From fd4262805d2e3b7fd7c303845d3e93ab57bab4df Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 16 Nov 2018 15:48:35 -0500 Subject: [PATCH 01/20] for enabling MPIIO we also need to set -DLMP_MPIIO --- cmake/CMakeLists.txt | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 253cee6465..230168500d 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -791,6 +791,13 @@ foreach(PKG ${DEFAULT_PACKAGES}) endif() endforeach() +# packages that need defines set +foreach(PKG MPIIO) + if(PKG_${PKG}) + add_definitions(-DLMP_${PKG}) + endif() +endforeach() + # dedicated check for entire contents of accelerator packages foreach(PKG ${ACCEL_PACKAGES}) set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG}) From a66384cfea3c10f7e7b57a69b6531ee9c18edaa9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 16 Nov 2018 16:27:05 -0500 Subject: [PATCH 02/20] update github tutorial/howto for recent changes in the development workflow --- doc/src/Howto_github.txt | 44 ++++++++++++++++++++++++++++++++++++---- 1 file changed, 40 insertions(+), 4 deletions(-) diff --git a/doc/src/Howto_github.txt b/doc/src/Howto_github.txt index 720b3317f0..3c2b9ac8c5 100644 --- a/doc/src/Howto_github.txt +++ b/doc/src/Howto_github.txt @@ -254,20 +254,53 @@ them, or if a developer has requested that something needs to be changed before the feature can be accepted into the official LAMMPS version. After each push, the automated checks are run again. +[Labels] + +LAMMPS developers may add labels to your pull request to assign it to +categories (mostly for bookkeeping purposes), but a few of them are +important: needs_work, work_in_progress, test-for-regression, and +full-regression-test. The first two indicate, that your pull request +is not considered to be complete. With "needs_work" the burden is on +exclusively on you; while "work_in_progress" can also mean, that a +LAMMPS developer may want to add changes. Please watch the comments +to the pull requests. The two "test" labels are used to trigger +extended tests before the code is merged. This is sometimes done by +LAMMPS developers, if they suspect that there may be some subtle +side effects from your changes. It is not done by default, because +those tests are very time consuming. + +[Reviews] + +As of Summer 2018, a pull request needs at least 1 approving review +from a LAMMPS developer with write access to the repository. +In case your changes touch code that certain developers are associated +with, they are auto-requested by the GitHub software. Those associations +are set in the file +".github/CODEOWNERS"_https://github.com/lammps/lammps/blob/master/.github/CODEOWNERS +Thus if you want to be automatically notified to review when anybody +changes files or packages, that you have contributed to LAMMPS, you can +add suitable patterns to that file, or a LAMMPS developer may add you. + +Otherwise, you can also manually request reviews from specific developers, +or LAMMPS developers - in their assessment of your pull request - may +determine who else should be reviewing your contribution and add that person. +Through reviews, LAMMPS developers also may request specific changes from you. +If those are not addressed, your pull requests cannot be merged. + [Assignees] -There is an assignee label for pull requests. If the request has not +There is an assignee property for pull requests. If the request has not been reviewed by any developer yet, it is not assigned to anyone. After revision, a developer can choose to assign it to either a) you, b) a -LAMMPS developer (including him/herself) or c) Steve Plimpton (sjplimp). +LAMMPS developer (including him/herself) or c) Axel Kohlmeyer (akohlmey). Case a) happens if changes are required on your part :ulb,l Case b) means that at the moment, it is being tested and reviewed by a LAMMPS developer with the expectation that some changes would be required. After the review, the developer can choose to implement changes directly or suggest them to you. :l -Case c) means that the pull request has been assigned to the lead -developer Steve Plimpton and means it is considered ready for merging. :ule,l +Case c) means that the pull request has been assigned to the developer +overseeing the merging of pull requests into the master branch. :ule,l In this case, Axel assigned the tutorial to Steve: @@ -381,3 +414,6 @@ Furthermore, the naming of the patches now follow the pattern "patch_" to simplify comparisons between releases. Finally, all patches and submissions are subject to automatic testing and code checks to make sure they at the very least compile. + +A discussion of the LAMMPS developer GitHub workflow can be found in the file +"doc/github-development-workflow.md"_https://github.com/lammps/lammps/blob/master/doc/github-development-workflow.md From 0264edfcec4340bad9ccd8a70e17448e58204c74 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 16 Nov 2018 16:27:47 -0500 Subject: [PATCH 03/20] provide example for how to set Tdamp correctly to 100 timesteps for all choices of unit --- doc/src/fix_nh.txt | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/doc/src/fix_nh.txt b/doc/src/fix_nh.txt index 644ced4bdc..1ff80f5b7a 100644 --- a/doc/src/fix_nh.txt +++ b/doc/src/fix_nh.txt @@ -123,7 +123,12 @@ of {Tdamp}. If {Tdamp} is too small, the temperature can fluctuate wildly; if it is too large, the temperature will take a very long time to equilibrate. A good choice for many models is a {Tdamp} of around 100 timesteps. Note that this is NOT the same as 100 time units for -most "units"_units.html settings. +most "units"_units.html settings. A simple way to ensure this, is +via using an "immediate variable"_variable.html expression accessing +the thermo property 'dt', which is the length of the time step. Example: + +fix 1 all nvt temp 300.0 300.0 $(100.0*dt) :pre + :line From dc6054fc2d4444398c5cfe5af7a979c8d2a52f32 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 16 Nov 2018 22:04:35 -0500 Subject: [PATCH 04/20] rename "All commands" headers to "General commands" --- doc/src/Commands.txt | 8 ++++---- doc/src/Commands_all.txt | 6 +++--- doc/src/Commands_bond.txt | 2 +- doc/src/Commands_category.txt | 7 +++---- doc/src/Commands_compute.txt | 2 +- doc/src/Commands_fix.txt | 2 +- doc/src/Commands_kspace.txt | 2 +- doc/src/Commands_pair.txt | 2 +- 8 files changed, 15 insertions(+), 16 deletions(-) diff --git a/doc/src/Commands.txt b/doc/src/Commands.txt index a1a94c6d29..bb3fab3683 100644 --- a/doc/src/Commands.txt +++ b/doc/src/Commands.txt @@ -42,10 +42,10 @@ END_RST --> "Input script structure"_Commands_structure.html "Commands by category"_Commands_category.html :all(b) -"All commands"_Commands_all.html -"Fix commands"_Commands_fix.html -"Compute commands"_Commands_compute.html -"Pair commands"_Commands_pair.html +"General commands"_Commands_all.html +"Fix commands"_Commands_fix.html +"Compute commands"_Commands_compute.html +"Pair commands"_Commands_pair.html "Bond, angle, dihedral, improper commands"_Commands_bond.html "KSpace solvers"_Commands_kspace.html :all(b) diff --git a/doc/src/Commands_all.txt b/doc/src/Commands_all.txt index c0b8c4516d..f137ccffd9 100644 --- a/doc/src/Commands_all.txt +++ b/doc/src/Commands_all.txt @@ -7,7 +7,7 @@ Documentation"_ld - "LAMMPS Commands"_lc :c :line -"All commands"_Commands_all.html, +"General commands"_Commands_all.html, "Fix styles"_Commands_fix.html, "Compute styles"_Commands_compute.html, "Pair styles"_Commands_pair.html, @@ -17,9 +17,9 @@ Documentation"_ld - "LAMMPS Commands"_lc :c "Improper styles"_Commands_bond.html#improper, "KSpace styles"_Commands_kspace.html :tb(c=3,ea=c) -All commands :h3 +General commands :h3 -An alphabetic list of all LAMMPS commands. +An alphabetic list of all general LAMMPS commands. "angle_coeff"_angle_coeff.html, "angle_style"_angle_style.html, diff --git a/doc/src/Commands_bond.txt b/doc/src/Commands_bond.txt index d4d48924a7..fbf292aab2 100644 --- a/doc/src/Commands_bond.txt +++ b/doc/src/Commands_bond.txt @@ -5,7 +5,7 @@ Documentation"_ld - "LAMMPS Commands"_lc :c :link(ld,Manual.html) :link(lc,Commands_all.html) -"All commands"_Commands_all.html, +"General commands"_Commands_all.html, "Fix styles"_Commands_fix.html, "Compute styles"_Commands_compute.html, "Pair styles"_Commands_pair.html, diff --git a/doc/src/Commands_category.txt b/doc/src/Commands_category.txt index 5d047c6727..134dae82bb 100644 --- a/doc/src/Commands_category.txt +++ b/doc/src/Commands_category.txt @@ -10,10 +10,9 @@ Documentation"_ld - "LAMMPS Commands"_lc :c Commands by category :h3 This page lists most of the LAMMPS commands, grouped by category. The -"Commands all"_Commands_all.html doc page lists all commands -alphabetically. It also includes long lists of style options for -entries that appear in the following categories as a single command -(fix, compute, pair, etc). +"General commands"_Commands_all.html doc page lists all general commands +alphabetically. Style options for entries like fix, compute, pair etc. +have their own pages where they are listed alphabetically. Initialization: diff --git a/doc/src/Commands_compute.txt b/doc/src/Commands_compute.txt index eb802030e2..f566702609 100644 --- a/doc/src/Commands_compute.txt +++ b/doc/src/Commands_compute.txt @@ -7,7 +7,7 @@ Documentation"_ld - "LAMMPS Commands"_lc :c :line -"All commands"_Commands_all.html, +"General commands"_Commands_all.html, "Fix styles"_Commands_fix.html, "Compute styles"_Commands_compute.html, "Pair styles"_Commands_pair.html, diff --git a/doc/src/Commands_fix.txt b/doc/src/Commands_fix.txt index 6d8f67b503..1e4eb27196 100644 --- a/doc/src/Commands_fix.txt +++ b/doc/src/Commands_fix.txt @@ -7,7 +7,7 @@ Documentation"_ld - "LAMMPS Commands"_lc :c :line -"All commands"_Commands_all.html, +"General commands"_Commands_all.html, "Fix styles"_Commands_fix.html, "Compute styles"_Commands_compute.html, "Pair styles"_Commands_pair.html, diff --git a/doc/src/Commands_kspace.txt b/doc/src/Commands_kspace.txt index d56b7fa767..02b41b9d67 100644 --- a/doc/src/Commands_kspace.txt +++ b/doc/src/Commands_kspace.txt @@ -7,7 +7,7 @@ Documentation"_ld - "LAMMPS Commands"_lc :c :line -"All commands"_Commands_all.html, +"General commands"_Commands_all.html, "Fix styles"_Commands_fix.html, "Compute styles"_Commands_compute.html, "Pair styles"_Commands_pair.html, diff --git a/doc/src/Commands_pair.txt b/doc/src/Commands_pair.txt index 7af2cc9bae..bf2b2b4f39 100644 --- a/doc/src/Commands_pair.txt +++ b/doc/src/Commands_pair.txt @@ -7,7 +7,7 @@ Documentation"_ld - "LAMMPS Commands"_lc :c :line -"All commands"_Commands_all.html, +"General commands"_Commands_all.html, "Fix styles"_Commands_fix.html, "Compute styles"_Commands_compute.html, "Pair styles"_Commands_pair.html, From bbcb659158bd7e915b9f955d88b1601b70e4090e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 16 Nov 2018 22:09:07 -0500 Subject: [PATCH 05/20] render fix commands in 6 columns instead of 8 so only narrow screens need to scroll horizontally --- doc/src/Commands_fix.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/Commands_fix.txt b/doc/src/Commands_fix.txt index 1e4eb27196..fb4515b486 100644 --- a/doc/src/Commands_fix.txt +++ b/doc/src/Commands_fix.txt @@ -235,4 +235,4 @@ OPT. "wall/reflect (k)"_fix_wall_reflect.html, "wall/region"_fix_wall_region.html, "wall/region/ees"_fix_wall_ees.html, -"wall/srd"_fix_wall_srd.html :tb(c=8,ea=c) +"wall/srd"_fix_wall_srd.html :tb(c=6,ea=c) From a7bfb30043ba5c2fd8142175f57acb0784e8ad98 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 16 Nov 2018 23:03:47 -0500 Subject: [PATCH 06/20] update atc/cauchy_born examples with missing files --- examples/USER/atc/cauchy_born/Au_u3.eam | 1 + .../atc/cauchy_born/ftcb_constV_setup.init | 1751 +++++++++++++++++ .../USER/atc/cauchy_born/read_xref_0.data | 535 +++++ .../USER/atc/cauchy_born/read_xref_1.init | 531 +++++ lib/atc/DenseVector.h | 4 +- 5 files changed, 2820 insertions(+), 2 deletions(-) create mode 120000 examples/USER/atc/cauchy_born/Au_u3.eam create mode 100644 examples/USER/atc/cauchy_born/ftcb_constV_setup.init create mode 100644 examples/USER/atc/cauchy_born/read_xref_0.data create mode 100644 examples/USER/atc/cauchy_born/read_xref_1.init diff --git a/examples/USER/atc/cauchy_born/Au_u3.eam b/examples/USER/atc/cauchy_born/Au_u3.eam new file mode 120000 index 0000000000..2ace8a4162 --- /dev/null +++ b/examples/USER/atc/cauchy_born/Au_u3.eam @@ -0,0 +1 @@ +../../../../potentials/Au_u3.eam \ No newline at end of file diff --git a/examples/USER/atc/cauchy_born/ftcb_constV_setup.init b/examples/USER/atc/cauchy_born/ftcb_constV_setup.init new file mode 100644 index 0000000000..c8ab629267 --- /dev/null +++ b/examples/USER/atc/cauchy_born/ftcb_constV_setup.init @@ -0,0 +1,1751 @@ +LAMMPS data file from restart file: timestep = 0, procs = 1 + +864 atoms + +1 atom types + +0.0000000000000000e+00 3.1537364922000002e+01 xlo xhi +0.0000000000000000e+00 3.1537364922000002e+01 ylo yhi +0.0000000000000000e+00 3.1537364922000002e+01 zlo zhi + +Masses + +1 39.95 + +Pair Coeffs + +1 0.238 3.405 + +Atoms + +1 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0 0 0 +2 1 2.6281137435000002e+00 2.6281137435000002e+00 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0.0000000000000000e+00 0.0000000000000000e+00 +256 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 diff --git a/lib/atc/DenseVector.h b/lib/atc/DenseVector.h index bbca12997b..70e223d988 100644 --- a/lib/atc/DenseVector.h +++ b/lib/atc/DenseVector.h @@ -82,7 +82,7 @@ void DenseVector::resize(INDEX rows, INDEX cols, bool copy) /////////////////////////////////////////////////////////////////////////////// //* resizes the matrix and optionally zeros it out template -void DenseVector::reset(INDEX rows, INDEX cols, bool zero) +void DenseVector::reset(INDEX rows, INDEX /* cols */, bool zero) { if (_size!=rows) { @@ -94,7 +94,7 @@ void DenseVector::reset(INDEX rows, INDEX cols, bool zero) /////////////////////////////////////////////////////////////////////////////// //* resizes the matrix and optionally zeros it out template -void DenseVector::copy(const T * ptr, INDEX rows, INDEX cols) +void DenseVector::copy(const T * ptr, INDEX rows, INDEX /* cols */) { resize(rows, 1, false); memcpy(_data, ptr, this->size()*sizeof(T)); From 1597e78d5a0ed99e11c371e300b6a9ba4c96aa25 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 17 Nov 2018 06:39:28 -0500 Subject: [PATCH 07/20] guarantee initialization of hyperflag --- src/REPLICA/fix_hyper.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/REPLICA/fix_hyper.cpp b/src/REPLICA/fix_hyper.cpp index 829d4b2474..c86c00ad45 100644 --- a/src/REPLICA/fix_hyper.cpp +++ b/src/REPLICA/fix_hyper.cpp @@ -18,7 +18,8 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -FixHyper::FixHyper(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) {} +FixHyper::FixHyper(LAMMPS *lmp, int narg, char **arg) + : Fix(lmp, narg, arg), hyperflag(0) {} /* ---------------------------------------------------------------------- extract hyper flag setting for all Fixes that perform hyperdynamics From c49c35e41db01b78752abeaeaa1ff2b9a3f4ca77 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 17 Nov 2018 06:40:33 -0500 Subject: [PATCH 08/20] avoid tuncation error through integer division and promote to use "bigint" instead of "int" to avoid overflows for large systems --- src/REPLICA/fix_hyper_local.cpp | 24 +++++++++++++----------- 1 file changed, 13 insertions(+), 11 deletions(-) diff --git a/src/REPLICA/fix_hyper_local.cpp b/src/REPLICA/fix_hyper_local.cpp index 4868cd75de..d4fa08f261 100644 --- a/src/REPLICA/fix_hyper_local.cpp +++ b/src/REPLICA/fix_hyper_local.cpp @@ -44,9 +44,9 @@ enum{IGNORE,WARN,ERROR}; /* ---------------------------------------------------------------------- */ FixHyperLocal::FixHyperLocal(LAMMPS *lmp, int narg, char **arg) : - FixHyper(lmp, narg, arg), old2now(NULL), xold(NULL), tagold(NULL), - bonds(NULL), numbond(NULL), maxstrain(NULL), maxstrain_region(NULL), - maxstrain_bondindex(NULL), biasflag(NULL), boost(NULL), + FixHyper(lmp, narg, arg), old2now(NULL), xold(NULL), tagold(NULL), + bonds(NULL), numbond(NULL), maxstrain(NULL), maxstrain_region(NULL), + maxstrain_bondindex(NULL), biasflag(NULL), boost(NULL), histo(NULL), allhisto(NULL) { // error checks @@ -1274,16 +1274,18 @@ double FixHyperLocal::compute_vector(int i) if (i == 3) return 1.0*allbonds/atom->natoms; if (i == 4) { - int nlocal = atom->nlocal; - int nbonds = 0; // BIGINT? + const int nlocal = atom->nlocal; + bigint nbonds = 0; for (int j = 0; j < nlocal; j++) nbonds += numbond[j]; - int allbonds; - MPI_Allreduce(&nbonds,&allbonds,1,MPI_INT,MPI_SUM,world); - int allneigh; // BIGINT? - MPI_Allreduce(&list->ipage->ndatum,&allneigh,1,MPI_INT,MPI_SUM,world); - double neighsperatom = allneigh/atom->natoms; - double bondsperatom = 0.5*allbonds/atom->natoms; + bigint allbonds; + MPI_Allreduce(&nbonds,&allbonds,1,MPI_LMP_BIGINT,MPI_SUM,world); + bigint allneigh,thisneigh; + thisneigh = list->ipage->ndatum; + MPI_Allreduce(&thisneigh,&allneigh,1,MPI_LMP_BIGINT,MPI_SUM,world); + const double natoms = atom->natoms; + const double neighsperatom = static_cast(allneigh)/natoms; + const double bondsperatom = 0.5*static_cast(allbonds)/natoms; return neighsperatom * bondsperatom; } From 4dc2f9c6c4019586a02175e9b05ccbddb9b87ec1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 19 Nov 2018 11:24:17 -0500 Subject: [PATCH 09/20] fix some spelling errors in the manual --- doc/src/Build_basics.txt | 2 +- doc/src/Build_extras.txt | 2 +- doc/src/Howto_client_server.txt | 2 +- doc/src/Install_git.txt | 2 +- doc/src/Speed_kokkos.txt | 30 +++++++++++++++--------------- doc/src/Speed_omp.txt | 4 ++-- doc/src/compute_property_atom.txt | 6 +++--- doc/src/compute_ptm_atom.txt | 2 +- doc/src/fix_plumed.txt | 11 ++++++----- doc/src/fix_rigid.txt | 2 +- doc/src/fix_rigid_meso.txt | 2 +- doc/src/hyper.txt | 2 +- doc/src/kspace_modify.txt | 2 +- doc/src/message.txt | 2 +- doc/src/neb.txt | 2 +- doc/src/rerun.txt | 4 ++-- 16 files changed, 39 insertions(+), 38 deletions(-) diff --git a/doc/src/Build_basics.txt b/doc/src/Build_basics.txt index b3ff0a55c5..47801890c4 100644 --- a/doc/src/Build_basics.txt +++ b/doc/src/Build_basics.txt @@ -292,7 +292,7 @@ This will create a lammps/doc/html dir with the HTML doc pages so that you can browse them locally on your system. Type "make" from the lammps/doc dir to see other options. -NOTE: You can also download a tarball of the documention for the +NOTE: You can also download a tarball of the documentation for the current LAMMPS version (HTML and PDF files), from the website "download page"_http://lammps.sandia.gov/download.html. diff --git a/doc/src/Build_extras.txt b/doc/src/Build_extras.txt index 8881ee44c1..98937c096e 100644 --- a/doc/src/Build_extras.txt +++ b/doc/src/Build_extras.txt @@ -732,7 +732,7 @@ can be shared across multiple MD packages and can be updated, for as long as the shared PLUMED library is ABI-compatible. The third linkage mode is "runtime" which allows to switch the PLUMED kernel at runtime between different variants through setting the PLUMED_KERNEL environment -varible, which has to point to the location of the libplumedKernel.so +variable, which has to point to the location of the libplumedKernel.so dynamical shared object, which is then loaded at runtime. This is particularly convenient for doing PLUMED development and comparing multiple PLUMED versions without having to recompile the hosting MD diff --git a/doc/src/Howto_client_server.txt b/doc/src/Howto_client_server.txt index aa6b8eab76..897b0aa6ff 100644 --- a/doc/src/Howto_client_server.txt +++ b/doc/src/Howto_client_server.txt @@ -64,7 +64,7 @@ client or server. "server mc"_server_mc.html = LAMMPS is a server for computing a Monte Carlo energy :ul The server doc files give details of the message protocols -for data that is exchanged bewteen the client and server. +for data that is exchanged between the client and server. These example directories illustrate how to use LAMMPS as either a client or server code: diff --git a/doc/src/Install_git.txt b/doc/src/Install_git.txt index 538fa8aff8..80ec3e3478 100644 --- a/doc/src/Install_git.txt +++ b/doc/src/Install_git.txt @@ -45,7 +45,7 @@ git clone -b unstable https://github.com/lammps/lammps.git mylammps :pre where "mylammps" is the name of the directory you wish to create on your machine and "unstable" is one of the 3 branches listed above. (Note that you actually download all 3 branches; you can switch -between them at any time using "git checkout ".) +between them at any time using "git checkout ".) Once the command completes, your directory will contain the same files as if you unpacked a current LAMMPS tarball, with two exceptions: diff --git a/doc/src/Speed_kokkos.txt b/doc/src/Speed_kokkos.txt index f74c9c9ed7..d1fb52a9f8 100644 --- a/doc/src/Speed_kokkos.txt +++ b/doc/src/Speed_kokkos.txt @@ -127,21 +127,21 @@ mpirun -np 16 lmp_kokkos_mpi_only -k on -sf kk -pk kokkos newton on neigh half c If the "newton"_newton.html command is used in the input script, it can also override the Newton flag defaults. -For half neighbor lists and OpenMP, the KOKKOS package uses data -duplication (i.e. thread-private arrays) by default to avoid -thread-level write conflicts in the force arrays (and other data -structures as necessary). Data duplication is typically fastest for -small numbers of threads (i.e. 8 or less) but does increase memory -footprint and is not scalable to large numbers of threads. An -alternative to data duplication is to use thread-level atomics, which -don't require duplication. The use of atomics can be forced by compiling -with the "-DLMP_KOKKOS_USE_ATOMICS" compile switch. Most but not all -Kokkos-enabled pair_styles support data duplication. Alternatively, full -neighbor lists avoid the need for duplication or atomics but require -more compute operations per atom. When using the Kokkos Serial backend -or the OpenMP backend with a single thread, no duplication or atomics are -used. For CUDA and half neighbor lists, the KOKKOS package always uses -atomics. +For half neighbor lists and OpenMP, the KOKKOS package uses data +duplication (i.e. thread-private arrays) by default to avoid +thread-level write conflicts in the force arrays (and other data +structures as necessary). Data duplication is typically fastest for +small numbers of threads (i.e. 8 or less) but does increase memory +footprint and is not scalable to large numbers of threads. An +alternative to data duplication is to use thread-level atomic operations +which do not require data duplication. The use of atomic operations can +be enforced by compiling LAMMPS with the "-DLMP_KOKKOS_USE_ATOMICS" +pre-processor flag. Most but not all Kokkos-enabled pair_styles support +data duplication. Alternatively, full neighbor lists avoid the need for +duplication or atomic operations but require more compute operations per +atom. When using the Kokkos Serial backend or the OpenMP backend with +a single thread, no duplication or atomic operations are used. For CUDA +and half neighbor lists, the KOKKOS package always uses atomic operations. [Core and Thread Affinity:] diff --git a/doc/src/Speed_omp.txt b/doc/src/Speed_omp.txt index 238909d1b4..97aa251e9e 100644 --- a/doc/src/Speed_omp.txt +++ b/doc/src/Speed_omp.txt @@ -131,7 +131,7 @@ effect worsens when using an increasing number of nodes. :l The system has a spatially inhomogeneous particle density which does not map well to the "domain decomposition scheme"_processors.html or "load-balancing"_balance.html options that LAMMPS provides. This is -because multi-threading achives parallelism over the number of +because multi-threading achieves parallelism over the number of particles, not via their distribution in space. :l A machine is being used in "capability mode", i.e. near the point @@ -143,7 +143,7 @@ the performance-limiting factor. Using multi-threading allows less MPI tasks to be invoked and can speed-up the long-range solver, while increasing overall performance by parallelizing the pairwise and bonded calculations via OpenMP. Likewise additional speedup can be -sometimes be achived by increasing the length of the Coulombic cutoff +sometimes be achieved by increasing the length of the Coulombic cutoff and thus reducing the work done by the long-range solver. Using the "run_style verlet/split"_run_style.html command, which is compatible with the USER-OMP package, is an alternative way to reduce the number diff --git a/doc/src/compute_property_atom.txt b/doc/src/compute_property_atom.txt index bc1e3049fa..3c55c88d10 100644 --- a/doc/src/compute_property_atom.txt +++ b/doc/src/compute_property_atom.txt @@ -19,7 +19,7 @@ input = one or more atom attributes :l x, y, z, xs, ys, zs, xu, yu, zu, ix, iy, iz, vx, vy, vz, fx, fy, fz, q, mux, muy, muz, mu, - sp, spx, spy, spz, fmx, fmy, fmz, + sp, spx, spy, spz, fmx, fmy, fmz, radius, diameter, omegax, omegay, omegaz, angmomx, angmomy, angmomz, shapex,shapey, shapez, @@ -158,8 +158,8 @@ corresponding attribute is in, e.g. velocity units for vx, charge units for q, etc. For the spin quantities, sp is in the units of the Bohr magneton, spx, -spy, and spz are adimensional quantities, and fmx, fmy and fmz are -given in rad.THz. +spy, and spz are unitless quantities, and fmx, fmy and fmz are given +in rad/THz. [Restrictions:] none diff --git a/doc/src/compute_ptm_atom.txt b/doc/src/compute_ptm_atom.txt index 8f79fe502b..57e143404e 100644 --- a/doc/src/compute_ptm_atom.txt +++ b/doc/src/compute_ptm_atom.txt @@ -80,7 +80,7 @@ too frequently or to have multiple compute/dump commands, each with a [Output info:] -This compute calculates a per-atom arry, which can be accessed by +This compute calculates a per-atom array, which can be accessed by any command that uses per-atom values from a compute as input. See the "Howto output"_Howto_output.html doc page for an overview of LAMMPS output options. diff --git a/doc/src/fix_plumed.txt b/doc/src/fix_plumed.txt index 9c7f45af1e..a9795850f5 100644 --- a/doc/src/fix_plumed.txt +++ b/doc/src/fix_plumed.txt @@ -65,11 +65,12 @@ PLUMED input file. Instructions as to what should be included in a plumed input file can be found in the "documentation for PLUMED"_plumeddocs -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 parrots 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 in +which to output the PLUMED log. This log file normally just repeats the +information that is contained in the input file to confirm it was +correctly read and parsed. The names of the files in which the results +are stored from the various analysis options performed by PLUMED will +be specified by the user in the PLUMED input file. [Restart, fix_modify, output, run start/stop, minimize info:] diff --git a/doc/src/fix_rigid.txt b/doc/src/fix_rigid.txt index 5d65856735..d45705b2b2 100644 --- a/doc/src/fix_rigid.txt +++ b/doc/src/fix_rigid.txt @@ -247,7 +247,7 @@ of atoms that form rigid bodies. An integer vector defined by the "fix property/atom"_fix_property_atom.html command can be used. Or an "atom-style or atomfile-style variable"_variable.html can be used; the floating-point value produced by the variable is rounded to an -integer. As with bondstyle {molecule}, each set of atoms in the fix +integer. As with bodystyle {molecule}, each set of atoms in the fix groups with the same integer value is treated as a different rigid body. Since fix property/atom vectors and atom-style variables produce values for all atoms, you should be careful to use a fix group diff --git a/doc/src/fix_rigid_meso.txt b/doc/src/fix_rigid_meso.txt index 79b014e671..b0a7e3cf9e 100644 --- a/doc/src/fix_rigid_meso.txt +++ b/doc/src/fix_rigid_meso.txt @@ -128,7 +128,7 @@ of particles that form rigid bodies. An integer vector defined by the "fix property/atom"_fix_property_atom.html command can be used. Or an "atom-style or atomfile-style variable"_variable.html can be used; the floating-point value produced by the variable is rounded to an -integer. As with bondstyle {molecule}, each set of particles in the fix +integer. As with bodystyle {molecule}, each set of particles in the fix groups with the same integer value is treated as a different rigid body. Since fix property/atom vectors and atom-style variables produce values for all particles, you should be careful to use a fix group diff --git a/doc/src/hyper.txt b/doc/src/hyper.txt index 0ea4ac781b..570f27ca64 100644 --- a/doc/src/hyper.txt +++ b/doc/src/hyper.txt @@ -131,7 +131,7 @@ system (coordinates and velocities) is restored, and dynamics continue. At the end of the hyper run, a variety of statistics are output to the screen and logfile. These include info relevant to both global and local hyperdynamics, such as the number of events and the elapsed -hyper time (acclerated time), And it includes info specific to one or +hyper time (accelerated time), And it includes info specific to one or the other, depending on which style of fix was specified by {fix-ID}. :line diff --git a/doc/src/kspace_modify.txt b/doc/src/kspace_modify.txt index 41973601d7..218f85bd74 100644 --- a/doc/src/kspace_modify.txt +++ b/doc/src/kspace_modify.txt @@ -326,7 +326,7 @@ field_rel = relative accuracy in electric field :ul The values with suffix _rel indicate the tolerance is a relative tolerance; the other values impose an absolute tolerance on the given -quantity. Absoulte tolerance in this case means, that for a given +quantity. Absolute tolerance in this case means, that for a given quantity q and a given absolute tolerance of t_a the result should be between q-t_a and q+t_a. For a relative tolerance t_r the relative error should not be greater than t_r, i.e. abs(1 - (result/q)) < t_r. diff --git a/doc/src/message.txt b/doc/src/message.txt index 6ceb62a3e6..2b6a894e70 100644 --- a/doc/src/message.txt +++ b/doc/src/message.txt @@ -22,7 +22,7 @@ mode = {file} or {zmq} or {mpi/one} or {mpi/two} :l socket-ID for server = *:5555, see description below {mpi/one} arg = none {mpi/two} arg = filename - filename = file used to establish communication bewteen 2 MPI jobs :pre + filename = file used to establish communication between 2 MPI jobs :pre :ule [Examples:] diff --git a/doc/src/neb.txt b/doc/src/neb.txt index 75d199e0b4..e136aa2f2c 100644 --- a/doc/src/neb.txt +++ b/doc/src/neb.txt @@ -340,7 +340,7 @@ MaxAtomForce is the maximum force component of any atom in replica i. When a NEB calculation does not converge properly, the supplementary information can help understanding what is going wrong. For instance -when the path angle becomes accute, the definition of tangent used in +when the path angle becomes acute, the definition of tangent used in the NEB calculation is questionable and the NEB cannot may diverge "(Maras)"_#Maras2. diff --git a/doc/src/rerun.txt b/doc/src/rerun.txt index 71ad464bb0..9a92a7374f 100644 --- a/doc/src/rerun.txt +++ b/doc/src/rerun.txt @@ -150,8 +150,8 @@ indent"_fix_indent.html and "fix langevin"_fix_langevin.html. So you should think carefully as to whether that makes sense for the manner in which you are reprocessing the dump snapshots. -If you only want the rerun script to perform analyses that do not -involve pair interactions, such as use compute msd to calculated +If you only want the rerun script to perform an analysis that does +not involve pair interactions, such as use compute msd to calculated displacements over time, you do not need to define a "pair style"_pair_style.html, which may also mean neighbor lists will not need to be calculated which saves time. The "comm_modify From 809bd855b652a25191fb34970253c067e80e9752 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 19 Nov 2018 11:24:55 -0500 Subject: [PATCH 10/20] adjust wording of non-features discussion to be more in-sync with recent developments --- doc/src/Intro_nonfeatures.txt | 30 +++++++++++++++++++++--------- 1 file changed, 21 insertions(+), 9 deletions(-) diff --git a/doc/src/Intro_nonfeatures.txt b/doc/src/Intro_nonfeatures.txt index 2acf6db71f..316e661475 100644 --- a/doc/src/Intro_nonfeatures.txt +++ b/doc/src/Intro_nonfeatures.txt @@ -13,15 +13,19 @@ LAMMPS is designed to be a fast, parallel engine for molecular dynamics (MD) simulations. It provides only a modest amount of functionality for setting up simulations and analyzing their output. -Specifically, LAMMPS does not: +Specifically, LAMMPS was not conceived and designed for: -run thru a GUI -build molecular systems +being run thru a GUI +build molecular systems, or building molecular topologies assign force-field coefficients automagically -perform sophisticated analyses of your MD simulation +perform sophisticated analysis of your MD simulation visualize your MD simulation interactively plot your output data :ul +Although over the years these limitations have been somewhat +reduced through features added to LAMMPS or external tools +that either interface with LAMMPS or extend LAMMPS. + Here are suggestions on how to perform these tasks: GUI: LAMMPS can be built as a library and a Python wrapper that wraps @@ -29,7 +33,7 @@ the library interface is provided. Thus, GUI interfaces can be written in Python (or C or C++ if desired) that run LAMMPS and visualize or plot its output. Examples of this are provided in the python directory and described on the "Python"_Python_head.html doc -page. :ulb,l +page. Also, there are several external wrappers or GUI frontends.:ulb,l Builder: Several pre-processing tools are packaged with LAMMPS. Some of them convert input files in formats produced by other MD codes such @@ -40,28 +44,36 @@ molecular builder that will generate complex molecular models. See the "Tools"_Tools.html doc page for details on tools packaged with LAMMPS. The "Pre/post processing page"_http:/lammps.sandia.gov/prepost.html of the LAMMPS website -describes a variety of 3rd party tools for this task. :l +describes a variety of 3rd party tools for this task. Furthermore, +some LAMMPS internal commands to reconstruct topology, as well as +the option to insert molecule templates instead of atoms.:l Force-field assignment: The conversion tools described in the previous bullet for CHARMM, AMBER, and Insight will also assign force field coefficients in the LAMMPS format, assuming you provide CHARMM, AMBER, or Accelerys force field files. :l -Simulation analyses: If you want to perform analyses on-the-fly as +Simulation analysis: If you want to perform analysis on-the-fly as your simulation runs, see the "compute"_compute.html and "fix"_fix.html doc pages, which list commands that can be used in a LAMMPS input script. Also see the "Modify"_Modify.html doc page for info on how to add your own analysis code or algorithms to LAMMPS. For post-processing, LAMMPS output such as "dump file snapshots"_dump.html can be converted into formats used by other MD or -post-processing codes. Some post-processing tools packaged with +post-processing codes. To some degree, that conversion can be done +directly inside of LAMMPS by interfacing to the VMD molfile plugins. +The "rerun"_rerun.html command also allows to do some post-processing +of existing trajectories, and through being able to read a variety +of file formats, this can also be used for analysing trajectories +from other MD codes. Some post-processing tools packaged with LAMMPS will do these conversions. Scripts provided in the tools/python directory can extract and massage data in dump files to make it easier to import into other programs. See the "Tools"_Tools.html doc page for details on these various options. :l Visualization: LAMMPS can produce JPG or PNG snapshot images -on-the-fly via its "dump image"_dump_image.html command. For +on-the-fly via its "dump image"_dump_image.html command and pass +them to an external program FFmpeg to generate movies from them. For high-quality, interactive visualization there are many excellent and free tools available. See the "Other Codes page"_http://lammps.sandia.gov/viz.html page of the LAMMPS website for From b6f0fe4c2d3910653dbafe5bb31d5d237786b9aa Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 19 Nov 2018 11:47:33 -0500 Subject: [PATCH 11/20] more changes for correct and consistent spelling in the manual --- doc/src/Howto_barostat.txt | 2 +- doc/src/Speed_kokkos.txt | 8 ++++---- doc/src/compute.txt | 2 +- doc/src/compute_heat_flux.txt | 4 ++-- doc/src/fix_ffl.txt | 2 +- doc/src/fix_gle.txt | 2 +- doc/src/fix_langevin.txt | 2 +- doc/src/fix_nh.txt | 2 +- doc/src/fix_phonon.txt | 2 +- 9 files changed, 13 insertions(+), 13 deletions(-) diff --git a/doc/src/Howto_barostat.txt b/doc/src/Howto_barostat.txt index 3323334600..1fbfb14222 100644 --- a/doc/src/Howto_barostat.txt +++ b/doc/src/Howto_barostat.txt @@ -19,7 +19,7 @@ barostat attempts to equilibrate the system to the requested T and/or P. Barostatting in LAMMPS is performed by "fixes"_fix.html. Two -barosttating methods are currently available: Nose-Hoover (npt and +barostatting methods are currently available: Nose-Hoover (npt and nph) and Berendsen: "fix npt"_fix_nh.html diff --git a/doc/src/Speed_kokkos.txt b/doc/src/Speed_kokkos.txt index d1fb52a9f8..3373982e9f 100644 --- a/doc/src/Speed_kokkos.txt +++ b/doc/src/Speed_kokkos.txt @@ -13,7 +13,7 @@ Kokkos is a templated C++ library that provides abstractions to allow a single implementation of an application kernel (e.g. a pair style) to run efficiently on different kinds of hardware, such as GPUs, Intel Xeon Phis, or many-core CPUs. Kokkos maps the C++ kernel onto -different backend languages such as CUDA, OpenMP, or Pthreads. The +different back end languages such as CUDA, OpenMP, or Pthreads. The Kokkos library also provides data abstractions to adjust (at compile time) the memory layout of data structures like 2d and 3d arrays to optimize performance on different hardware. For more information on @@ -106,9 +106,9 @@ modification to the input script is needed. Alternatively, one can run with the KOKKOS package by editing the input script as described below. -NOTE: When using a single OpenMP thread, the Kokkos Serial backend (i.e. +NOTE: When using a single OpenMP thread, the Kokkos Serial back end (i.e. Makefile.kokkos_mpi_only) will give better performance than the OpenMP -backend (i.e. Makefile.kokkos_omp) because some of the overhead to make +back end (i.e. Makefile.kokkos_omp) because some of the overhead to make the code thread-safe is removed. NOTE: The default for the "package kokkos"_package.html command is to @@ -139,7 +139,7 @@ be enforced by compiling LAMMPS with the "-DLMP_KOKKOS_USE_ATOMICS" pre-processor flag. Most but not all Kokkos-enabled pair_styles support data duplication. Alternatively, full neighbor lists avoid the need for duplication or atomic operations but require more compute operations per -atom. When using the Kokkos Serial backend or the OpenMP backend with +atom. When using the Kokkos Serial back end or the OpenMP back end with a single thread, no duplication or atomic operations are used. For CUDA and half neighbor lists, the KOKKOS package always uses atomic operations. diff --git a/doc/src/compute.txt b/doc/src/compute.txt index 761d3fe29f..f31ca39ea5 100644 --- a/doc/src/compute.txt +++ b/doc/src/compute.txt @@ -309,7 +309,7 @@ compute"_Commands_compute.html doc page are followed by one or more of "temp/uef"_compute_temp_uef.html - "ti"_compute_ti.html - thermodynamic integration free energy values "torque/chunk"_compute_torque_chunk.html - torque applied on each chunk -"vacf"_compute_vacf.html - velocity-autocorrelation function of group of atoms +"vacf"_compute_vacf.html - velocity auto-correlation function of group of atoms "vcm/chunk"_compute_vcm_chunk.html - velocity of center-of-mass for each chunk "voronoi/atom"_compute_voronoi_atom.html - Voronoi volume and neighbors for each atom "xrd"_compute_xrd.html - :ul diff --git a/doc/src/compute_heat_flux.txt b/doc/src/compute_heat_flux.txt index 81a2a3f517..edd46f7587 100644 --- a/doc/src/compute_heat_flux.txt +++ b/doc/src/compute_heat_flux.txt @@ -82,11 +82,11 @@ first term in the equation for J above. The heat flux can be output every so many timesteps (e.g. via the "thermo_style custom"_thermo_style.html command). Then as a -post-processing operation, an autocorrelation can be performed, its +post-processing operation, an auto-correlation can be performed, its integral estimated, and the Green-Kubo formula above evaluated. The "fix ave/correlate"_fix_ave_correlate.html command can calculate -the autocorrelation. The trap() function in the +the auto-correlation. The trap() function in the "variable"_variable.html command can calculate the integral. An example LAMMPS input script for solid Ar is appended below. The diff --git a/doc/src/fix_ffl.txt b/doc/src/fix_ffl.txt index ea33dc432f..a5d3f80a62 100644 --- a/doc/src/fix_ffl.txt +++ b/doc/src/fix_ffl.txt @@ -82,7 +82,7 @@ sense, a restarted simulation should produce the same behavior. Note however that you should use a different seed each time you restart, otherwise the same sequence of random numbers will be used each time, which might lead to stochastic synchronization and -subtle artefacts in the sampling. +subtle artifacts in the sampling. This fix can ramp its target temperature over multiple runs, using the {start} and {stop} keywords of the "run"_run.html command. See the diff --git a/doc/src/fix_gle.txt b/doc/src/fix_gle.txt index 70a8e7f342..a8026256b0 100644 --- a/doc/src/fix_gle.txt +++ b/doc/src/fix_gle.txt @@ -104,7 +104,7 @@ sense, a restarted simulation should produce the same behavior. Note however that you should use a different seed each time you restart, otherwise the same sequence of random numbers will be used each time, which might lead to stochastic synchronization and -subtle artefacts in the sampling. +subtle artifacts in the sampling. This fix can ramp its target temperature over multiple runs, using the {start} and {stop} keywords of the "run"_run.html command. See the diff --git a/doc/src/fix_langevin.txt b/doc/src/fix_langevin.txt index e97c7c3c37..62325fdef3 100644 --- a/doc/src/fix_langevin.txt +++ b/doc/src/fix_langevin.txt @@ -255,7 +255,7 @@ bonds, configurational properties generated with dt = 2.5 fs and tdamp = 100 fs are indistinguishable from dt = 0.5 fs. Because the velocity distribution systematically decreases with increasing timestep, the method should not be used to generate properties that depend on the -velocity distribution, such as the velocity autocorrelation function +velocity distribution, such as the velocity auto-correlation function (VACF). In this example, the velocity distribution at dt = 2.5fs generates an average temperature of 220 K, instead of 300 K. diff --git a/doc/src/fix_nh.txt b/doc/src/fix_nh.txt index 1ff80f5b7a..174547d775 100644 --- a/doc/src/fix_nh.txt +++ b/doc/src/fix_nh.txt @@ -362,7 +362,7 @@ The flip operation is described in more detail in the doc page for "fix deform"_fix_deform.html. Both the barostat dynamics and the atom trajectories are unaffected by this operation. However, if a tilt factor is incremented by a large amount (1.5 times the box length) on -a single timestep, LAMMPS can not accomodate this event and will +a single timestep, LAMMPS can not accommodate this event and will terminate the simulation with an error. This error typically indicates that there is something badly wrong with how the simulation was constructed, such as specifying values of {Pstart} that are too far diff --git a/doc/src/fix_phonon.txt b/doc/src/fix_phonon.txt index 0c449899df..ede3bb5cfd 100644 --- a/doc/src/fix_phonon.txt +++ b/doc/src/fix_phonon.txt @@ -127,7 +127,7 @@ which lattice point; the lattice indices start from 0. An auxiliary code, "latgen"_http://code.google.com/p/latgen, can be employed to generate the compatible map file for various crystals. -In case one simulates an aperiodic system, where the whole simulation +In case one simulates a nonperiodic system, where the whole simulation box is treated as a unit cell, one can set {map_file} as {GAMMA}, so that the mapping info will be generated internally and a file is not needed. In this case, the dynamical matrix at only the gamma-point From 8a94a3255119736dae44d9a63fdddb2fd3709726 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 19 Nov 2018 15:19:23 -0500 Subject: [PATCH 12/20] avoid duplicate label --- doc/src/Howto.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/Howto.txt b/doc/src/Howto.txt index 730b492699..36f6be7194 100644 --- a/doc/src/Howto.txt +++ b/doc/src/Howto.txt @@ -45,7 +45,7 @@ General howto :h3