,5 +1,5 @@ #ifndef COLVARS_VERSION -#define COLVARS_VERSION "2018-04-29" +#define COLVARS_VERSION "2018-10-16" // This file is part of the Collective Variables module (Colvars). // The original version of Colvars and its updates are located at: // https://github.com/colvars/colvars diff --git a/lib/colvars/colvarscript.cpp b/lib/colvars/colvarscript.cpp index a55e4c65d9..c9fe0497a9 100644 --- a/lib/colvars/colvarscript.cpp +++ b/lib/colvars/colvarscript.cpp @@ -82,6 +82,14 @@ int colvarscript::run(int objc, unsigned char *const objv[]) int error_code = COLVARS_OK; + // If command is found in map, execute it + std::string const cmd_key("cv_"+cmd); + if (comm_str_map.count(cmd_key) > 0) { + error_code |= (*(comm_fns[comm_str_map[cmd_key]]))( + reinterpret_cast(this), objc, objv); + return error_code; + } + if (cmd == "colvar") { if (objc < 3) { result = "Missing parameters\n" + help_string(); @@ -295,11 +303,12 @@ int colvarscript::proc_colvar(colvar *cv, int objc, unsigned char *const objv[]) } if (subcmd == "delete") { - size_t i; - for (i = 0; i < cv->biases.size(); i++) { + while (cv->biases.size() > 0) { + size_t i = cv->biases.size()-1; + cvm::log("Warning: before deleting colvar " + cv->name + + ", deleting parent bias " + cv->biases[i]->name); delete cv->biases[i]; } - cv->biases.clear(); // colvar destructor is tasked with the cleanup delete cv; // TODO this could be done by the destructors @@ -373,6 +382,23 @@ int colvarscript::proc_colvar(colvar *cv, int objc, unsigned char *const objv[]) return COLVARS_OK; } + if (subcmd == "modifycvcs") { + if (objc < 4) { + result = "cvcflags: missing parameter: vector of strings"; + return COLVARSCRIPT_ERROR; + } + std::vector const confs(proxy->script_obj_to_str_vector(objv[3])); + cvm::increase_depth(); + int res = cv->update_cvc_config(confs); + cvm::decrease_depth(); + if (res != COLVARS_OK) { + result = "Error setting CVC flags"; + return COLVARSCRIPT_ERROR; + } + result = "0"; + return COLVARS_OK; + } + if ((subcmd == "get") || (subcmd == "set") || (subcmd == "state")) { return proc_features(cv, objc, objv); } @@ -547,6 +573,8 @@ std::string colvarscript::help_string() const Managing the Colvars module:\n\ configfile -- read configuration from a file\n\ config -- read configuration from the given string\n\ + getconfig -- get the module's configuration string\n\ + resetindexgroups -- clear the index groups loaded so far\n\ reset -- delete all internal configuration\n\ delete -- delete this Colvars module instance\n\ version -- return version of Colvars code\n\ @@ -579,6 +607,7 @@ Accessing collective variables:\n\ colvar gettotalforce -- return total force of colvar \n\ colvar getconfig -- return config string of colvar \n\ colvar cvcflags -- enable or disable cvcs according to 0/1 flags\n\ + colvar modifycvcs -- pass new config strings to each CVC\n\ colvar get -- get the value of the colvar feature \n\ colvar set -- set the value of the colvar feature \n\ \n\ diff --git a/lib/colvars/colvarscript.h b/lib/colvars/colvarscript.h index 39cd089340..313dbd661b 100644 --- a/lib/colvars/colvarscript.h +++ b/lib/colvars/colvarscript.h @@ -71,8 +71,10 @@ public: cv_help, cv_version, cv_config, + cv_getconfig, cv_configfile, cv_reset, + cv_resetindexgroups, cv_delete, cv_list, cv_list_biases, @@ -254,6 +256,23 @@ extern "C" { return COLVARSCRIPT_ERROR; ) + CVSCRIPT(cv_getconfig, + "Get the module's configuration string read so far", + 0, 0, + { }, + script->set_str_result(cvm::main()->get_config()); + return COLVARS_OK; + ) + + CVSCRIPT(cv_resetindexgroups, + "Clear the index groups loaded so far, allowing to replace them", + 0, 0, + { }, + cvm::main()->index_group_names.clear(); + cvm::main()->index_groups.clear(); + return COLVARS_OK; + ) + CVSCRIPT(cv_addenergy, "Add an energy to the MD engine", 1, 1, diff --git a/lib/colvars/colvarvalue.cpp b/lib/colvars/colvarvalue.cpp index 312d101603..86b99ed3d6 100644 --- a/lib/colvars/colvarvalue.cpp +++ b/lib/colvars/colvarvalue.cpp @@ -379,6 +379,40 @@ void colvarvalue::set_random() } +void colvarvalue::set_ones(cvm::real assigned_value) +{ + size_t ic; + switch (this->type()) { + case colvarvalue::type_scalar: + this->real_value = assigned_value; + break; + case colvarvalue::type_3vector: + case colvarvalue::type_unit3vector: + case colvarvalue::type_unit3vectorderiv: + this->rvector_value.x = assigned_value; + this->rvector_value.y = assigned_value; + this->rvector_value.z = assigned_value; + break; + case colvarvalue::type_quaternion: + case colvarvalue::type_quaternionderiv: + this->quaternion_value.q0 = assigned_value; + this->quaternion_value.q1 = assigned_value; + this->quaternion_value.q2 = assigned_value; + this->quaternion_value.q3 = assigned_value; + break; + case colvarvalue::type_vector: + for (ic = 0; ic < this->vector1d_value.size(); ic++) { + this->vector1d_value[ic] = assigned_value; + } + break; + case colvarvalue::type_notset: + default: + undef_op(); + break; + } +} + + void colvarvalue::undef_op() const { cvm::error("Error: Undefined operation on a colvar of type \""+ diff --git a/lib/colvars/colvarvalue.h b/lib/colvars/colvarvalue.h index 41759e92b0..25255e2f7c 100644 --- a/lib/colvars/colvarvalue.h +++ b/lib/colvars/colvarvalue.h @@ -187,6 +187,12 @@ public: return std::sqrt(this->norm2()); } + /// Sum of the components of this colvarvalue (if more than one dimension) + cvm::real sum() const; + + /// Return a colvarvalue object of the same type and all components set to 1 + colvarvalue ones() const; + /// Square distance between this \link colvarvalue \endlink and another cvm::real dist2(colvarvalue const &x2) const; @@ -272,17 +278,21 @@ public: /// Get a single colvarvalue out of elements of the vector colvarvalue const get_elem(int const i_begin, int const i_end, Type const vt) const; + /// Get a single colvarvalue out of elements of the vector + colvarvalue const get_elem(int const icv) const; + + /// Set elements of the vector from a single colvarvalue (uses the rank of x + /// to compute the length) + void set_elem(int const icv, colvarvalue const &x); + /// Set elements of the vector from a single colvarvalue void set_elem(int const i_begin, int const i_end, colvarvalue const &x); /// Make each element a random number in N(0,1) void set_random(); - /// Get a single colvarvalue out of elements of the vector - colvarvalue const get_elem(int const icv) const; - - /// Set elements of the vector from a single colvarvalue - void set_elem(int const icv, colvarvalue const &x); + /// Make each element equal to the given argument + void set_ones(cvm::real assigned_value = 1.0); /// Get a scalar number out of an element of the vector cvm::real operator [] (int const i) const; @@ -683,6 +693,29 @@ inline cvm::real colvarvalue::norm2() const } +inline cvm::real colvarvalue::sum() const +{ + switch (value_type) { + case colvarvalue::type_scalar: + return (this->real_value); + case colvarvalue::type_3vector: + case colvarvalue::type_unit3vector: + case colvarvalue::type_unit3vectorderiv: + return (this->rvector_value).x + (this->rvector_value).y + + (this->rvector_value).z; + case colvarvalue::type_quaternion: + case colvarvalue::type_quaternionderiv: + return (this->quaternion_value).q0 + (this->quaternion_value).q1 + + (this->quaternion_value).q2 + (this->quaternion_value).q3; + case colvarvalue::type_vector: + return (this->vector1d_value).sum(); + case colvarvalue::type_notset: + default: + return 0.0; + } +} + + inline cvm::real colvarvalue::dist2(colvarvalue const &x2) const { colvarvalue::check_types(*this, x2); diff --git a/src/USER-COLVARS/colvarproxy_lammps_version.h b/src/USER-COLVARS/colvarproxy_lammps_version.h index 0d451212b2..edd6778c64 100644 --- a/src/USER-COLVARS/colvarproxy_lammps_version.h +++ b/src/USER-COLVARS/colvarproxy_lammps_version.h @@ -1,5 +1,5 @@ #ifndef COLVARPROXY_VERSION -#define COLVARPROXY_VERSION "2018-04-29" +#define COLVARPROXY_VERSION "2018-08-29" // This file is part of the Collective Variables module (Colvars). // The original version of Colvars and its updates are located at: // https://github.com/colvars/colvars From ea9746f26d1da69aa23468f0165561ec7aee8502 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Nov 2018 21:08:32 -0400 Subject: [PATCH 48/72] insert fix plumed docs into manual generation --- doc/src/fixes.txt | 1 + doc/src/lammps.book | 1 + 2 files changed, 2 insertions(+) diff --git a/doc/src/fixes.txt b/doc/src/fixes.txt index 66f6633124..601d8208fe 100644 --- a/doc/src/fixes.txt +++ b/doc/src/fixes.txt @@ -117,6 +117,7 @@ Fixes :h1 fix_phonon fix_pimd fix_planeforce + fix_plumed fix_poems fix_pour fix_precession_spin diff --git a/doc/src/lammps.book b/doc/src/lammps.book index f739712f08..9c97d403d4 100644 --- a/doc/src/lammps.book +++ b/doc/src/lammps.book @@ -337,6 +337,7 @@ fix_orient.html fix_phonon.html fix_pimd.html fix_planeforce.html +fix_plumed.html fix_poems.html fix_pour.html fix_precession_spin.html From b7e507a2585fe8e42d203c503e106296d5cee650 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Nov 2018 21:08:45 -0400 Subject: [PATCH 49/72] fix typo and reformat --- doc/src/fix_plumed.txt | 107 +++++++++++++++++++++++------------------ 1 file changed, 60 insertions(+), 47 deletions(-) diff --git a/doc/src/fix_plumed.txt b/doc/src/fix_plumed.txt index d9ee6dce39..d5fbcd88ef 100644 --- a/doc/src/fix_plumed.txt +++ b/doc/src/fix_plumed.txt @@ -12,82 +12,95 @@ fix plumed command :h3 fix ID group-ID plumed keyword value ... :pre -ID, group-ID are documented in "fix"_fix.html command :ulb,l -plumed = style name of this fix command :1 -keyword = {plumedfile} or {outfile} :1 +ID, group-ID are documented in "fix"_fix.html command :ulb,l +plumed = style name of this fix command :l +keyword = {plumedfile} or {outfile} :l {plumedfile} arg = name of PLUMED input file to use (default: NULL) - {outfile} arg = name of file on which to write the PLUMED log (default: NULL) -:ule + {outfile} arg = name of file on which to write the PLUMED log (default: NULL) :pre +:ule [Examples:] -fix pl all plumed all plumed plumedfile plumed.dat outfile p.log +fix pl all plumed all plumed plumedfile plumed.dat outfile p.log [Description:] -This fix instructs LAMMPS to call the PLUMED library, which allows one -to perform various forms of trajectory analysis on the fly and to also use -methods such as umbrella sampling and metadynamics to enhance the sampling of -phase space. +This fix instructs LAMMPS to call the PLUMED library, which allows one +to perform various forms of trajectory analysis on the fly and to also +use methods such as umbrella sampling and metadynamics to enhance the +sampling of phase space. -The documentation included here only describes the fix plumed command. This command -is LAMMPS specific whereas most of the functionality implemented in PLUMED will work with a -range of MD codes and also when PLUMED is used as a stand alone code. The full documentation -for PLUMED is available at "this website"_http://www.plumed.org/documentation +The documentation included here only describes the fix plumed command. +This command is LAMMPS specific whereas most of the functionality +implemented in PLUMED will work with a range of MD codes and also when +PLUMED is used as a stand alone code. The full documentation for PLUMED +is available at "this website"_http://www.plumed.org/documentation -The PLUMED library is developed at "https://github.com/plumed/plumed2"_https://github.com/plumed/plumed2 -A detailed discussion of the code can be found in "(PLUMED)"_#PLUMED. +The PLUMED library is developed at +"https://github.com/plumed/plumed2"_https://github.com/plumed/plumed2 A +detailed discussion of the code can be found in "(PLUMED)"_#PLUMED. There are some example scripts for using this package with LAMMPS in the examples/USER/plumed directory. :line -The command to call PLUMED above is reasonably self explanatory. Within the input file -for lammps the user is required to specify the input file for PLUMED and a file on which -to output the PLUMED log. The user must specify both of these arguments every time -PLUMED is to be used. Furthermore, the fix plumed command should appear in the LAMMPS input -file after the relevant input paramters (e.g. the timestep) have been set. +The command to call PLUMED above is reasonably self explanatory. Within +the input file for lammps the user is required to specify the input file +for PLUMED and a file on which to output the PLUMED log. The user must +specify both of these arguments every time PLUMED is to be used. +Furthermore, the fix plumed command should appear in the LAMMPS input +file after the relevant input paramters (e.g. the timestep) have been +set. -The {group-ID} entry is ignored. LAMMPS will always pass all the atoms to PLUMED -and there can only be one instance of the plumed fix at a time. The plumed fix communicates -the minimum amount of information required and the PLUMED supports multiple, completely -independent collective variables, multiple independent biases and multiple independent forms of analysis. -There is thus really no restriction in functionality by only allowing only one plumed fix in the LAMMPS input. +The {group-ID} entry is ignored. LAMMPS will always pass all the atoms +to PLUMED and there can only be one instance of the plumed fix at a +time. The plumed fix communicates the minimum amount of information +required and the PLUMED supports multiple, completely independent +collective variables, multiple independent biases and multiple +independent forms of analysis. There is thus really no restriction in +functionality by only allowing only one plumed fix in the LAMMPS input. -The {plumedfile} keyword allows the user to specify the name of the PLUMED input file. -Instructions as to what should be included in a plumed input file can be found in the -"documentation for PLUMED"_http://www.plumed.org/documentation. +The {plumedfile} keyword allows the user to specify the name of the +PLUMED input file. Instructions as to what should be included in a +plumed input file can be found in the "documentation for +PLUMED"_http://www.plumed.org/documentation. -The {outfile} keyword allows the user to specify the name of a file on which to output -the PLUMED log. This log file normally just parots the information that is contained in the input -file. The names of the files on which the results from the various analyses that have been performed -using PLUMED will be specified by the user in the PLUMED input file. +The {outfile} keyword allows the user to specify the name of a file on +which to output the PLUMED log. This log file normally just parots the +information that is contained in the input file. The names of the files +on which the results from the various analyses that have been performed +using PLUMED will be specified by the user in the PLUMED input file. [Restart, fix_modify, output, run start/stop, minimize info:] -When performing a restart of a calculation that involves PLUMED you must include a RESTART command -in the PLUMED input file as detailed in the "PLUMED documentation"_http://www.plumed.org/documentation. When the restart -command is found in the PLUMED input PLUMED will append to the files that were generated in the run -that was performed previously. Furthermore, any history dependent bias potentials that were accumulated in -previous calculations will be read in when the restart command is included in the PLUMED input. +When performing a restart of a calculation that involves PLUMED you must +include a RESTART command in the PLUMED input file as detailed in the +"PLUMED documentation"_http://www.plumed.org/documentation. When the +restart command is found in the PLUMED input PLUMED will append to the +files that were generated in the run that was performed previously. +Furthermore, any history dependent bias potentials that were accumulated +in previous calculations will be read in when the restart command is +included in the PLUMED input. -The "fix_modify"_fix_modify.html {energy} option is not supported by this fix. +The "fix_modify"_fix_modify.html {energy} option is not supported by +this fix. -Nothing is computed by this fix that can be accessed by any of the +Nothing is computed by this fix that can be accessed by any of the "output commands"_Howto_output.html within LAMMPS. All the quantities -of interest can be output by commands that are native to PLUMED, however. +of interest can be output by commands that are native to PLUMED, +however. [Restrictions:] This fix is part of the USER-PLUMED package. It is only enabled if -LAMMPS was built with that package. See the "Build +LAMMPS was built with that package. See the "Build package"_Build_package.html doc page for more info. There can only be one plumed fix active at a time. Since the interface -communicates only the minimum amount of information and since the PLUMED module -itself can handle an arbitrary number of analysis and biasing methods, this is -not a limitation of functionality. +communicates only the minimum amount of information and since the PLUMED +module itself can handle an arbitrary number of analysis and biasing +methods, this is not a limitation of functionality. [Related commands:] @@ -96,9 +109,9 @@ not a limitation of functionality. [Default:] -The default options are plumedfile = NULL and outfile = NULL +The default options are plumedfile = NULL and outfile = NULL :line :link(PLUMED) -[(PLUMED)] G.A. Tribello, M. Bonomi, D. Branduardi, C. Camilloni and G. Bussi, Comp. Phys. Comm 185, 604 (2014) DOI:https://doi.org/10.1016/j.cpc.2013.09.018 +[(PLUMED)] G.A. Tribello, M. Bonomi, D. Branduardi, C. Camilloni and G. Bussi, Comp. Phys. Comm 185, 604 (2014) From 30518a993bfe6a402a232ff090c793bf4e8fd847 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Nov 2018 21:14:04 -0400 Subject: [PATCH 50/72] add LAMMPS header --- src/USER-PLUMED/fix_plumed.cpp | 16 ++++++++++++++++ src/USER-PLUMED/fix_plumed.h | 12 ++++++++++++ 2 files changed, 28 insertions(+) diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp index 7c05a02335..b326940d94 100644 --- a/src/USER-PLUMED/fix_plumed.cpp +++ b/src/USER-PLUMED/fix_plumed.cpp @@ -1,3 +1,19 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Gareth Tribello (Queens U, Belfast) +------------------------------------------------------------------------- */ #include #include diff --git a/src/USER-PLUMED/fix_plumed.h b/src/USER-PLUMED/fix_plumed.h index d4bc037024..55671f7c9b 100644 --- a/src/USER-PLUMED/fix_plumed.h +++ b/src/USER-PLUMED/fix_plumed.h @@ -1,3 +1,15 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ #ifdef FIX_CLASS From d185b34b191c629c41ad63f6d6af741a67f1eb34 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Nov 2018 21:19:53 -0400 Subject: [PATCH 51/72] reformat to closer match LAMMPS programming style --- src/USER-PLUMED/fix_plumed.h | 35 +++++++++++++---------------------- 1 file changed, 13 insertions(+), 22 deletions(-) diff --git a/src/USER-PLUMED/fix_plumed.h b/src/USER-PLUMED/fix_plumed.h index 55671f7c9b..bc1d5af034 100644 --- a/src/USER-PLUMED/fix_plumed.h +++ b/src/USER-PLUMED/fix_plumed.h @@ -43,28 +43,19 @@ class FixPlumed : public Fix { double compute_scalar(); private: -// pointer to plumed object: - PLMD::Plumed *p; -// number of atoms local to this process: - int nlocal; -// array of atom indexes local to this process: - int *gatindex; -// array of masses for local atoms: - double *masses; -// array of charges for local atoms: - double *charges; -// this is something to enable respa - int nlevels_respa; -// output bias potential - double bias; -// Compute for the energy - class Compute *c_pe; -// Compute for the pressure - class Compute *c_press; -// Flag to trigger calculation of the energy and virial - int plumedNeedsEnergy; -// ID for potential energy and pressure compute - char *id_pe, *id_press; + + PLMD::Plumed *p; // pointer to plumed object + int nlocal; // number of atoms local to this process + int *gatindex; // array of atom indexes local to this process + double *masses; // array of masses for local atoms + double *charges; // array of charges for local atoms + int nlevels_respa; // this is something to enable respa + double bias; // output bias potential + class Compute *c_pe; // Compute for the energy + class Compute *c_press; // Compute for the pressure + int plumedNeedsEnergy; // Flag to trigger calculation of the + // energy and virial + char *id_pe, *id_press; // ID for potential energy and pressure compute }; }; From df3390e224074b18ffe95f9623aef1f1c5be3261 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Nov 2018 21:33:30 -0400 Subject: [PATCH 52/72] update formatting to closer match LAMMPS' programming style --- src/USER-PLUMED/fix_plumed.cpp | 189 ++++++++++++++++++--------------- 1 file changed, 103 insertions(+), 86 deletions(-) diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp index b326940d94..feb12716b8 100644 --- a/src/USER-PLUMED/fix_plumed.cpp +++ b/src/USER-PLUMED/fix_plumed.cpp @@ -55,6 +55,8 @@ #include "plumed/wrapper/Plumed.h" +/* -------------------------------------------------------------------- */ + using namespace LAMMPS_NS; using namespace FixConst; @@ -62,76 +64,88 @@ using namespace FixConst; FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), - p(NULL), - nlocal(0), - gatindex(NULL), - masses(NULL), - charges(NULL), - id_pe(NULL), - id_press(NULL) + p(NULL), nlocal(0), gatindex(NULL), masses(NULL), charges(NULL), + id_pe(NULL), id_press(NULL) { -// Not sure this is really necessary: - if (!atom->tag_enable) error->all(FLERR,"fix plumed requires atom tags"); -// Initialize plumed: - p=new PLMD::Plumed; -// Check API version - int api_version; p->cmd("getApiVersion",&api_version); - if( api_version>6 ) error->all(FLERR,"invalid api version for PLUMED"); -// If the -partition option is activated then enable inter-partition communication + if (!atom->tag_enable) + error->all(FLERR,"Fix plumed requires atom tags"); + + if (igroup != 0 && comm->me == 0) + error->warning(FLERR,"Fix group for fix plumed is not 'all'. " + "Group will be ignored."); + + + p=new PLMD::Plumed; + + // Check API version + + int api_version; + p->cmd("getApiVersion",&api_version); + if (api_version > 6) + error->all(FLERR,"Incompatible API version for PLUMED in fix plumed"); + + // If the -partition option is activated then enable + // inter-partition communication + if (universe->existflag == 1) { - int me; - MPI_Comm inter_comm; - MPI_Comm_rank(world,&me); - // Change MPI_COMM_WORLD to universe->uworld which seems more appropriate - MPI_Comm_split(universe->uworld,me,0,&inter_comm); - p->cmd("GREX setMPIIntracomm",&world); - if (me == 0) { - // The inter-partition communicator is only defined for the root in - // each partition (a.k.a. world). This is due to the way in which - // it is defined inside plumed. - p->cmd("GREX setMPIIntercomm",&inter_comm); - } - p->cmd("GREX init",NULL); + int me; + MPI_Comm inter_comm; + MPI_Comm_rank(world,&me); + + // Change MPI_COMM_WORLD to universe->uworld which seems more appropriate + + MPI_Comm_split(universe->uworld,me,0,&inter_comm); + p->cmd("GREX setMPIIntracomm",&world); + if (me == 0) { + // The inter-partition communicator is only defined for the root in + // each partition (a.k.a. world). This is due to the way in which + // it is defined inside plumed. + p->cmd("GREX setMPIIntercomm",&inter_comm); + } + p->cmd("GREX init",NULL); } + // The general communicator is independent of the existence of partitions, - // if there are partitions, world is defined within each partition, - // whereas if partitions are not defined then world is equal to MPI_COMM_WORLD. + // if there are partitions, world is defined within each partition, + // whereas if partitions are not defined then world is equal to + // MPI_COMM_WORLD. + p->cmd("setMPIComm",&world); -// Set up units -// LAMMPS units wrt kj/mol - nm - ps -// Set up units + // Set up units + // LAMMPS units wrt kj/mol - nm - ps + // Set up units - if (force->boltz == 1.0){ -// LAMMPS units lj + if (force->boltz == 1.0) { + // LAMMPS units lj p->cmd("setNaturalUnits"); } else { double energyUnits=1.0; double lengthUnits=1.0; double timeUnits=1.0; - if (force->boltz == 0.0019872067){ -// LAMMPS units real :: kcal/mol; angstrom; fs + if (force->boltz == 0.0019872067) { + // LAMMPS units real :: kcal/mol; angstrom; fs energyUnits=4.184; lengthUnits=0.1; timeUnits=0.001; - } else if (force->boltz == 8.617343e-5){ -// LAMMPS units metal :: eV; angstrom; ps + } else if (force->boltz == 8.617343e-5) { + // LAMMPS units metal :: eV; angstrom; ps energyUnits=96.48530749925792; lengthUnits=0.1; timeUnits=1.0; - } else if (force->boltz == 1.3806504e-23){ -// LAMMPS units si :: Joule, m; s + } else if (force->boltz == 1.3806504e-23) { + // LAMMPS units si :: Joule, m; s energyUnits=0.001; lengthUnits=1.e-9; timeUnits=1.e-12; - } else if (force->boltz == 1.3806504e-16){ -// LAMMPS units cgs :: erg; cms;, s + } else if (force->boltz == 1.3806504e-16) { + // LAMMPS units cgs :: erg; cms;, s energyUnits=6.0221418e13; lengthUnits=1.e-7; timeUnits=1.e-12; - } else if (force->boltz == 3.16681534e-6){ -// LAMMPS units electron :: Hartree, bohr, fs + } else if (force->boltz == 3.16681534e-6) { + // LAMMPS units electron :: Hartree, bohr, fs energyUnits=2625.5257; lengthUnits=0.052917725; timeUnits=0.001; @@ -141,12 +155,13 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : p->cmd("setMDTimeUnits",&timeUnits); } -// Read fix parameters: + // Read fix parameters: int next=0; - for(int i=3;iexistflag == 1){ + for (int i=3;iexistflag == 1) { // Each replica writes an independent log file // with suffix equal to the replica id char str_num[32], logFile[1024]; @@ -160,16 +175,16 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : p->cmd("setLogFile",arg[i]); next=0; } - } - else if(!strcmp(arg[i],"plumedfile"))next=2; - else if(next==2){ + } else if (!strcmp(arg[i],"plumedfile")) { + next=2; + } else if (next==2) { p->cmd("setPlumedDat",arg[i]); next=0; - } - else error->all(FLERR,"syntax error in fix plumed - use 'fix name plumed plumedfile plumed.dat outfile plumed.out' "); + } else error->all(FLERR,"Syntax error - use 'fix plumed " + "plumedfile plumed.dat outfile plumed.out' "); } - if(next==1) error->all(FLERR,"missing argument for outfile option"); - if(next==2) error->all(FLERR,"missing argument for plumedfile option"); + if (next==1) error->all(FLERR,"missing argument for outfile option"); + if (next==2) error->all(FLERR,"missing argument for plumedfile option"); p->cmd("setMDEngine","LAMMPS"); @@ -183,10 +198,12 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : thermo_virial=1; scalar_flag = 1; -// This is the real initialization: + // This is the real initialization: + p->cmd("init"); -// Define compute to calculate potential energy + // Define compute to calculate potential energy + id_pe = new char[7]; id_pe = (char *) "plmd_pe"; char **newarg = new char*[3]; @@ -220,7 +237,7 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : strncmp(modify->fix[i]->style,"npt",3) || strncmp(modify->fix[i]->style,"npt_sphere",10) ) error->all(FLERR,"Fix plumed must be called before fix_nh derived fixes, " - "for instance nph and npt fixes"); + "for instance nph and npt fixes"); } } @@ -248,7 +265,7 @@ void FixPlumed::init() nlevels_respa = ((Respa *) update->integrate)->nlevels; // This avoids nan pressure if compute_pressure is called // in a setup method - for(int i=0;i<6;i++) virial[i] = 0.; + for (int i=0;i<6;i++) virial[i] = 0.; } void FixPlumed::setup(int vflag) @@ -281,22 +298,22 @@ void FixPlumed::min_setup(int vflag) void FixPlumed::post_force(int /* vflag */) { // Check tag is enabled - if( !atom->tag_enable ) error->all(FLERR,"to run PLUMED you must have tag_enable==1"); + if ( !atom->tag_enable ) error->all(FLERR,"to run PLUMED you must have tag_enable==1"); int update_gatindex=0; // Try to find out if the domain decomposition has been updated: - if(nlocal!=atom->nlocal){ - if(charges) delete [] charges; - if(masses) delete [] masses; - if(gatindex) delete [] gatindex; + if (nlocal!=atom->nlocal) { + if (charges) delete [] charges; + if (masses) delete [] masses; + if (gatindex) delete [] gatindex; nlocal=atom->nlocal; gatindex=new int [nlocal]; masses=new double [nlocal]; charges=new double [nlocal]; update_gatindex=1; } else { - for(int i=0;itag[i]-1){ + for (int i=0;itag[i]-1) { update_gatindex=1; break; } @@ -306,19 +323,19 @@ void FixPlumed::post_force(int /* vflag */) // In case it has been updated, rebuild the local mass/charges array // and tell plumed about the change: - if(update_gatindex){ - for(int i=0;itag[i]-1; + if (update_gatindex) { + for (int i=0;itag[i]-1; // Get masses - if(atom->rmass_flag) { - for(int i=0;irmass[i]; + if (atom->rmass_flag) { + for (int i=0;irmass[i]; } else { - for(int i=0;imass[atom->type[i]]; + for (int i=0;imass[atom->type[i]]; } // Get charges - if(atom->q_flag) { - for(int i=0;iq[i]; + if (atom->q_flag) { + for (int i=0;iq[i]; } else { - for(int i=0;icmd("setAtomsNlocal",&nlocal); p->cmd("setAtomsGatindex",gatindex); @@ -327,9 +344,9 @@ void FixPlumed::post_force(int /* vflag */) // set up local virial/box. plumed uses full 3x3 matrices double plmd_virial[3][3]; - for(int i=0;i<3;i++) for(int j=0;j<3;j++) plmd_virial[i][j]=0.0; + for (int i=0;i<3;i++) for (int j=0;j<3;j++) plmd_virial[i][j]=0.0; double box[3][3]; - for(int i=0;i<3;i++) for(int j=0;j<3;j++) box[i][j]=0.0; + for (int i=0;i<3;i++) for (int j=0;j<3;j++) box[i][j]=0.0; box[0][0]=domain->h[0]; box[1][1]=domain->h[1]; box[2][2]=domain->h[2]; @@ -338,7 +355,7 @@ void FixPlumed::post_force(int /* vflag */) box[1][0]=domain->h[5]; // Make initial of virial of this fix zero // The following line is very important, otherwise the compute pressure will include - for(int i=0;i<6;++i) virial[i] = 0.; + for (int i=0;i<6;++i) virial[i] = 0.; // local variable with timestep: int step=update->ntimestep; @@ -349,7 +366,7 @@ void FixPlumed::post_force(int /* vflag */) p->cmd("setBox",&box[0][0]); p->cmd("setForces",&atom->f[0][0]); p->cmd("setMasses",&masses[0]); - if(atom->q) p->cmd("setCharges",&charges[0]); + if (atom->q) p->cmd("setCharges",&charges[0]); p->cmd("getBias",&bias); // Pass virial to plumed // If energy is needed virial_plmd is equal to Lammps' virial @@ -368,9 +385,9 @@ void FixPlumed::post_force(int /* vflag */) // Error if tail corrections are included if (force->pair && force->pair->tail_flag) error->all(FLERR,"Tail corrections to the pair potential included." - " The energy cannot be biased in this case." - " Remove the tail corrections by removing the" - " command: pair_modify tail yes"); + " The energy cannot be biased in this case." + " Remove the tail corrections by removing the" + " command: pair_modify tail yes"); // compute the potential energy double pot_energy = 0.; c_pe->compute_scalar(); @@ -386,7 +403,7 @@ void FixPlumed::post_force(int /* vflag */) virial_lmp = c_press->vector; // Check if pressure is finite if (!std::isfinite(virial_lmp[0]) || !std::isfinite(virial_lmp[1]) || !std::isfinite(virial_lmp[2]) - || !std::isfinite(virial_lmp[3]) || !std::isfinite(virial_lmp[4]) || !std::isfinite(virial_lmp[5])) + || !std::isfinite(virial_lmp[3]) || !std::isfinite(virial_lmp[4]) || !std::isfinite(virial_lmp[5])) error->all(FLERR,"Non-numeric virial - Plumed cannot work with that"); // Convert pressure to virial per number of MPI processes // From now on all virials are divided by the number of MPI processes @@ -397,7 +414,7 @@ void FixPlumed::post_force(int /* vflag */) } else { inv_volume = 1.0 / (domain->xprd * domain->yprd); } - for(int i=0;i<6;i++) virial_lmp[i] /= (inv_volume * nktv2p * nprocs); + for (int i=0;i<6;i++) virial_lmp[i] /= (inv_volume * nktv2p * nprocs); // Convert virial from lammps to plumed representation plmd_virial[0][0]=-virial_lmp[0]; plmd_virial[1][1]=-virial_lmp[1]; @@ -407,7 +424,7 @@ void FixPlumed::post_force(int /* vflag */) plmd_virial[1][2]=-virial_lmp[5]; } else { virial_lmp = new double[6]; - for(int i=0;i<6;i++) virial_lmp[i] = 0.; + for (int i=0;i<6;i++) virial_lmp[i] = 0.; } // do the real calculation: p->cmd("performCalc"); From 54c52c3bdfea31eacea8baa2fe111d3a059ca381 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Nov 2018 22:52:36 -0400 Subject: [PATCH 53/72] adjust compilation settings to link in plumed library statically and all its dependencies --- lib/plumed/.gitignore | 1 + lib/plumed/Install.py | 5 ++- lib/plumed/Makefile.lammps.static | 5 +++ src/USER-PLUMED/Install.sh | 72 ++++++++++++++++++++----------- 4 files changed, 56 insertions(+), 27 deletions(-) create mode 100644 lib/plumed/Makefile.lammps.static diff --git a/lib/plumed/.gitignore b/lib/plumed/.gitignore index c17bb18bf0..d79d6d4413 100644 --- a/lib/plumed/.gitignore +++ b/lib/plumed/.gitignore @@ -1,3 +1,4 @@ /plumed2* /includelink /liblink +/plumed-* diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py index 98827a3fda..29b9136ccf 100644 --- a/lib/plumed/Install.py +++ b/lib/plumed/Install.py @@ -156,7 +156,6 @@ if buildflag: if not checkmd5sum(checksums[version],filename): error("Checksum for plumed2 library does not match") - print("Unpacking plumed2 tarball ...") if os.path.exists("%s/plumed2-%s" % (homepath,version)): cmd = 'rm -rf "%s/plumed2-%s"' % (homepath,version) @@ -188,3 +187,7 @@ if linkflag: subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) cmd = 'ln -s "%s/plumed2/lib" liblink' % homepath subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + if os.path.isfile("Makefile.lammps.static"): + print("Creating Makefile.lammps") + cmd = 'cat liblink/plumed/src/lib/Plumed.inc.static Makefile.lammps.static > Makefile.lammps' + diff --git a/lib/plumed/Makefile.lammps.static b/lib/plumed/Makefile.lammps.static new file mode 100644 index 0000000000..860202a6f2 --- /dev/null +++ b/lib/plumed/Makefile.lammps.static @@ -0,0 +1,5 @@ +# Settings that the LAMMPS build will import when this package library is used + +plumed_SYSINC = +plumed_SYSLIB = $(PLUMED_LOAD) +plumed_SYSPATH = diff --git a/src/USER-PLUMED/Install.sh b/src/USER-PLUMED/Install.sh index 20215e4c99..f879d42feb 100755 --- a/src/USER-PLUMED/Install.sh +++ b/src/USER-PLUMED/Install.sh @@ -1,45 +1,65 @@ # Install/unInstall package files in LAMMPS -# edit 2 Makefile.package files to include/exclude ATC info +# mode = 0/1/2 for uninstall/install/update + +mode=$1 + +# enforce using portable C locale +LC_ALL=C +export LC_ALL + +# arg1 = file, arg2 = file it depends on + +action () { + if (test $mode = 0) then + rm -f ../$1 + elif (! cmp -s $1 ../$1) then + if (test -z "$2" || test -e ../$2) then + cp $1 .. + if (test $mode = 2) then + echo " updating src/$1" + fi + fi + elif (test -n "$2") then + if (test ! -e ../$2) then + rm -f ../$1 + fi + fi +} + +# all package files with no dependencies + +for file in *.cpp *.h; do + test -f ${file} && action $file +done + +# edit 2 Makefile.package files to include/exclude package info if (test $1 = 1) then if (test -e ../Makefile.package) then - sed -i -e 's|^PKG_LIB =[ \t]*|& -lplumedWrapper -ldl |' ../Makefile.package - if ( ! test -e ../../lib/plumed/liblink/plumed/src/lib/Plumed.inc.static ) then - sed -i -e 's|^PKG_SYSINC =[ \t]*|& -D__PLUMED_HAS_DLOPEN |' ../Makefile.package - fi + sed -i -e 's/[^ \t]*plumed[^ \t]* //' ../Makefile.package sed -i -e 's|^PKG_INC =[ \t]*|&-I../../lib/plumed/includelink |' ../Makefile.package - sed -i -e 's|^PKG_PATH =[ \t]*|&-L../../lib/plumed/liblink |' ../Makefile.package + sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(plumed_SYSINC) |' ../Makefile.package + sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(plumed_SYSLIB) |' ../Makefile.package + sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(plumed_SYSPATH) |' ../Makefile.package fi if (test -e ../Makefile.package.settings) then - # This is for statically linking plumed2 - if ( test -e ../../lib/plumed/liblink/src/lib/Plumed.inc.static ) then - fname=../../lib/plumed/liblink/src/lib/Plumed.inc.static - sed -i -e '4 i \ -include '$fname' -' ../Makefile.package.settings - # This is for linking plumed2 as a runtime library -- this is the default behavior - else + sed -i -e '/^include.*plumed.*$/d' ../Makefile.package.settings # multiline form needed for BSD sed on Macs - sed -i -e '4 i \ -PLUMED_LOAD=-ldl + sed -i -e '4 i \ +include ..\/..\/lib\/plumed\/Makefile.lammps ' ../Makefile.package.settings - fi fi - cp fix_plumed.cpp .. - cp fix_plumed.h .. - elif (test $1 = 0) then if (test -e ../Makefile.package) then - sed -i -e 's/[^ \t]*-lplumedWrapper -ldl[^ \t]* //' ../Makefile.package - sed -i -e 's/[^ \t]*-D__PLUMED_HAS_DLOPEN[^ \t]* //' ../Makefile.package - sed -i -e 's|[^ \t]*-I../../lib/plumed/includelink[^ \t]* ||' ../Makefile.package - sed -i -e 's|[^ \t]*-L../../lib/plumed/liblink[^ \t]* ||' ../Makefile.package + sed -i -e 's/[^ \t]*plumed[^ \t]* //' ../Makefile.package + fi + + if (test -e ../Makefile.package.settings) then + sed -i -e '/^include.*plumed.*$/d' ../Makefile.package.settings fi - rm -f ../fix_plumed.cpp - rm -f ../fix_plumed.h fi From 3cb2291a5a70fc982447c04d2d6cc38e61622f93 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Nov 2018 22:52:51 -0400 Subject: [PATCH 54/72] need to include comm.h now --- src/USER-PLUMED/fix_plumed.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp index feb12716b8..8ab2decbf8 100644 --- a/src/USER-PLUMED/fix_plumed.cpp +++ b/src/USER-PLUMED/fix_plumed.cpp @@ -20,6 +20,7 @@ #include #include "atom.h" +#include "comm.h" #include "update.h" #include "force.h" #include "respa.h" From 18216de084461876f02f676008449b55273dba8a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Nov 2018 23:21:09 -0400 Subject: [PATCH 55/72] correctly check for fixes that maintain their own pressure compute --- src/USER-PLUMED/fix_plumed.cpp | 31 ++++++++++++++++++++++--------- 1 file changed, 22 insertions(+), 9 deletions(-) diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp index 8ab2decbf8..c30fc3d3dc 100644 --- a/src/USER-PLUMED/fix_plumed.cpp +++ b/src/USER-PLUMED/fix_plumed.cpp @@ -229,16 +229,29 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : delete [] newarg; int ipress = modify->find_compute(id_press); c_press = modify->compute[ipress]; - - // Check if nh type fixes have been called - // See comment in the setup method + for (int i = 0; i < modify->nfix; i++) { - if ( strncmp(modify->fix[i]->style,"nph",3) || - strncmp(modify->fix[i]->style,"nph_sphere",10) || - strncmp(modify->fix[i]->style,"npt",3) || - strncmp(modify->fix[i]->style,"npt_sphere",10) ) - error->all(FLERR,"Fix plumed must be called before fix_nh derived fixes, " - "for instance nph and npt fixes"); + const char * const check_style = modify->fix[i]->style; + + // There must be only one + + if (strcmp(check_style,"plumed") == 0) + error->all(FLERR,"There must be only one instance of fix plumed"); + + // Avoid conflict with fixes that define internal pressure computes. + // See comment in the setup method + + if ((strncmp(check_style,"nph",3) == 0) || + (strncmp(check_style,"npt",3) == 0) || + (strncmp(check_style,"rigid/nph",9) == 0) || + (strncmp(check_style,"rigid/npt",9) == 0) || + (strncmp(check_style,"msst",4) == 0) || + (strncmp(check_style,"nphug",5) == 0) || + (strncmp(check_style,"ipi",3) == 0) || + (strncmp(check_style,"press/berendsen",15) == 0) || + (strncmp(check_style,"qbmsst",6) == 0)) + error->all(FLERR,"Fix plumed must be defined before any other fixes, " + "that compute pressure internally"); } } From ac11d66d5a6eadba1d4cea4bec0f562899118701 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Nov 2018 23:28:09 -0400 Subject: [PATCH 56/72] provide reference logfiles and move generated files to reference folder --- .../plumed/log.24Oct18.peptide-plumed.g++.1 | 162 ++++++++++++++++++ .../plumed/log.24Oct18.peptide-plumed.g++.4 | 162 ++++++++++++++++++ examples/USER/plumed/{ => reference}/colvar | 0 examples/USER/plumed/{ => reference}/p.log | 0 4 files changed, 324 insertions(+) create mode 100644 examples/USER/plumed/log.24Oct18.peptide-plumed.g++.1 create mode 100644 examples/USER/plumed/log.24Oct18.peptide-plumed.g++.4 rename examples/USER/plumed/{ => reference}/colvar (100%) rename examples/USER/plumed/{ => reference}/p.log (100%) diff --git a/examples/USER/plumed/log.24Oct18.peptide-plumed.g++.1 b/examples/USER/plumed/log.24Oct18.peptide-plumed.g++.1 new file mode 100644 index 0000000000..9bf403fd27 --- /dev/null +++ b/examples/USER/plumed/log.24Oct18.peptide-plumed.g++.1 @@ -0,0 +1,162 @@ +LAMMPS (24 Oct 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +84 atoms in group peptide +group one id 2 4 5 6 +4 atoms in group one +group two id 80 82 83 84 +4 atoms in group two +group ref id 37 +1 atoms in group ref +group colvar union one two ref +9 atoms in group colvar + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 + +fix 2 all plumed plumedfile plumed.dat outfile p.log +fix 2a ref setforce 0.0 0.0 0.0 + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + +#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +thermo_style custom step temp etotal pe ke epair ebond f_2 +thermo 10 +variable step equal step +variable pe equal pe + +run 101 +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.268725 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0228209 + estimated relative force accuracy = 6.87243e-05 + using double precision FFTs + 3d grid and FFT values/proc = 10648 3375 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +SHAKE stats (type/ave/delta) on step 0 + 4 1.111 1.44264e-05 + 6 0.996998 7.26967e-06 + 8 1.08 1.32536e-05 + 10 1.111 1.22749e-05 + 12 1.08 1.11767e-05 + 14 0.96 0 + 18 0.957206 4.37979e-05 + 31 104.519 0.00396029 +Per MPI rank memory allocation (min/avg/max) = 18.7 | 18.7 | 18.7 Mbytes +Step Temp TotEng PotEng KinEng E_pair E_bond f_2 + 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 0 + 10 276.9783 -5234.3057 -6348.6171 1114.3114 -6421.6171 17.024361 0.47785504 + 20 279.08532 -5226.4036 -6349.1917 1122.7881 -6441.0169 20.764378 0.52605302 + 30 282.32141 -5222.3866 -6358.1939 1135.8073 -6448.9785 22.945165 0.65106011 + 40 276.34173 -5218.7623 -6330.5128 1111.7504 -6423.7566 15.655345 0.23795099 + 50 286.12741 -5215.9248 -6367.0439 1151.1192 -6449.2655 17.420975 0.42646205 + 60 273.01449 -5217.7381 -6316.1026 1098.3646 -6406.4709 21.800931 0.92327815 + 70 274.67549 -5221.0246 -6326.0716 1105.047 -6409.7721 19.41235 0.0016975896 + 80 273.74824 -5224.7613 -6326.0778 1101.3165 -6418.5055 19.206793 0.48550348 + 90 284.32594 -5229.195 -6373.0667 1143.8717 -6461.3467 21.124789 0.5468014 +SHAKE stats (type/ave/delta) on step 100 + 4 1.111 2.06868e-06 + 6 0.996999 2.09521e-06 + 8 1.08 1.10835e-06 + 10 1.111 2.46599e-06 + 12 1.08 8.86314e-07 + 14 0.959999 0 + 18 0.9572 9.14098e-06 + 31 104.52 0.000760401 + 100 270.40648 -5234.9604 -6322.8327 1087.8723 -6417.73 19.666404 0.0094784372 + 101 270.99811 -5235.8295 -6326.082 1090.2525 -6418.8974 17.285816 0.086681332 +Loop time of 2.12948 on 1 procs for 101 steps with 2004 atoms + +Performance: 8.196 ns/day, 2.928 hours/ns, 47.429 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.757 | 1.757 | 1.757 | 0.0 | 82.51 +Bond | 0.0052233 | 0.0052233 | 0.0052233 | 0.0 | 0.25 +Kspace | 0.14772 | 0.14772 | 0.14772 | 0.0 | 6.94 +Neigh | 0.16455 | 0.16455 | 0.16455 | 0.0 | 7.73 +Comm | 0.0083704 | 0.0083704 | 0.0083704 | 0.0 | 0.39 +Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.01 +Modify | 0.044411 | 0.044411 | 0.044411 | 0.0 | 2.09 +Other | | 0.001851 | | | 0.09 + +Nlocal: 2004 ave 2004 max 2004 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11134 ave 11134 max 11134 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 707961 ave 707961 max 707961 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 707961 +Ave neighs/atom = 353.274 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 8 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/USER/plumed/log.24Oct18.peptide-plumed.g++.4 b/examples/USER/plumed/log.24Oct18.peptide-plumed.g++.4 new file mode 100644 index 0000000000..1437524154 --- /dev/null +++ b/examples/USER/plumed/log.24Oct18.peptide-plumed.g++.4 @@ -0,0 +1,162 @@ +LAMMPS (24 Oct 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) + 1 by 1 by 2 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +84 atoms in group peptide +group one id 2 4 5 6 +4 atoms in group one +group two id 80 82 83 84 +4 atoms in group two +group ref id 37 +1 atoms in group ref +group colvar union one two ref +9 atoms in group colvar + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 + +fix 2 all plumed plumedfile plumed.dat outfile p.log +fix 2a ref setforce 0.0 0.0 0.0 + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + +#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +thermo_style custom step temp etotal pe ke epair ebond f_2 +thermo 10 +variable step equal step +variable pe equal pe + +run 101 +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.268725 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0228209 + estimated relative force accuracy = 6.87243e-05 + using double precision FFTs + 3d grid and FFT values/proc = 6776 1800 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +SHAKE stats (type/ave/delta) on step 0 + 4 1.111 1.44264e-05 + 6 0.996998 7.26967e-06 + 8 1.08 1.32536e-05 + 10 1.111 1.22749e-05 + 12 1.08 1.11767e-05 + 14 0.96 0 + 18 0.957206 4.37979e-05 + 31 104.519 0.00396029 +Per MPI rank memory allocation (min/avg/max) = 16.81 | 16.82 | 16.83 Mbytes +Step Temp TotEng PotEng KinEng E_pair E_bond f_2 + 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 0 + 10 276.9783 -5234.3057 -6348.6171 1114.3114 -6421.6171 17.024361 0.47785504 + 20 279.08532 -5226.4036 -6349.1917 1122.7881 -6441.0169 20.764378 0.52605302 + 30 282.32141 -5222.3866 -6358.1939 1135.8073 -6448.9785 22.945165 0.65106011 + 40 276.34173 -5218.7623 -6330.5128 1111.7504 -6423.7566 15.655345 0.23795099 + 50 286.12741 -5215.9248 -6367.0439 1151.1192 -6449.2655 17.420975 0.42646205 + 60 273.01449 -5217.7381 -6316.1026 1098.3646 -6406.4709 21.800931 0.92327815 + 70 274.67549 -5221.0246 -6326.0716 1105.047 -6409.7721 19.41235 0.0016975896 + 80 273.74824 -5224.7613 -6326.0778 1101.3165 -6418.5055 19.206793 0.48550348 + 90 284.32594 -5229.195 -6373.0667 1143.8717 -6461.3467 21.124789 0.5468014 +SHAKE stats (type/ave/delta) on step 100 + 4 1.111 2.06868e-06 + 6 0.996999 2.09521e-06 + 8 1.08 1.10835e-06 + 10 1.111 2.46599e-06 + 12 1.08 8.86314e-07 + 14 0.959999 0 + 18 0.9572 9.14098e-06 + 31 104.52 0.000760401 + 100 270.40648 -5234.9604 -6322.8327 1087.8723 -6417.73 19.666404 0.0094784372 + 101 270.99811 -5235.8295 -6326.082 1090.2525 -6418.8974 17.285816 0.086681332 +Loop time of 1.23137 on 2 procs for 101 steps with 2004 atoms + +Performance: 14.173 ns/day, 1.693 hours/ns, 82.022 timesteps/s +99.5% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.97985 | 0.98197 | 0.98409 | 0.2 | 79.75 +Bond | 0.0033333 | 0.0035326 | 0.003732 | 0.3 | 0.29 +Kspace | 0.096567 | 0.098457 | 0.10035 | 0.6 | 8.00 +Neigh | 0.088877 | 0.088888 | 0.088898 | 0.0 | 7.22 +Comm | 0.018255 | 0.018347 | 0.01844 | 0.1 | 1.49 +Output | 0.00024843 | 0.00031161 | 0.00037479 | 0.0 | 0.03 +Modify | 0.037596 | 0.037645 | 0.037695 | 0.0 | 3.06 +Other | | 0.00222 | | | 0.18 + +Nlocal: 1002 ave 1010 max 994 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 8639.5 ave 8651 max 8628 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 353980 ave 355907 max 352054 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 707961 +Ave neighs/atom = 353.274 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 8 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/USER/plumed/colvar b/examples/USER/plumed/reference/colvar similarity index 100% rename from examples/USER/plumed/colvar rename to examples/USER/plumed/reference/colvar diff --git a/examples/USER/plumed/p.log b/examples/USER/plumed/reference/p.log similarity index 100% rename from examples/USER/plumed/p.log rename to examples/USER/plumed/reference/p.log From badfdd74332c826b3611fa08741b4eee35e34601 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 3 Nov 2018 00:21:10 -0400 Subject: [PATCH 57/72] download only the plumed-src package and include further tweaks to be compatible with plumed 2.5b --- .../plumed/log.24Oct18.peptide-plumed.g++.4 | 44 +++++++++---------- lib/plumed/Install.py | 33 +++++++++----- src/USER-PLUMED/fix_plumed.cpp | 20 +-------- 3 files changed, 47 insertions(+), 50 deletions(-) diff --git a/examples/USER/plumed/log.24Oct18.peptide-plumed.g++.4 b/examples/USER/plumed/log.24Oct18.peptide-plumed.g++.4 index 1437524154..771a0de1d0 100644 --- a/examples/USER/plumed/log.24Oct18.peptide-plumed.g++.4 +++ b/examples/USER/plumed/log.24Oct18.peptide-plumed.g++.4 @@ -15,7 +15,7 @@ kspace_style pppm 0.0001 read_data data.peptide orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) - 1 by 1 by 2 MPI processor grid + 1 by 2 by 2 MPI processor grid reading atoms ... 2004 atoms reading velocities ... @@ -85,7 +85,7 @@ PPPM initialization ... estimated absolute RMS force accuracy = 0.0228209 estimated relative force accuracy = 6.87243e-05 using double precision FFTs - 3d grid and FFT values/proc = 6776 1800 + 3d grid and FFT values/proc = 4312 960 Neighbor list info ... update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -107,7 +107,7 @@ SHAKE stats (type/ave/delta) on step 0 14 0.96 0 18 0.957206 4.37979e-05 31 104.519 0.00396029 -Per MPI rank memory allocation (min/avg/max) = 16.81 | 16.82 | 16.83 Mbytes +Per MPI rank memory allocation (min/avg/max) = 15.65 | 15.86 | 16.05 Mbytes Step Temp TotEng PotEng KinEng E_pair E_bond f_2 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 0 10 276.9783 -5234.3057 -6348.6171 1114.3114 -6421.6171 17.024361 0.47785504 @@ -118,7 +118,7 @@ Step Temp TotEng PotEng KinEng E_pair E_bond f_2 60 273.01449 -5217.7381 -6316.1026 1098.3646 -6406.4709 21.800931 0.92327815 70 274.67549 -5221.0246 -6326.0716 1105.047 -6409.7721 19.41235 0.0016975896 80 273.74824 -5224.7613 -6326.0778 1101.3165 -6418.5055 19.206793 0.48550348 - 90 284.32594 -5229.195 -6373.0667 1143.8717 -6461.3467 21.124789 0.5468014 + 90 284.32594 -5229.195 -6373.0667 1143.8717 -6461.3466 21.124789 0.5468014 SHAKE stats (type/ave/delta) on step 100 4 1.111 2.06868e-06 6 0.996999 2.09521e-06 @@ -128,31 +128,31 @@ SHAKE stats (type/ave/delta) on step 100 14 0.959999 0 18 0.9572 9.14098e-06 31 104.52 0.000760401 - 100 270.40648 -5234.9604 -6322.8327 1087.8723 -6417.73 19.666404 0.0094784372 + 100 270.40648 -5234.9604 -6322.8327 1087.8723 -6417.73 19.666404 0.009478437 101 270.99811 -5235.8295 -6326.082 1090.2525 -6418.8974 17.285816 0.086681332 -Loop time of 1.23137 on 2 procs for 101 steps with 2004 atoms +Loop time of 1.16767 on 4 procs for 101 steps with 2004 atoms -Performance: 14.173 ns/day, 1.693 hours/ns, 82.022 timesteps/s -99.5% CPU use with 2 MPI tasks x 1 OpenMP threads +Performance: 14.947 ns/day, 1.606 hours/ns, 86.497 timesteps/s +97.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.97985 | 0.98197 | 0.98409 | 0.2 | 79.75 -Bond | 0.0033333 | 0.0035326 | 0.003732 | 0.3 | 0.29 -Kspace | 0.096567 | 0.098457 | 0.10035 | 0.6 | 8.00 -Neigh | 0.088877 | 0.088888 | 0.088898 | 0.0 | 7.22 -Comm | 0.018255 | 0.018347 | 0.01844 | 0.1 | 1.49 -Output | 0.00024843 | 0.00031161 | 0.00037479 | 0.0 | 0.03 -Modify | 0.037596 | 0.037645 | 0.037695 | 0.0 | 3.06 -Other | | 0.00222 | | | 0.18 +Pair | 0.84633 | 0.86651 | 0.88617 | 1.6 | 74.21 +Bond | 0.0010614 | 0.0027132 | 0.004288 | 3.0 | 0.23 +Kspace | 0.095008 | 0.1162 | 0.13491 | 4.3 | 9.95 +Neigh | 0.07834 | 0.078424 | 0.078516 | 0.0 | 6.72 +Comm | 0.03314 | 0.033299 | 0.033426 | 0.1 | 2.85 +Output | 0.00036979 | 0.00076199 | 0.0019338 | 0.0 | 0.07 +Modify | 0.063471 | 0.064011 | 0.065312 | 0.3 | 5.48 +Other | | 0.005751 | | | 0.49 -Nlocal: 1002 ave 1010 max 994 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Nghost: 8639.5 ave 8651 max 8628 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Neighs: 353980 ave 355907 max 352054 min -Histogram: 1 0 0 0 0 0 0 0 0 1 +Nlocal: 501 ave 512 max 492 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Nghost: 6570.25 ave 6604 max 6529 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +Neighs: 176990 ave 181122 max 173551 min +Histogram: 1 1 0 0 0 0 1 0 0 1 Total # of neighbors = 707961 Ave neighs/atom = 353.274 diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py index 29b9136ccf..481cfdcc0e 100644 --- a/lib/plumed/Install.py +++ b/lib/plumed/Install.py @@ -35,10 +35,16 @@ version = "2.4.3" # known checksums for different PLUMED versions. used to validate the download. checksums = { \ - '2.4.2' : '0f66f24b4c763ae8b2f39574113e9935', \ - '2.4.3' : 'dc38de0ffd59d13950d8f1ef1ce05574', \ + '2.4.2' : '88188743a6e03ef076e5377d03ebb0e7', \ + '2.4.3' : 'b1be7c48971627febc11c61b70767fc5', \ + '2.5b' : 'e341bdef469be1da058b8a0b97a3db22', \ } +#checksums = { \ +# '2.4.2' : '0f66f24b4c763ae8b2f39574113e9935', \ +# '2.4.3' : 'dc38de0ffd59d13950d8f1ef1ce05574', \ +# } + # print error message or help def error(str=None): if not str: print(help) @@ -146,8 +152,10 @@ if (not buildflag and not pathflag): # download and unpack plumed2 tarball if buildflag: - url = "https://github.com/plumed/plumed2/archive/v%s.tar.gz" % version - filename = "v%s.tar.gz" %version + url = "https://github.com/plumed/plumed2/releases/download/v%s/plumed-src-%s.tgz" % (version,version) + filename = "plumed-src-%s.tar.gz" %version + #url = "https://github.com/plumed/plumed2/archive/v%s.tar.gz" % version + #filename = "v%s.tar.gz" %version print("Downloading plumed ...") geturl(url,filename) @@ -156,22 +164,26 @@ if buildflag: if not checkmd5sum(checksums[version],filename): error("Checksum for plumed2 library does not match") - print("Unpacking plumed2 tarball ...") - if os.path.exists("%s/plumed2-%s" % (homepath,version)): - cmd = 'rm -rf "%s/plumed2-%s"' % (homepath,version) + print("Unpacking plumed2 source tarball ...") + if os.path.exists("%s/plumed-%s" % (homepath,version)): + cmd = 'rm -rf "%s/plumed-%s"' % (homepath,version) subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + #if os.path.exists("%s/plumed2-%s" % (homepath,version)): + # cmd = 'rm -rf "%s/plumed2-%s"' % (homepath,version) + # subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) if os.path.exists("%s/plumed2" % (homepath)): cmd = 'rm -rf "%s/plumed2"' % (homepath) subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - cmd = 'cd "%s"; tar -xzvf v%s.tar.gz' % (homepath,version) + cmd = 'cd "%s"; tar -xzvf %s' % (homepath,filename) subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - os.remove("%s/v%s.tar.gz" % (homepath,version)) + os.remove("%s/%s" % (homepath,filename)) # build plumed if buildflag: print("Building plumed ...") - cmd = 'cd %s/plumed2-%s; ./configure --prefix=%s/plumed2 ; make ; make install' % (homepath,version,homepath) + cmd = 'cd %s/plumed-%s; ./configure --prefix=%s/plumed2 --enable-static-patch ; make ; make install' % (homepath,version,homepath) + #cmd = 'cd %s/plumed2-%s; ./configure --prefix=%s/plumed2 --enable-static-patch ; make ; make install' % (homepath,version,homepath) txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) print(txt.decode('UTF-8')) # @@ -190,4 +202,5 @@ if linkflag: if os.path.isfile("Makefile.lammps.static"): print("Creating Makefile.lammps") cmd = 'cat liblink/plumed/src/lib/Plumed.inc.static Makefile.lammps.static > Makefile.lammps' + subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp index c30fc3d3dc..831b7bef6e 100644 --- a/src/USER-PLUMED/fix_plumed.cpp +++ b/src/USER-PLUMED/fix_plumed.cpp @@ -34,25 +34,9 @@ #include "pair.h" /* - Do not link plumed directly but rather do it at runtime + Use statically linked C++ interface to plumed */ -#define __PLUMED_WRAPPER_LINK_RUNTIME 1 - -/* - Make sure the inline C++ interface is not included here. - Should not be necessary, but it doesn't hurt. -*/ -#define __PLUMED_WRAPPER_CXX 0 - -/* - Tell Plumed.h to emit the whole implementation -*/ -#define __PLUMED_WRAPPER_IMPLEMENTATION 1 - -/* - Emit fortran wrappers -*/ -#define __PLUMED_WRAPPER_FORTRAN 1 +#define __PLUMED_WRAPPER_CXX 1 #include "plumed/wrapper/Plumed.h" From f7aa01d74a0cd7f25b7b24cc04c6531539679353 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Sat, 3 Nov 2018 11:57:46 -0600 Subject: [PATCH 58/72] bond/react: convert group-ID to group-ID-prefix enables consistent syntax when using custom groups --- doc/src/fix_bond_react.txt | 34 ++++++++++++++-------------- src/USER-MISC/fix_bond_react.cpp | 38 ++++++++++++++++---------------- src/USER-MISC/fix_bond_react.h | 6 ++--- 3 files changed, 40 insertions(+), 38 deletions(-) diff --git a/doc/src/fix_bond_react.txt b/doc/src/fix_bond_react.txt index b5ac87327d..fc08a9b14e 100644 --- a/doc/src/fix_bond_react.txt +++ b/doc/src/fix_bond_react.txt @@ -24,11 +24,11 @@ common_keyword = {stabilization} :l {stabilization} values = {no} or {yes} {group-ID} {xmax} {no} = no reaction site stabilization {yes} = perform reaction site stabilization - {group-ID} = user-assigned ID for all non-reacting atoms (group created internally) + {group-ID} = user-assigned prefix for the dynamic group of non-reacting atoms {xmax} = xmax value that is used by an internally created "nve/limit"_fix_nve_limit.html integrator :pre react = mandatory argument indicating new reaction specification :l react-ID = user-assigned name for the reaction :l - react-group-ID = only atoms in this group are available for the reaction :l + react-group-ID = only atoms in this group are considered for the reaction :l Nevery = attempt reaction every this many steps :l Rmin = bonding pair atoms must be separated by more than Rmin to initiate reaction (distance units) :l Rmax = bonding pair atoms must be separated by less than Rmax to initiate reaction (distance units) :l @@ -51,7 +51,7 @@ react = mandatory argument indicating new reaction specification :l molecule mol1 pre_reacted_topology.txt molecule mol2 post_reacted_topology.txt -fix 5 all bond/react stabilization no react myrxn1 all 1 0 3.25 mol1 mol2 map_file.txt :pre +fix 5 all bond/react react myrxn1 all 1 0 3.25 mol1 mol2 map_file.txt :pre molecule mol1 pre_reacted_rxn1.txt molecule mol2 post_reacted_rxn1.txt @@ -60,7 +60,7 @@ molecule mol4 post_reacted_rxn2.txt fix 5 all bond/react stabilization yes nvt_grp .03 & react myrxn1 all 1 0 3.25 mol1 mol2 map_file_rxn1.txt prob 0.50 12345 & react myrxn2 all 1 0 2.75 mol3 mol4 map_file_rxn2.txt prob 0.25 12345 -fix 6 nvt_grp nvt temp 300 300 100 # set thermostat after bond/react :pre +fix 6 nvt_grp_REACT nvt temp 300 300 100 # set thermostat after bond/react :pre [Description:] @@ -104,20 +104,22 @@ during the simulation. The group-ID set using the {stabilization} keyword can be an existing static group or a previously-unused group-ID. It cannot be specified -as 'all'. If the group-ID is previously unused, fix bond/react command -creates a "dynamic group"_group.html of this name that is initialized -to include all atoms. If the group-ID is that of an existing static -group, the group is converted into a dynamic group, whose atoms are -limited to those belonging to the original static group. In either -case, this dynamic group-ID should then be used by a subsequent -system-wide time integrator such as nvt, npt, or nve, as shown in the -second example above. The time integration command should be placed -after the fix bond/react command due to the internal dynamic grouping -performed by fix bond/react. By specifying an existing group, you may -thermostat non-reacting parts of your system separately. +as 'all'. If the group-ID is previously unused, the fix bond/react +command creates a "dynamic group"_group.html that is initialized to +include all atoms. If the group-ID is that of an existing static +group, the group is used as the parent group of new, +internally-created dynamic group. In both cases, this new dynamic +group is named by appending '_REACT' to the group-ID, e.g. +nvt_grp_REACT. By specifying an existing group, you may thermostat +constant-topology parts of your system separately. The dynamic group +contains only non-reacting atoms at a given timestep, and therefore +should be used by a subsequent system-wide time integrator such as +nvt, npt, or nve, as shown in the second example above. The time +integration command should be placed after the fix bond/react command +due to the internal dynamic grouping performed by fix bond/react. NOTE: If the group-ID is an existing static group, react-group-IDs -should also be specified as this group, or a subset. +should also be specified as this static group, or a subset. NOTE: If the group-ID is previously unused, the internally created group applies to all atoms in the system, i.e. you should generally diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp index abb2f9f7d8..61616f667d 100644 --- a/src/USER-MISC/fix_bond_react.cpp +++ b/src/USER-MISC/fix_bond_react.cpp @@ -78,6 +78,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : fix1 = NULL; fix2 = NULL; + fix3 = NULL; if (narg < 8) error->all(FLERR,"Illegal fix bond/react command: " "too few arguments"); @@ -433,10 +434,8 @@ FixBondReact::~FixBondReact() if (id_fix1 == NULL && modify->nfix) modify->delete_fix(id_fix1); delete [] id_fix1; - if (custom_exclude_flag == 0) { - if (id_fix3 == NULL && modify->nfix) modify->delete_fix(id_fix3); - delete [] id_fix3; - } + if (id_fix3 == NULL && modify->nfix) modify->delete_fix(id_fix3); + delete [] id_fix3; } if (id_fix2 == NULL && modify->nfix) modify->delete_fix(id_fix2); @@ -512,14 +511,14 @@ void FixBondReact::post_constructor() ifix = modify->find_fix(id_fix3); if (ifix == -1) { char **newarg = new char*[6]; - newarg[0] = (char *) "bond_react_stabilization_internal"; + newarg[0] = (char *) id_fix3; newarg[1] = (char *) "all"; // group ID is ignored newarg[2] = (char *) "property/atom"; newarg[3] = (char *) "i_statted_tags"; newarg[4] = (char *) "ghost"; newarg[5] = (char *) "yes"; modify->add_fix(6,newarg); - fix2 = modify->fix[modify->nfix-1]; + fix3 = modify->fix[modify->nfix-1]; delete [] newarg; } @@ -527,17 +526,17 @@ void FixBondReact::post_constructor() statted_id = new char[len]; strcpy(statted_id,"statted_tags"); - // if static group exists, duplicate it, use duplicate as parent group - // original will be converted into dynamic per-atom property group - if (igroup != -1) { - char **newarg; - newarg = new char*[3]; - newarg[0] = (char *) "exclude_PARENT_group"; - newarg[1] = (char *) "union"; - newarg[2] = exclude_group; - group->assign(3,newarg); - delete [] newarg; - } + // if static group exists, use as parent group + // also, rename dynamic exclude_group by appending '_REACT' + char *exclude_PARENT_group; + int n = strlen(exclude_group) + 1; + exclude_PARENT_group = new char[n]; + strcpy(exclude_PARENT_group,exclude_group); + n += strlen("_REACT"); + delete [] exclude_group; + exclude_group = new char[n]; + strcpy(exclude_group,exclude_PARENT_group); + strcat(exclude_group,"_REACT"); group->find_or_create(exclude_group); char **newarg; @@ -545,16 +544,17 @@ void FixBondReact::post_constructor() newarg[0] = exclude_group; newarg[1] = (char *) "dynamic"; if (igroup == -1) newarg[2] = (char *) "all"; - else newarg[2] = (char *) "exclude_PARENT_group"; + else newarg[2] = (char *) exclude_PARENT_group; newarg[3] = (char *) "property"; newarg[4] = (char *) "statted_tags"; group->assign(5,newarg); delete [] newarg; + delete [] exclude_PARENT_group; // on to statted_tags (system-wide thermostat) // intialize per-atom statted_flags to 1 // (only if not already initialized by restart) - if (fix2->restart_reset != 1) { + if (fix3->restart_reset != 1) { int flag; int index = atom->find_custom("statted_tags",flag); int *i_statted_tags = atom->ivector[index]; diff --git a/src/USER-MISC/fix_bond_react.h b/src/USER-MISC/fix_bond_react.h index 472a02be1a..ca1f3bd20c 100644 --- a/src/USER-MISC/fix_bond_react.h +++ b/src/USER-MISC/fix_bond_react.h @@ -78,9 +78,9 @@ class FixBondReact : public Fix { class Molecule *onemol; // pre-reacted molecule template class Molecule *twomol; // post-reacted molecule template Fix *fix1; // nve/limit used to relax reaction sites - Fix *fix2; // properties/atom used to indicate 1) indicate relaxing atoms - // 2) system-wide thermostat - // 3) to which 'react' atom belongs + Fix *fix2; // properties/atom used to indicate 1) relaxing atoms + // 2) to which 'react' atom belongs + Fix *fix3; // property/atom used for system-wide thermostat class RanMars **random; class NeighList *list; From a37d718ed108d4f89afdee63340ec07ff3e52559 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Sat, 3 Nov 2018 12:01:00 -0600 Subject: [PATCH 59/72] update bond/react examples --- .../USER/misc/bond_react/nylon,6-6_melt/in.large_nylon_melt | 2 +- examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/examples/USER/misc/bond_react/nylon,6-6_melt/in.large_nylon_melt b/examples/USER/misc/bond_react/nylon,6-6_melt/in.large_nylon_melt index f2dc506dde..3982da799d 100644 --- a/examples/USER/misc/bond_react/nylon,6-6_melt/in.large_nylon_melt +++ b/examples/USER/misc/bond_react/nylon,6-6_melt/in.large_nylon_melt @@ -36,7 +36,7 @@ fix myrxns all bond/react stabilization yes statted_grp .03 & react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map # stable at 800K -fix 1 statted_grp nvt temp 800 800 100 +fix 1 statted_grp_REACT nvt temp 800 800 100 # in order to customize behavior of reacting atoms, # you can use the internally created 'bond_react_MASTER_group', like so: diff --git a/examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon b/examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon index 1f7e9c42b7..73cb2eb270 100644 --- a/examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon +++ b/examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon @@ -36,7 +36,7 @@ fix myrxns all bond/react stabilization yes statted_grp .03 & react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map & react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map -fix 1 statted_grp nvt temp 300 300 100 +fix 1 statted_grp_REACT nvt temp 300 300 100 fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 From cb8c51e353ed21b66dba71f906d57b6d72ac3c69 Mon Sep 17 00:00:00 2001 From: Gareth Tribello Date: Sat, 3 Nov 2018 18:13:28 +0000 Subject: [PATCH 60/72] Got rid of some of the hard-coded units in the plumed interface --- src/USER-PLUMED/fix_plumed.cpp | 46 +++++++++++++--------------------- 1 file changed, 17 insertions(+), 29 deletions(-) diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp index 831b7bef6e..7fa1d4c9a7 100644 --- a/src/USER-PLUMED/fix_plumed.cpp +++ b/src/USER-PLUMED/fix_plumed.cpp @@ -102,39 +102,27 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : // LAMMPS units wrt kj/mol - nm - ps // Set up units - if (force->boltz == 1.0) { + if(strcmp(update->unit_style,"lj") == 0) { // LAMMPS units lj p->cmd("setNaturalUnits"); } else { + // Conversion factor from LAMMPS energy units to kJ mol-1 (units of PLUMED) double energyUnits=1.0; - double lengthUnits=1.0; - double timeUnits=1.0; - if (force->boltz == 0.0019872067) { - // LAMMPS units real :: kcal/mol; angstrom; fs - energyUnits=4.184; - lengthUnits=0.1; - timeUnits=0.001; - } else if (force->boltz == 8.617343e-5) { - // LAMMPS units metal :: eV; angstrom; ps - energyUnits=96.48530749925792; - lengthUnits=0.1; - timeUnits=1.0; - } else if (force->boltz == 1.3806504e-23) { - // LAMMPS units si :: Joule, m; s - energyUnits=0.001; - lengthUnits=1.e-9; - timeUnits=1.e-12; - } else if (force->boltz == 1.3806504e-16) { - // LAMMPS units cgs :: erg; cms;, s - energyUnits=6.0221418e13; - lengthUnits=1.e-7; - timeUnits=1.e-12; - } else if (force->boltz == 3.16681534e-6) { - // LAMMPS units electron :: Hartree, bohr, fs - energyUnits=2625.5257; - lengthUnits=0.052917725; - timeUnits=0.001; - } else error->all(FLERR,"Odd LAMMPS units, plumed cannot work with that"); + // LAMMPS units real :: kcal/mol; + if (strcmp(update->unit_style,"real") == 0) energyUnits=4.184; + // LAMMPS units metal :: eV; + else if (strcmp(update->unit_style,"metal") == 0) energyUnits=96.48530749925792; + // LAMMPS units si :: Joule; + else if (strcmp(update->unit_style,"si") == 0) energyUnits=0.001; + // LAMMPS units cgs :: erg; + else if (strcmp(update->unit_style,"cgs") == 0) energyUnits=6.0221418e13; + // LAMMPS units electron :: Hartree; + else if (strcmp(update->unit_style,"electron") == 0) energyUnits=2625.5257; + else error->all(FLERR,"Odd LAMMPS units, plumed cannot work with that"); + // Conversion factor from LAMMPS length units to nm (units of PLUMED) + double lengthUnits=0.1/force->angstrom; + // Conversion factor from LAMMPS time unit to ps (units of PLUMED) + double timeUnits=0.001/force->femtosecond; p->cmd("setMDEnergyUnits",&energyUnits); p->cmd("setMDLengthUnits",&lengthUnits); p->cmd("setMDTimeUnits",&timeUnits); From 8cb665f013a4e212f0b79eb0e49c1a4f66fb7988 Mon Sep 17 00:00:00 2001 From: Gareth Tribello Date: Sun, 4 Nov 2018 10:21:28 +0000 Subject: [PATCH 61/72] Added functionality to throw error when time step changes and PLUMED is being used --- src/USER-PLUMED/fix_plumed.cpp | 5 +++++ src/USER-PLUMED/fix_plumed.h | 1 + 2 files changed, 6 insertions(+) diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp index 7fa1d4c9a7..8569a1dd4a 100644 --- a/src/USER-PLUMED/fix_plumed.cpp +++ b/src/USER-PLUMED/fix_plumed.cpp @@ -446,6 +446,11 @@ void FixPlumed::min_post_force(int vflag) post_force(vflag); } +void FixPlumed::reset_dt() +{ + error->all(FLERR,"cannot reset_dt within a fix plumed action"); +} + double FixPlumed::compute_scalar() { return bias; diff --git a/src/USER-PLUMED/fix_plumed.h b/src/USER-PLUMED/fix_plumed.h index bc1d5af034..fda14606bf 100644 --- a/src/USER-PLUMED/fix_plumed.h +++ b/src/USER-PLUMED/fix_plumed.h @@ -41,6 +41,7 @@ class FixPlumed : public Fix { void post_force_respa(int, int, int); void min_post_force(int); double compute_scalar(); + void reset_dt(); private: From a051d61e1fe382ff7cead7d4619e38713e1f277e Mon Sep 17 00:00:00 2001 From: Gareth Tribello Date: Sun, 4 Nov 2018 11:24:01 +0000 Subject: [PATCH 62/72] Added functionality to support fix modify for fix plumed --- src/USER-PLUMED/fix_plumed.cpp | 38 ++++++++++++++++++++++++++++++++++ src/USER-PLUMED/fix_plumed.h | 1 + 2 files changed, 39 insertions(+) diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp index 8569a1dd4a..57cd2b0fef 100644 --- a/src/USER-PLUMED/fix_plumed.cpp +++ b/src/USER-PLUMED/fix_plumed.cpp @@ -456,4 +456,42 @@ double FixPlumed::compute_scalar() return bias; } +int FixPlumed::modify_param(int narg, char **arg) +{ + if (strcmp(arg[0],"pe") == 0) { + if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); + modify->delete_compute(id_pe); delete [] id_pe; + int n = strlen(arg[1]) + 1; + id_pe = new char[n]; + strcpy(id_pe,arg[1]); + + int icompute = modify->find_compute(arg[1]); + if (icompute < 0) error->all(FLERR,"Could not find fix_modify potential energy ID"); + c_pe = modify->compute[icompute]; + + if (c_pe->peflag == 0) + error->all(FLERR,"Fix_modify plmd_pe ID does not compute potential energy"); + if (c_pe->igroup != 0 && comm->me == 0) + error->warning(FLERR,"Potential for fix PLUMED is not for group all"); + + return 2; + + } else if (strcmp(arg[0],"press") == 0) { + if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); + modify->delete_compute(id_press); delete [] id_press; + int n = strlen(arg[1]) + 1; + id_press = new char[n]; + strcpy(id_press,arg[1]); + + int icompute = modify->find_compute(arg[1]); + if (icompute < 0) error->all(FLERR,"Could not find fix_modify pressure ID"); + c_press = modify->compute[icompute]; + + if (c_press->pressflag == 0) + error->all(FLERR,"Fix_modify pressure ID does not compute pressure"); + + return 2; + } + return 0; +} diff --git a/src/USER-PLUMED/fix_plumed.h b/src/USER-PLUMED/fix_plumed.h index fda14606bf..cd101c3ac5 100644 --- a/src/USER-PLUMED/fix_plumed.h +++ b/src/USER-PLUMED/fix_plumed.h @@ -42,6 +42,7 @@ class FixPlumed : public Fix { void min_post_force(int); double compute_scalar(); void reset_dt(); + int modify_param(int narg, char **arg); private: From a3c0fe77267fcdf7c10bbc4b424337148e58790b Mon Sep 17 00:00:00 2001 From: Gareth Tribello Date: Sun, 4 Nov 2018 11:43:07 +0000 Subject: [PATCH 63/72] Added check on fix modify for PLUMED to ensures that virial is calculated for group all --- src/USER-PLUMED/fix_plumed.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp index 57cd2b0fef..087ec3d900 100644 --- a/src/USER-PLUMED/fix_plumed.cpp +++ b/src/USER-PLUMED/fix_plumed.cpp @@ -489,6 +489,8 @@ int FixPlumed::modify_param(int narg, char **arg) if (c_press->pressflag == 0) error->all(FLERR,"Fix_modify pressure ID does not compute pressure"); + if (c_press->igroup != 0 && comm->me == 0) + error->warning(FLERR,"Virial for fix PLUMED is not for group all"); return 2; } From a3ca177d20c964caba3e1e45959cedf5203a1162 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 4 Nov 2018 19:52:10 -0500 Subject: [PATCH 64/72] various small changes and reformatting - add memory usage estimator - test against varying number of atoms - test against non-consecutive atom tags - test for 32-bit overflow in number of atoms - test for 32-bit overflow in timestep - reduce tail correction error to warning - more LAMMPS style formatting of the source code - remove trailing whitespace - avoid leaking memory from allocated arrays for masses/charges/tags --- src/USER-PLUMED/fix_plumed.cpp | 156 +++++++++++++++++++++++---------- src/USER-PLUMED/fix_plumed.h | 2 + 2 files changed, 110 insertions(+), 48 deletions(-) diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp index 087ec3d900..bb8309cf93 100644 --- a/src/USER-PLUMED/fix_plumed.cpp +++ b/src/USER-PLUMED/fix_plumed.cpp @@ -12,7 +12,8 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Gareth Tribello (Queens U, Belfast) + Contributing authors: Gareth Tribello (Queens U, Belfast) + Pablo Piaggi (EPFL) ------------------------------------------------------------------------- */ #include @@ -56,11 +57,13 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : if (!atom->tag_enable) error->all(FLERR,"Fix plumed requires atom tags"); + if (atom->tag_consecutive() == 0) + error->all(FLERR,"Fix plumed requires consecutive atom IDs"); + if (igroup != 0 && comm->me == 0) error->warning(FLERR,"Fix group for fix plumed is not 'all'. " "Group will be ignored."); - p=new PLMD::Plumed; // Check API version @@ -106,29 +109,53 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : // LAMMPS units lj p->cmd("setNaturalUnits"); } else { - // Conversion factor from LAMMPS energy units to kJ mol-1 (units of PLUMED) + + // Conversion factor from LAMMPS energy units to kJ/mol (units of PLUMED) + double energyUnits=1.0; - // LAMMPS units real :: kcal/mol; - if (strcmp(update->unit_style,"real") == 0) energyUnits=4.184; - // LAMMPS units metal :: eV; - else if (strcmp(update->unit_style,"metal") == 0) energyUnits=96.48530749925792; - // LAMMPS units si :: Joule; - else if (strcmp(update->unit_style,"si") == 0) energyUnits=0.001; - // LAMMPS units cgs :: erg; - else if (strcmp(update->unit_style,"cgs") == 0) energyUnits=6.0221418e13; - // LAMMPS units electron :: Hartree; - else if (strcmp(update->unit_style,"electron") == 0) energyUnits=2625.5257; - else error->all(FLERR,"Odd LAMMPS units, plumed cannot work with that"); + + // LAMMPS units real :: kcal/mol; + + if (strcmp(update->unit_style,"real") == 0) { + energyUnits=4.184; + + // LAMMPS units metal :: eV; + + } else if (strcmp(update->unit_style,"metal") == 0) { + energyUnits=96.48530749925792; + + // LAMMPS units si :: Joule; + + } else if (strcmp(update->unit_style,"si") == 0) { + energyUnits=0.001; + + // LAMMPS units cgs :: erg; + + } else if (strcmp(update->unit_style,"cgs") == 0) { + energyUnits=6.0221418e13; + + // LAMMPS units electron :: Hartree; + + } else if (strcmp(update->unit_style,"electron") == 0) { + energyUnits=2625.5257; + + } else error->all(FLERR,"Fix plumed cannot handle your choice of units"); + // Conversion factor from LAMMPS length units to nm (units of PLUMED) + double lengthUnits=0.1/force->angstrom; + // Conversion factor from LAMMPS time unit to ps (units of PLUMED) + double timeUnits=0.001/force->femtosecond; + p->cmd("setMDEnergyUnits",&energyUnits); p->cmd("setMDLengthUnits",&lengthUnits); p->cmd("setMDTimeUnits",&timeUnits); } // Read fix parameters: + int next=0; for (int i=3;icmd("setMDEngine","LAMMPS"); - int natoms=int(atom->natoms); + if (atom->natoms > MAXSMALLINT) + error->all(FLERR,"Fix plumed can only handle up to 2.1 billion atoms"); + + natoms=int(atom->natoms); p->cmd("setNatoms",&natoms); double dt=update->dt; @@ -232,6 +262,9 @@ FixPlumed::~FixPlumed() delete p; modify->delete_compute(id_pe); modify->delete_compute(id_press); + delete[] masses; + delete[] charges; + delete[] gatindex; } int FixPlumed::setmask() @@ -249,8 +282,10 @@ void FixPlumed::init() { if (strcmp(update->integrate_style,"respa") == 0) nlevels_respa = ((Respa *) update->integrate)->nlevels; + // This avoids nan pressure if compute_pressure is called // in a setup method + for (int i=0;i<6;i++) virial[i] = 0.; } @@ -258,12 +293,12 @@ void FixPlumed::setup(int vflag) { // Here there is a crucial issue connected to constant pressure // simulations. The fix_nh will call the compute_pressure inside - // the setup method, that is executed once and for all at the - // beginning of the simulation. Since our fix has a contribution + // the setup method, that is executed once and for all at the + // beginning of the simulation. Since our fix has a contribution // to the virial, when this happens the variable virial must have // been calculated. In other words, the setup method of fix_plumed - // has to be executed first. This creates a race condition with the - // setup method of fix_nh. This is why in the constructor I check if + // has to be executed first. This creates a race condition with the + // setup method of fix_nh. This is why in the constructor I check if // nh fixes have already been called. if (strcmp(update->integrate_style,"verlet") == 0) post_force(vflag); @@ -283,21 +318,29 @@ void FixPlumed::min_setup(int vflag) void FixPlumed::post_force(int /* vflag */) { -// Check tag is enabled - if ( !atom->tag_enable ) error->all(FLERR,"to run PLUMED you must have tag_enable==1"); int update_gatindex=0; -// Try to find out if the domain decomposition has been updated: - if (nlocal!=atom->nlocal) { + + if (natoms != int(atom->natoms)) + error->all(FLERR,"Fix plumed does not support simulations with varying " + "numbers of atoms"); + + // Try to find out if the domain decomposition has been updated: + + if (nlocal != atom->nlocal) { + if (charges) delete [] charges; if (masses) delete [] masses; if (gatindex) delete [] gatindex; + nlocal=atom->nlocal; gatindex=new int [nlocal]; masses=new double [nlocal]; charges=new double [nlocal]; update_gatindex=1; + } else { + for (int i=0;itag[i]-1) { update_gatindex=1; @@ -307,11 +350,12 @@ void FixPlumed::post_force(int /* vflag */) } MPI_Allreduce(MPI_IN_PLACE,&update_gatindex,1,MPI_INT,MPI_SUM,world); -// In case it has been updated, rebuild the local mass/charges array -// and tell plumed about the change: + // In case it has been updated, rebuild the local mass/charges array + // and tell plumed about the change: + if (update_gatindex) { for (int i=0;itag[i]-1; - // Get masses + // Get masses if (atom->rmass_flag) { for (int i=0;irmass[i]; } else { @@ -328,7 +372,7 @@ void FixPlumed::post_force(int /* vflag */) } -// set up local virial/box. plumed uses full 3x3 matrices + // set up local virial/box. plumed uses full 3x3 matrices double plmd_virial[3][3]; for (int i=0;i<3;i++) for (int j=0;j<3;j++) plmd_virial[i][j]=0.0; double box[3][3]; @@ -339,21 +383,26 @@ void FixPlumed::post_force(int /* vflag */) box[2][1]=domain->h[3]; box[2][0]=domain->h[4]; box[1][0]=domain->h[5]; + // Make initial of virial of this fix zero - // The following line is very important, otherwise the compute pressure will include + // The following line is very important, otherwise + // the compute pressure will include for (int i=0;i<6;++i) virial[i] = 0.; -// local variable with timestep: - int step=update->ntimestep; + // local variable with timestep: + if (update->ntimestep > MAXSMALLINT) + error->all(FLERR,"Fix plumed can only handle up to 2.1 billion timesteps"); + int step=int(update->ntimestep); -// pass all pointers to plumed: + // pass all pointers to plumed: p->cmd("setStep",&step); p->cmd("setPositions",&atom->x[0][0]); p->cmd("setBox",&box[0][0]); p->cmd("setForces",&atom->f[0][0]); p->cmd("setMasses",&masses[0]); - if (atom->q) p->cmd("setCharges",&charges[0]); + p->cmd("setCharges",&charges[0]); p->cmd("getBias",&bias); + // Pass virial to plumed // If energy is needed virial_plmd is equal to Lammps' virial // If energy is not needed virial_plmd is initialized to zero @@ -369,30 +418,37 @@ void FixPlumed::post_force(int /* vflag */) double *virial_lmp; if (plumedNeedsEnergy) { // Error if tail corrections are included - if (force->pair && force->pair->tail_flag) - error->all(FLERR,"Tail corrections to the pair potential included." - " The energy cannot be biased in this case." - " Remove the tail corrections by removing the" - " command: pair_modify tail yes"); + if (force->pair && force->pair->tail_flag && comm->me == 0) + error->warning(FLERR,"Tail corrections to the pair potential included." + " The energy cannot be biased correctly in this case." + " Remove the tail corrections by removing the" + " command: pair_modify tail yes"); + // compute the potential energy double pot_energy = 0.; c_pe->compute_scalar(); pot_energy = c_pe->scalar; + // Divide energy by number of processes // Plumed wants it this way int nprocs; MPI_Comm_size(world,&nprocs); pot_energy /= nprocs; p->cmd("setEnergy",&pot_energy); + // Compute pressure due to the virial (no kinetic energy term!) c_press->compute_vector(); virial_lmp = c_press->vector; - // Check if pressure is finite - if (!std::isfinite(virial_lmp[0]) || !std::isfinite(virial_lmp[1]) || !std::isfinite(virial_lmp[2]) - || !std::isfinite(virial_lmp[3]) || !std::isfinite(virial_lmp[4]) || !std::isfinite(virial_lmp[5])) + + // Check if pressure is finite + if (!std::isfinite(virial_lmp[0]) || !std::isfinite(virial_lmp[1]) + || !std::isfinite(virial_lmp[2]) || !std::isfinite(virial_lmp[3]) + || !std::isfinite(virial_lmp[4]) || !std::isfinite(virial_lmp[5])) error->all(FLERR,"Non-numeric virial - Plumed cannot work with that"); + // Convert pressure to virial per number of MPI processes // From now on all virials are divided by the number of MPI processes + double nktv2p = force->nktv2p; double inv_volume; if (domain->dimension == 3) { @@ -415,12 +471,12 @@ void FixPlumed::post_force(int /* vflag */) // do the real calculation: p->cmd("performCalc"); -// retransform virial to lammps representation and assign it to this fix's virial. -// Plumed is giving back the full virial and therefore we have to subtract the -// initial virial i.e. virial_lmp. -// The vector virial contains only the contribution added by plumed -// The calculation of the pressure will be done by a compute pressure and will -// include this contribution. + // retransform virial to lammps representation and assign it to this + // fix's virial. Plumed is giving back the full virial and therefore + // we have to subtract the initial virial i.e. virial_lmp. + // The vector virial contains only the contribution added by plumed. + // The calculation of the pressure will be done by a compute pressure + // and will include this contribution. virial[0] = -plmd_virial[0][0]-virial_lmp[0]; virial[1] = -plmd_virial[1][1]-virial_lmp[1]; virial[2] = -plmd_virial[2][2]-virial_lmp[2]; @@ -430,7 +486,7 @@ void FixPlumed::post_force(int /* vflag */) // Ask for the computes in the next time step // such that the virial and energy are tallied. - // This should be changed to something that triggers the + // This should be changed to something that triggers the // calculation only if plumed needs it. c_pe->addstep(update->ntimestep+1); c_press->addstep(update->ntimestep+1); @@ -448,7 +504,7 @@ void FixPlumed::min_post_force(int vflag) void FixPlumed::reset_dt() { - error->all(FLERR,"cannot reset_dt within a fix plumed action"); + error->all(FLERR,"Cannot change the time step when fix plumed is active"); } double FixPlumed::compute_scalar() @@ -497,3 +553,7 @@ int FixPlumed::modify_param(int narg, char **arg) return 0; } +double FixPlumed::memory_usage() +{ + return double((8+8+4)*atom->nlocal); +} diff --git a/src/USER-PLUMED/fix_plumed.h b/src/USER-PLUMED/fix_plumed.h index cd101c3ac5..e20633fadc 100644 --- a/src/USER-PLUMED/fix_plumed.h +++ b/src/USER-PLUMED/fix_plumed.h @@ -43,11 +43,13 @@ class FixPlumed : public Fix { double compute_scalar(); void reset_dt(); int modify_param(int narg, char **arg); + double memory_usage(); private: PLMD::Plumed *p; // pointer to plumed object int nlocal; // number of atoms local to this process + int natoms; // total number of atoms int *gatindex; // array of atom indexes local to this process double *masses; // array of masses for local atoms double *charges; // array of charges for local atoms From 6d1ea2d0b1ff2086b700cc3d6554584fac59b85d Mon Sep 17 00:00:00 2001 From: jrgissing Date: Mon, 5 Nov 2018 00:46:53 -0700 Subject: [PATCH 65/72] broke smooth restarts at some point. fixed --- src/USER-MISC/fix_bond_react.cpp | 22 ++++++++++------------ 1 file changed, 10 insertions(+), 12 deletions(-) diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp index 61616f667d..a7b85e92d3 100644 --- a/src/USER-MISC/fix_bond_react.cpp +++ b/src/USER-MISC/fix_bond_react.cpp @@ -486,18 +486,16 @@ void FixBondReact::post_constructor() // create master_group if not already existing // NOTE: limit_tags and react_tags automaticaly intitialized to zero (unless read from restart) - if (group->find(master_group) == -1) { - group->find_or_create(master_group); - char **newarg; - newarg = new char*[5]; - newarg[0] = master_group; - newarg[1] = (char *) "dynamic"; - newarg[2] = (char *) "all"; - newarg[3] = (char *) "property"; - newarg[4] = (char *) "limit_tags"; - group->assign(5,newarg); - delete [] newarg; - } + group->find_or_create(master_group); + char **newarg; + newarg = new char*[5]; + newarg[0] = master_group; + newarg[1] = (char *) "dynamic"; + newarg[2] = (char *) "all"; + newarg[3] = (char *) "property"; + newarg[4] = (char *) "limit_tags"; + group->assign(5,newarg); + delete [] newarg; if (stabilization_flag == 1) { int igroup = group->find(exclude_group); From ab7aa9dfdabfb6b3e4adf68a9f9e8aef931c6380 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Mon, 5 Nov 2018 00:49:33 -0700 Subject: [PATCH 66/72] correction to fix group property doc --- doc/src/group.txt | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/doc/src/group.txt b/doc/src/group.txt index 8472677372..256c4ed7f5 100644 --- a/doc/src/group.txt +++ b/doc/src/group.txt @@ -225,8 +225,7 @@ atomfile-style variable. The variable is evaluated and atoms whose per-atom values are 0.0, are removed from the dynamic group. If the {property} keyword is used, the per-atom property name must be a previously defined per-atom property. The per-atom property is evaluated and atoms whose -values are 0.0 are removed from the dynamic group, otherwise they -are added to the group. +values are 0.0 are removed from the dynamic group. The assignment of atoms to a dynamic group is done at the beginning of each run and on every timestep that is a multiple of {N}, which is the From 58d2f0cc575d2e2cefc722eba7f8b9da39304cb5 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Mon, 5 Nov 2018 05:55:31 -0700 Subject: [PATCH 67/72] cmake: fix linking again plumed --- cmake/CMakeLists.txt | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 89eb9df257..2e2e316ee5 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -532,19 +532,19 @@ if(PKG_USER-PLUMED) if(DOWNLOAD_PLUMED) include(ExternalProject) ExternalProject_Add(plumed_build - URL https://github.com/plumed/plumed2/releases/download/v2.4.3/plumed-2.4.3.tgz - URL_MD5 bed9c88c8c635b269c1cd4a0598a2934 + URL https://github.com/plumed/plumed2/releases/download/v2.4.3/plumed-src-2.4.3.tgz + URL_MD5 b1be7c48971627febc11c61b70767fc5 BUILD_IN_SOURCE 1 CONFIGURE_COMMAND /configure --prefix= $<$:--with-pic> ) ExternalProject_get_property(plumed_build INSTALL_DIR) set(PLUMED_INSTALL_DIR ${INSTALL_DIR}) list(APPEND LAMMPS_DEPS plumed_build) - list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.so) + list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumedWrapper.a ${CMAKE_DL_LIBS}) set(PLUMED_INCLUDE_DIRS "${PLUMED_INSTALL_DIR}/include") else() find_package(PkgConfig REQUIRED) - pkg_check_modules(PLUMED plumed REQUIRED) + pkg_check_modules(PLUMED plumedWrapper REQUIRED) list(APPEND LAMMPS_LINK_LIBS ${PLUMED_LDFLAGS}) endif() include_directories(${PLUMED_INCLUDE_DIRS}) From ce7f76de1d216156bf390c4a19a431b2129c9309 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Mon, 5 Nov 2018 07:39:23 -0700 Subject: [PATCH 68/72] cmake: switch plumed to full static mode --- cmake/CMakeLists.txt | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 2e2e316ee5..9559cb8a41 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -528,6 +528,7 @@ if(PKG_USER-SCAFACOS) endif() if(PKG_USER-PLUMED) + find_package(GSL REQUIRED) option(DOWNLOAD_PLUMED "Download Plumed (instead of using the system's one)" OFF) if(DOWNLOAD_PLUMED) include(ExternalProject) @@ -540,12 +541,14 @@ if(PKG_USER-PLUMED) ExternalProject_get_property(plumed_build INSTALL_DIR) set(PLUMED_INSTALL_DIR ${INSTALL_DIR}) list(APPEND LAMMPS_DEPS plumed_build) - list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumedWrapper.a ${CMAKE_DL_LIBS}) + list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/plumed/obj/kernel.o + ${PLUMED_INSTALL_DIR}/lib/plumed/obj/PlumedStatic.o ${GSL_LIBRARIES} ${CMAKE_DL_LIBS}) set(PLUMED_INCLUDE_DIRS "${PLUMED_INSTALL_DIR}/include") else() find_package(PkgConfig REQUIRED) - pkg_check_modules(PLUMED plumedWrapper REQUIRED) - list(APPEND LAMMPS_LINK_LIBS ${PLUMED_LDFLAGS}) + pkg_check_modules(PLUMED plumed REQUIRED) + include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.static) + list(APPEND LAMMPS_LINK_LIBS ${PLUMED_LOAD}) endif() include_directories(${PLUMED_INCLUDE_DIRS}) endif() From 7ed6cab04051fc1f0caa62b18068b9df053314cf Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 5 Nov 2018 20:35:43 -0500 Subject: [PATCH 69/72] do not generate illegal dihedrals, e.g. from 3-membered rings --- tools/msi2lmp/src/MakeLists.c | 4 ++-- tools/msi2lmp/src/msi2lmp.c | 2 ++ tools/msi2lmp/src/msi2lmp.h | 2 +- 3 files changed, 5 insertions(+), 3 deletions(-) diff --git a/tools/msi2lmp/src/MakeLists.c b/tools/msi2lmp/src/MakeLists.c index 19924386de..44b9bdd0af 100644 --- a/tools/msi2lmp/src/MakeLists.c +++ b/tools/msi2lmp/src/MakeLists.c @@ -363,7 +363,7 @@ int count_dihedrals() if (i != k) { for (ll=0; ll < atoms[k].no_connect; ll++) { l = atoms[k].conn_no[ll]; - if (l != j) n++; + if ((l != j) && (i != l)) n++ } } } @@ -391,7 +391,7 @@ void build_dihedrals_list() if (i != k) { for (ll=0; ll < atoms[k].no_connect; ll++) { l = atoms[k].conn_no[ll]; - if (l != j) { + if ((l != j) && (i != l)) { dihedrals[n ].type = 0; dihedrals[n ].members[0] = i; dihedrals[n ].members[1] = j; diff --git a/tools/msi2lmp/src/msi2lmp.c b/tools/msi2lmp/src/msi2lmp.c index b0bc7815ba..efc929639a 100644 --- a/tools/msi2lmp/src/msi2lmp.c +++ b/tools/msi2lmp/src/msi2lmp.c @@ -2,6 +2,8 @@ * * msi2lmp.exe * +* v3.9.9 AK- Teach msi2lmp to not generate dihedrals with identical 1-4 atoms +* * v3.9.8 AK- Improved whitespace handling in parsing topology and force * field files to avoid bogus warnings about type name truncation * diff --git a/tools/msi2lmp/src/msi2lmp.h b/tools/msi2lmp/src/msi2lmp.h index 4716f719d6..c9b1984444 100644 --- a/tools/msi2lmp/src/msi2lmp.h +++ b/tools/msi2lmp/src/msi2lmp.h @@ -36,7 +36,7 @@ # include -#define MSI2LMP_VERSION "v3.9.8 / 06 Oct 2016" +#define MSI2LMP_VERSION "v3.9.9 / 05 Nov 2018" #define PI_180 0.01745329251994329576 From cb828e957989c2d8af5ebc38c37c929aa5440e9c Mon Sep 17 00:00:00 2001 From: araven Date: Tue, 6 Nov 2018 07:48:47 +0100 Subject: [PATCH 70/72] update reference --- src/SPIN/fix_nve_spin.cpp | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index 898eb95396..7d96aca6d4 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -60,8 +60,11 @@ static const char cite_fix_nve_spin[] = "dynamics and molecular dynamics},\n" "author={Tranchida, J and Plimpton, SJ and Thibaudeau, P and Thompson, AP},\n" "journal={Journal of Computational Physics},\n" + "volume={372},\n" + "pages={406-425},\n" "year={2018},\n" "publisher={Elsevier}\n" + "doi={10.1016/j.jcp.2018.06.042}\n" "}\n\n"; enum{NONE}; From 562296bdb7ae475cfcdb223d9765bc3a19cf8775 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Tue, 6 Nov 2018 19:44:35 +0000 Subject: [PATCH 71/72] Updated link to preprint article --- doc/src/fix_nve_dot.txt | 6 ++++-- doc/src/fix_nve_dotc_langevin.txt | 6 ++++-- 2 files changed, 8 insertions(+), 4 deletions(-) diff --git a/doc/src/fix_nve_dot.txt b/doc/src/fix_nve_dot.txt index 06140c2d37..3112b586d1 100644 --- a/doc/src/fix_nve_dot.txt +++ b/doc/src/fix_nve_dot.txt @@ -36,8 +36,8 @@ The command is equivalent to the "fix nve"_fix_nve.html. The particles are always considered to have a finite size. An example input file can be found in /examples/USER/cgdna/examples/duplex1/. -A technical report with more information on this integrator can be found -"here"_PDF/USER-CGDNA-overview.pdf. +Further details of the implementation and stability of the integrator are contained in "(Henrich)"_#Henrich3. +The preprint version of the article can be found "here"_PDF/USER-CGDNA.pdf. :line @@ -59,3 +59,5 @@ See the "Build package"_Build_package.html doc page for more info. [(Davidchack)] R.L Davidchack, T.E. Ouldridge, and M.V. Tretyakov. J. Chem. Phys. 142, 144114 (2015). :link(Miller1) [(Miller)] T. F. Miller III, M. Eleftheriou, P. Pattnaik, A. Ndirango, G. J. Martyna, J. Chem. Phys., 116, 8649-8659 (2002). +:link(Henrich3) +[(Henrich)] O. Henrich, Y. A. Gutierrez-Fosado, T. Curk, T. E. Ouldridge, Eur. Phys. J. E 41, 57 (2018). diff --git a/doc/src/fix_nve_dotc_langevin.txt b/doc/src/fix_nve_dotc_langevin.txt index 7339f251ad..bb59a8423c 100644 --- a/doc/src/fix_nve_dotc_langevin.txt +++ b/doc/src/fix_nve_dotc_langevin.txt @@ -114,8 +114,8 @@ The scale factor after the {angmom} keyword gives the ratio of the rotational to the translational friction coefficient. An example input file can be found in /examples/USER/cgdna/examples/duplex2/. -A technical report with more information on this integrator can be found -"here"_PDF/USER-CGDNA-overview.pdf. +Further details of the implementation and stability of the integrators are contained in "(Henrich)"_#Henrich4. +The preprint version of the article can be found "here"_PDF/USER-CGDNA.pdf. :line @@ -139,3 +139,5 @@ See the "Build package"_Build_package.html doc page for more info. [(Miller)] T. F. Miller III, M. Eleftheriou, P. Pattnaik, A. Ndirango, G. J. Martyna, J. Chem. Phys., 116, 8649-8659 (2002). :link(Dunweg3) [(Dunweg)] B. Dunweg, W. Paul, Int. J. Mod. Phys. C, 2, 817-27 (1991). +:link(Henrich4) +[(Henrich)] O. Henrich, Y. A. Gutierrez-Fosado, T. Curk, T. E. Ouldridge, Eur. Phys. J. E 41, 57 (2018). From 84fcf01bedcdc4f7586aaa1b95988427386d8d2c Mon Sep 17 00:00:00 2001 From: jrgissing Date: Tue, 6 Nov 2018 19:59:22 -0700 Subject: [PATCH 72/72] bond/react: allow custom update of charges near template edges also, fixes a bug introduced in PR #1189, when not using stabilization --- doc/src/fix_bond_react.txt | 32 ++++++++++----- src/USER-MISC/fix_bond_react.cpp | 67 ++++++++++++++++++++++++++------ src/USER-MISC/fix_bond_react.h | 4 +- 3 files changed, 82 insertions(+), 21 deletions(-) diff --git a/doc/src/fix_bond_react.txt b/doc/src/fix_bond_react.txt index fc08a9b14e..e88bd198f3 100644 --- a/doc/src/fix_bond_react.txt +++ b/doc/src/fix_bond_react.txt @@ -44,7 +44,8 @@ react = mandatory argument indicating new reaction specification :l timesteps = number of timesteps to apply internally created nve/limit.html {update_edges} value = {none} or {charges} :l none = do not update topology near the edges of reaction templates - charges = update atomic charges of all atoms in reaction templates :pre + charges = update atomic charges of all atoms in reaction templates + custom = force the update of user-specified atomic charges :pre :ule [Examples:] @@ -201,23 +202,30 @@ A discussion of correctly handling this is also provided on the The map file is a text document with the following format: A map file has a header and a body. The header of map file the -contains one mandatory keyword and one optional keyword. The mandatory -keyword is 'equivalences' and the optional keyword is 'edgeIDs': +contains one mandatory keyword and two optional keywords. The mandatory +keyword is 'equivalences' and the optional keywords are 'edgeIDs' and +'customIDs': N {equivalences} = # of atoms N in the reaction molecule templates -N {edgeIDs} = # of edge atoms N in the pre-reacted molecule template :pre +N {edgeIDs} = # of edge atoms N in the pre-reacted molecule template +N {customIDs} = # of atoms N that are specified for a custom update :pre -The body of the map file contains two mandatory sections and one -optional section. The first mandatory section begins with the keyword +The body of the map file contains two mandatory sections and two +optional sections. The first mandatory section begins with the keyword 'BondingIDs' and lists the atom IDs of the bonding atom pair in the pre-reacted molecule template. The second mandatory section begins with the keyword 'Equivalences' and lists a one-to-one correspondence between atom IDs of the pre- and post-reacted templates. The first column is an atom ID of the pre-reacted molecule template, and the second column is the corresponding atom ID of the post-reacted -molecule template. The optional section begins with the keyword +molecule template. The first optional section begins with the keyword 'EdgeIDs' and lists the atom IDs of edge atoms in the pre-reacted -molecule template. +molecule template. The second optional section begins with the keyword +'Custom Edges' and allows for forcing the update of a specific atom's +atomic charge. The first column is the ID of an atom near the edge of +the pre-reacted molecule template, and the value of the second column +is either 'none' or 'charges.' Further details are provided in the +discussion of the 'update_edges' keyword. A sample map file is given below: @@ -282,7 +290,13 @@ The {update_edges} keyword can increase the number of atoms whose atomic charges are updated, when the pre-reaction template contains edge atoms. When the value is set to 'charges,' all atoms' atomic charges are updated to those specified by the post-reaction template, -including atoms near the edge of reaction templates. +including atoms near the edge of reaction templates. When the value is +set to 'custom,' an additional section must be included in the map +file that specifies whether to update charges, on a per-atom basis. +The format of this section is detailed above. Listing a pre-reaction +atom ID with a value of 'charges' will force the update of the atom's +charge, even if it is near a template edge. Atoms not near a template +edge are unaffected by this setting. In order to produce the most physical behavior, this 'reaction site equilibration time' should be tuned to be as small as possible while diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp index a7b85e92d3..394be64460 100644 --- a/src/USER-MISC/fix_bond_react.cpp +++ b/src/USER-MISC/fix_bond_react.cpp @@ -255,7 +255,10 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg],"update_edges") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix bond/react command: " "'update_edges' has too few arguments"); - if (strcmp(arg[iarg+1],"charges") == 0) update_edges_flag[rxn] = 1; + if (strcmp(arg[iarg+1],"none") == 0) update_edges_flag[rxn] = 0; + else if (strcmp(arg[iarg+1],"charges") == 0) update_edges_flag[rxn] = 1; + else if (strcmp(arg[iarg+1],"custom") == 0) update_edges_flag[rxn] = 2; + else error->all(FLERR,"Illegal value for 'update_edges' keyword'"); iarg += 2; } else error->all(FLERR,"Illegal fix bond/react command: unknown keyword"); } @@ -271,11 +274,16 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : memory->create(reverse_equiv,max_natoms,2,nreacts,"bond/react:reverse_equiv"); memory->create(edge,max_natoms,nreacts,"bond/react:edge"); memory->create(landlocked_atoms,max_natoms,nreacts,"bond/react:landlocked_atoms"); + memory->create(custom_edges,max_natoms,nreacts,"bond/react:custom_edges"); for (int j = 0; j < nreacts; j++) - for (int i = 0; i < max_natoms; i++) edge[i][j] = 0; + for (int i = 0; i < max_natoms; i++) { + edge[i][j] = 0; + if (update_edges_flag[j] == 1) custom_edges[i][j] = 1; + else custom_edges[i][j] = 0; + } - // read all superimpose files afterward + // read all map files afterward for (int i = 0; i < nreacts; i++) { open(files[i]); onemol = atom->molecules[unreacted_mol[i]]; @@ -384,6 +392,7 @@ FixBondReact::~FixBondReact() memory->destroy(edge); memory->destroy(equivalences); memory->destroy(reverse_equiv); + memory->destroy(custom_edges); memory->destroy(nevery); memory->destroy(cutsq); @@ -1854,8 +1863,11 @@ void FixBondReact::limit_bond(int limit_bond_mode) int index1 = atom->find_custom("limit_tags",flag); int *i_limit_tags = atom->ivector[index1]; - int index2 = atom->find_custom(statted_id,flag); - int *i_statted_tags = atom->ivector[index2]; + int *i_statted_tags; + if (stabilization_flag == 1) { + int index2 = atom->find_custom(statted_id,flag); + i_statted_tags = atom->ivector[index2]; + } int index3 = atom->find_custom("react_tags",flag); int *i_react_tags = atom->ivector[index3]; @@ -1863,7 +1875,7 @@ void FixBondReact::limit_bond(int limit_bond_mode) for (int i = 0; i < temp_limit_num; i++) { // update->ntimestep could be 0. so add 1 throughout i_limit_tags[atom->map(temp_limit_glove[i])] = update->ntimestep + 1; - i_statted_tags[atom->map(temp_limit_glove[i])] = 0; + if (stabilization_flag == 1) i_statted_tags[atom->map(temp_limit_glove[i])] = 0; i_react_tags[atom->map(temp_limit_glove[i])] = rxnID; } @@ -1884,8 +1896,11 @@ void FixBondReact::unlimit_bond() int index1 = atom->find_custom("limit_tags",flag); int *i_limit_tags = atom->ivector[index1]; - int index2 = atom->find_custom(statted_id,flag); - int *i_statted_tags = atom->ivector[index2]; + int *i_statted_tags; + if (stabilization_flag == 1) { + int index2 = atom->find_custom(statted_id,flag); + i_statted_tags = atom->ivector[index2]; + } int index3 = atom->find_custom("react_tags",flag); int *i_react_tags = atom->ivector[index3]; @@ -1895,7 +1910,7 @@ void FixBondReact::unlimit_bond() // first '1': indexing offset, second '1': for next step if (i_limit_tags[i] != 0 && (update->ntimestep + 1 - i_limit_tags[i]) > limit_duration[i_react_tags[i]]) { // + 1 i_limit_tags[i] = 0; - i_statted_tags[i] = 1; + if (stabilization_flag == 1) i_statted_tags[i] = 1; i_react_tags[i] = 0; } } @@ -2077,7 +2092,7 @@ void FixBondReact::update_everything() twomol = atom->molecules[reacted_mol[rxnID]]; for (int j = 0; j < twomol->natoms; j++) { int jj = equivalences[j][1][rxnID]-1; - if ((landlocked_atoms[j][rxnID] == 1 || update_edges_flag[rxnID] == 1) && + if ((landlocked_atoms[j][rxnID] == 1 || custom_edges[jj][rxnID] == 1) && atom->map(update_mega_glove[jj+1][i]) >= 0 && atom->map(update_mega_glove[jj+1][i]) < nlocal) { type[atom->map(update_mega_glove[jj+1][i])] = twomol->type[j]; @@ -2520,6 +2535,7 @@ void FixBondReact::read(int myrxn) if (strstr(line,"edgeIDs")) sscanf(line,"%d",&nedge); else if (strstr(line,"equivalences")) sscanf(line,"%d",&nequivalent); + else if (strstr(line,"customIDs")) sscanf(line,"%d",&ncustom); else break; } @@ -2532,7 +2548,7 @@ void FixBondReact::read(int myrxn) // loop over sections of superimpose file - int equivflag = 0, edgeflag = 0, bondflag = 0; + int equivflag = 0, edgeflag = 0, bondflag = 0, customedgesflag = 0; while (strlen(keyword)) { if (strcmp(keyword,"BondingIDs") == 0) { bondflag = 1; @@ -2546,6 +2562,9 @@ void FixBondReact::read(int myrxn) } else if (strcmp(keyword,"Equivalences") == 0) { equivflag = 1; Equivalences(line, myrxn); + } else if (strcmp(keyword,"Custom Edges") == 0) { + customedgesflag = 1; + CustomEdges(line, myrxn); } else error->one(FLERR,"Unknown section in superimpose file"); parse_keyword(1,line,keyword); @@ -2555,6 +2574,12 @@ void FixBondReact::read(int myrxn) // error check if (bondflag == 0 || equivflag == 0) error->all(FLERR,"Superimpose file missing BondingIDs or Equivalences section\n"); + + if (update_edges_flag[myrxn] == 2 && customedgesflag == 0) + error->all(FLERR,"Map file must have a Custom Edges section when using 'update_edges custom'\n"); + + if (update_edges_flag[myrxn] != 2 && customedgesflag == 1) + error->all(FLERR,"Specify 'update_edges custom' to include Custom Edges section in map file\n"); } void FixBondReact::EdgeIDs(char *line, int myrxn) @@ -2585,6 +2610,26 @@ void FixBondReact::Equivalences(char *line, int myrxn) } } +void FixBondReact::CustomEdges(char *line, int myrxn) +{ + // 0 for 'none', 1 for 'charges' + + int tmp; + int n = MAX(strlen("none"),strlen("charges")) + 1; + char *edgemode = new char[n]; + for (int i = 0; i < ncustom; i++) { + readline(line); + sscanf(line,"%d %s",&tmp,edgemode); + if (strcmp(edgemode,"none") == 0) + custom_edges[tmp-1][myrxn] = 0; + else if (strcmp(edgemode,"charges") == 0) + custom_edges[tmp-1][myrxn] = 1; + else + error->one(FLERR,"Illegal value in 'Custom Edges' section of map file"); + } + delete [] edgemode; +} + void FixBondReact::open(char *file) { fp = fopen(file,"r"); diff --git a/src/USER-MISC/fix_bond_react.h b/src/USER-MISC/fix_bond_react.h index ca1f3bd20c..d54ab7c385 100644 --- a/src/USER-MISC/fix_bond_react.h +++ b/src/USER-MISC/fix_bond_react.h @@ -101,7 +101,7 @@ class FixBondReact : public Fix { int *ibonding,*jbonding; int *closeneigh; // indicates if bonding atoms of a rxn are 1-2, 1-3, or 1-4 neighbors - int nedge,nequivalent; // number of edge, equivalent atoms in mapping file + int nedge,nequivalent,ncustom; // number of edge, equivalent, custom atoms in mapping file int attempted_rxn; // there was an attempt! int *local_rxn_count; int *ghostly_rxn_count; @@ -115,6 +115,7 @@ class FixBondReact : public Fix { int ***equivalences; // relation between pre- and post-reacted templates int ***reverse_equiv; // re-ordered equivalences int **landlocked_atoms; // all atoms at least three bonds away from edge atoms + int **custom_edges; // atoms in molecule templates with incorrect valences int **nxspecial,**onemol_nxspecial,**twomol_nxspecial; // full number of 1-4 neighbors tagint **xspecial,**onemol_xspecial,**twomol_xspecial; // full 1-4 neighbor list @@ -136,6 +137,7 @@ class FixBondReact : public Fix { void read(int); void EdgeIDs(char *,int); void Equivalences(char *,int); + void CustomEdges(char *,int); void make_a_guess (); void neighbor_loop();