forked from lijiext/lammps
Steve Plimpton
GitHub
commit
ee487ef4aa
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@ -6,8 +6,8 @@ cmake_minimum_required(VERSION 3.1)
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project(lammps)
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set(SOVERSION 0)
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set(LAMMPS_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../src)
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set(LAMMPS_LIB_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../lib)
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set(LAMMPS_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../src)
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set(LAMMPS_LIB_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../lib)
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set(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib)
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#To not conflict with old Makefile build system, we build everything here
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@ -16,7 +16,7 @@ file(GLOB LMP_SOURCES ${LAMMPS_SOURCE_DIR}/main.cpp)
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list(REMOVE_ITEM LIB_SOURCES ${LMP_SOURCES})
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# Cmake modules/macros are in a subdirectory to keep this file cleaner
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set(CMAKE_MODULE_PATH ${CMAKE_SOURCE_DIR}/Modules)
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set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/Modules)
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if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)
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#release comes with -O3 by default
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@ -47,6 +47,7 @@ endif()
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include(GNUInstallDirs)
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set(LAMMPS_LINK_LIBS)
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set(LAMMPS_DEPS)
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set(LAMMPS_API_DEFINES)
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option(ENABLE_MPI "Build MPI version" OFF)
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if(ENABLE_MPI)
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@ -95,7 +96,7 @@ option(ENABLE_ALL "Build all default packages" OFF)
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set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR
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KSPACE MANYBODY MC MEAM MISC MOLECULE PERI QEQ
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REAX REPLICA RIGID SHOCK SNAP SRD)
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set(OTHER_PACKAGES KIM PYTHON MSCG MPIIO VORONOI POEMS
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set(OTHER_PACKAGES KIM PYTHON MSCG MPIIO VORONOI POEMS LATTE
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USER-ATC USER-AWPMD USER-CGDNA USER-MESO
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USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF
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USER-FEP USER-H5MD USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC
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@ -130,7 +131,7 @@ endif()
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######################################################
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# packages with special compiler needs or external libs
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######################################################
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if(ENABLE_REAX OR ENABLE_MEAM OR ENABLE_USER-QUIP OR ENABLE_USER-QMMM)
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if(ENABLE_REAX OR ENABLE_MEAM OR ENABLE_USER-QUIP OR ENABLE_USER-QMMM OR ENABLE_LATTE)
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enable_language(Fortran)
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include(CheckFortranCompilerFlag)
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check_Fortran_compiler_flag("-fno-second-underscore" FC_HAS_NO_SECOND_UNDERSCORE)
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@ -172,7 +173,7 @@ if(ENABLE_MISC)
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endif()
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endif()
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if(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD OR ENABLE_USER-QUIP)
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if(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD OR ENABLE_USER-QUIP OR ENABLE_LATTE)
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find_package(LAPACK)
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if(NOT LAPACK_FOUND)
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enable_language(Fortran)
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@ -198,7 +199,7 @@ if(ENABLE_PYTHON)
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-c "import distutils.sysconfig as cg; print(cg.get_python_lib(1,0,prefix='${CMAKE_INSTALL_PREFIX}'))"
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OUTPUT_VARIABLE PYTHON_INSTDIR OUTPUT_STRIP_TRAILING_WHITESPACE)
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endif()
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install(FILES ${CMAKE_SOURCE_DIR}/../python/lammps.py DESTINATION ${PYTHON_INSTDIR})
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install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/../python/lammps.py DESTINATION ${PYTHON_INSTDIR})
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if(NOT BUILD_SHARED_LIBS)
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message(FATAL_ERROR "Python package need lammps to be build shared, use -DBUILD_SHARED_LIBS=ON")
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endif()
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@ -237,6 +238,24 @@ if(ENABLE_VORONOI)
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list(APPEND LAMMPS_LINK_LIBS ${VORO_LIBRARIES})
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endif()
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if(ENABLE_LATTE)
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find_package(LATTE QUIET)
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if(NOT LATTE_FOUND)
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message(STATUS "LATTE not found - we will build our own")
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include(ExternalProject)
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ExternalProject_Add(latte_build
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URL https://github.com/lanl/LATTE/archive/v1.0.1.tar.gz
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URL_MD5 5137e28cb1a64444bd571c98c98a6eee
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SOURCE_SUBDIR cmake
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CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> -DCMAKE_POSITION_INDEPENDENT_CODE=${CMAKE_POSITION_INDEPENDENT_CODE}
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)
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ExternalProject_get_property(latte_build INSTALL_DIR)
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set(LATTE_LIBRARIES ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/liblatte.a)
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list(APPEND LAMMPS_DEPS latte_build)
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endif()
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list(APPEND LAMMPS_LINK_LIBS ${LATTE_LIBRARIES} ${LAPACK_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
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endif()
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if(ENABLE_USER-MOLFILE)
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add_library(molfile INTERFACE)
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target_include_directories(molfile INTERFACE ${LAMMPS_LIB_SOURCE_DIR}/molfile)
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@ -534,7 +553,7 @@ if(ENABLE_GPU)
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set(GPU_ARCH "sm_30" CACHE STRING "LAMMPS GPU CUDA SM architecture")
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set_property(CACHE GPU_ARCH PROPERTY STRINGS sm_10 sm_20 sm_30 sm_60)
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file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cu ${CMAKE_SOURCE_DIR}/gpu/*.cu)
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file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/*.cu)
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list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu)
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cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu ${LAMMPS_LIB_BINARY_DIR}/gpu)
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@ -646,6 +665,7 @@ include_directories(${LAMMPS_STYLE_HEADERS_DIR})
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############################################
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add_library(lammps ${LIB_SOURCES})
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target_link_libraries(lammps ${LAMMPS_LINK_LIBS})
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add_dependencies(lammps ${LAMMPS_DEPS})
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set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LAMMPS_MACHINE})
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if(BUILD_SHARED_LIBS)
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set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION})
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@ -0,0 +1,18 @@
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# - Find latte
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# Find the native LATTE libraries.
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#
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# LATTE_LIBRARIES - List of libraries when using latte.
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# LATTE_FOUND - True if latte found.
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#
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find_library(LATTE_LIBRARY NAMES latte)
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set(LATTE_LIBRARIES ${LATTE_LIBRARY})
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include(FindPackageHandleStandardArgs)
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# handle the QUIETLY and REQUIRED arguments and set LATTE_FOUND to TRUE
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# if all listed variables are TRUE
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find_package_handle_standard_args(LATTE DEFAULT_MSG LATTE_LIBRARY)
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mark_as_advanced(LATTE_LIBRARY)
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@ -580,6 +580,7 @@ USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
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"halt"_fix_halt.html,
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"heat"_fix_heat.html,
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"indent"_fix_indent.html,
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"latte"_fix_latte.html,
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"langevin (k)"_fix_langevin.html,
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"lineforce"_fix_lineforce.html,
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"momentum (k)"_fix_momentum.html,
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@ -96,6 +96,7 @@ Package, Description, Doc page, Example, Library
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"KIM"_#KIM, OpenKIM wrapper, "pair_style kim"_pair_kim.html, kim, ext
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"KOKKOS"_#KOKKOS, Kokkos-enabled styles, "Section 5.3.3"_accelerate_kokkos.html, "Benchmarks"_http://lammps.sandia.gov/bench.html, -
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"KSPACE"_#KSPACE, long-range Coulombic solvers, "kspace_style"_kspace_style.html, peptide, -
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"LATTE"_#LATTE, quantum DFTB forces via LATTE, "fix latte"_fix_latte.html, latte, ext
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"MANYBODY"_#MANYBODY, many-body potentials, "pair_style tersoff"_pair_tersoff.html, shear, -
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"MC"_#MC, Monte Carlo options, "fix gcmc"_fix_gcmc.html, -, -
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"MEAM"_#MEAM, modified EAM potential, "pair_style meam"_pair_meam.html, meam, int
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@ -695,6 +696,65 @@ bench/in.rhodo :ul
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:line
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LATTE package :link(LATTE),h4
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[Contents:]
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A fix command which wraps the LATTE DFTB code, so that molecular
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dynamics can be run with LAMMPS using density-functional tight-binding
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quantum forces calculated by LATTE.
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More information on LATTE can be found at this web site:
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"https://github.com/lanl/LATTE"_#latte_home. A brief technical
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description is given with the "fix latte"_fix_latte.html command.
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:link(latte_home,https://github.com/lanl/LATTE)
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[Authors:] Christian Negre (LANL) and Steve Plimpton (Sandia). LATTE
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itself is developed at Los Alamos National Laboratory by Marc
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Cawkwell, Anders Niklasson, and Christian Negre.
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[Install or un-install:]
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Before building LAMMPS with this package, you must first download and
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build the LATTE library. You can do this manually if you prefer;
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follow the instructions in lib/latte/README. You can also do it in
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one step from the lammps/src dir, using a command like these, which
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simply invokes the lib/latte/Install.py script with the specified
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args:
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make lib-latte # print help message
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make lib-latte args="-b" # download and build in lib/latte/LATTE-master
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make lib-latte args="-p $HOME/latte" # use existing LATTE installation in $HOME/latte
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make lib-latte args="-b -m gfortran" # download and build in lib/latte and
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# copy Makefile.lammps.gfortran to Makefile.lammps
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Note that 3 symbolic (soft) links, "includelink" and "liblink" and
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"filelink", are created in lib/latte to point into the LATTE home dir.
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When LAMMPS builds in src it will use these links. You should
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also check that the Makefile.lammps file you create is apporpriate
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for the compiler you use on your system to build LATTE.
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You can then install/un-install the package and build LAMMPS in the
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usual manner:
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make yes-latte
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make machine :pre
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make no-latte
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make machine :pre
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[Supporting info:]
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src/LATTE: filenames -> commands
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src/LATTE/README
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lib/latte/README
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"fix latte"_fix_latte.html
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examples/latte
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"LAMMPS-LATTE tutorial"_https://github.com/lanl/LATTE/wiki/Using-LATTE-through-LAMMPS :ul
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:line
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MANYBODY package :link(MANYBODY),h4
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[Contents:]
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@ -193,6 +193,7 @@ of "this page"_Section_commands.html#cmd_5.
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"halt"_fix_halt.html - terminate a dynamics run or minimization
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"heat"_fix_heat.html - add/subtract momentum-conserving heat
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"indent"_fix_indent.html - impose force due to an indenter
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"latte"_fix_latte.html - wrapper on LATTE density-functional tight-binding code
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"langevin"_fix_langevin.html - Langevin temperature control
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"lineforce"_fix_lineforce.html - constrain atoms to move in a line
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"momentum"_fix_momentum.html - zero the linear and/or angular momentum of a group of atoms
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@ -0,0 +1,210 @@
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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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fix latte command :h3
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[Syntax:]
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fix ID group-ID latte peID :pre
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ID, group-ID are documented in "fix"_fix.html command
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latte = style name of this fix command
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peID = NULL or ID of compute used to calculate per-atom energy :ul
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[Examples:]
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fix dftb all latte NULL :pre
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[Description:]
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This fix style is a wrapper on the self-consistent charge transfer
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density functional based tight binding (DFTB) code LATTE. If you
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download and build LATTE, it can be called as a library by LAMMPS via
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this fix to run dynamics or perform energy minimization using DFTB
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forces and energies computed by LATTE.
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LATTE is principally developed and supported by Marc Cawkwell and
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co-workers at Los Alamos National Laboratory (LANL). See the full
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list of contributors in the src/LATTE/README file.
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To use this fix, the LATTE program needs to be compiled as a library
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and linked with LAMMPS. LATTE can be downloaded (or cloned) from
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"https://github.com/lanl/LATTE"_https://github.com/lanl/LATTE.
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Instructions on how to download and build LATTE on your system can be
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found in the lib/latte/README. Note that you can also use the "make
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lib-latte" command from the LAMMPS src directory to automate this
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process.
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Once LAMMPS is built with the LATTE package, you can run the example
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input scripts for molecular dynamics or energy minimization that are
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found in examples/latte.
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A step-by-step tutorial can be follwed at: "LAMMPS-LATTE
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tutorial"_https://github.com/lanl/LATTE/wiki/Using-LATTE-through-LAMMPS
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The {peID} argument is not yet supported by fix latte, so it must be
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specified as NULL. Eventually it will be used to enable LAMMPS to
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calculate a Coulomb potential as an alternative to LATTE performing
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the calculation.
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:line
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LATTE is a code for performing self-consistent charge transfer
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tight-binding (SC-TB) calculations of total energies and the forces
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acting on atoms in molecules and solids. This tight-binding method is
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becoming more and more popular and widely used in chemistry,
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biochemistry, material science, etc.
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The SC-TB formalism is derived from an expansion of the Kohn-Sham
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density functional to second order in charge fluctuations about a
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reference charge of overlapping atom-centered densities and bond
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integrals are parameterized using a Slater-Koster tight-binding
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approach. This procedure, which usually is referred to as the DFTB
|
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method has been described in detail by ("Elstner"_#Elstner) and
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("Finnis"_#Finnis) and coworkers.
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The work of the LATTE developers follows that of Elstner closely with
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respect to the physical model. However, the development of LATTE is
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geared principally toward large-scale, long duration, microcanonical
|
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quantum-based Born-Oppenheimer molecular dynamics (QMD) simulations.
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One of the main bottlenecks of an electronic structure calculation is
|
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the solution of the generalized eigenvalue problem which scales with
|
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the cube of the system size O(N^3).
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|
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The Theoretical and Computer sciences divisions at Los Alamos National
|
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Laboratory have accumulated large experience addressing this issue by
|
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calculating the density matrix directly instead of using
|
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diagonalization. We typically use a recursive sparse Fermi-operator
|
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expansion using second-order spectral projection functions
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(SP2-algorithm), which was introduced by Niklasson in 2002
|
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("Niklasson2002"_#Niklasson2002), ("Rubensson"_#Rubensson),
|
||||
("Mniszewski"_#Mniszewski). When the matrices involved in the
|
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recursive expansion are sufficiently sparse, the calculation of the
|
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density matrix scales linearly as a function of the system size O(N).
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||||
Another important feature is the extended Lagrangian framework for
|
||||
Born-Oppenheimer molecular dynamics (XL-BOMD)
|
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("Niklasson2008"_#Niklasson2008) ("Niklasson2014"_#Niklasson2014),
|
||||
("Niklasson2017"_#Niklasson2017) that allows for a drastic reduction
|
||||
or even a complete removal of the iterative self-consistent field
|
||||
optimization. Often only a single density matrix calculation per
|
||||
molecular dynamics time step is required, yet total energy stability
|
||||
is well maintained. The SP2 and XL-BOMD techniques enables stable
|
||||
linear scaling MD simulations with a very small computational
|
||||
overhead. This opens a number of opportunities in many different
|
||||
areas of chemistry and materials science, as we now can simulate
|
||||
larger system sizes and longer time scales
|
||||
("Cawkwell2012"_#Cawkwell2012), ("Negre2016"_#Negre2016).
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||||
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||||
:line
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||||
|
||||
[Restart, fix_modify, output, run start/stop, minimize info:]
|
||||
|
||||
No information about this fix is written to "binary restart
|
||||
files"_restart.html.
|
||||
|
||||
The "fix_modify"_fix_modify.html {energy} option is supported by this
|
||||
fix to add the potential energy computed by LATTE to the system's
|
||||
potential energy as part of "thermodynamic output"_thermo_style.html.
|
||||
|
||||
The "fix_modify"_fix_modify.html {virial} option is supported by this
|
||||
fix to add the LATTE DFTB contribution to the system's virial as part
|
||||
of "thermodynamic output"_thermo_style.html. The default is {virial
|
||||
yes}
|
||||
|
||||
This fix computes a global scalar which can be accessed by various
|
||||
"output commands"_Section_howto.html#howto_15. The scalar is the
|
||||
potential energy discussed above. The scalar value calculated by this
|
||||
fix is "extensive".
|
||||
|
||||
No parameter of this fix can be used with the {start/stop} keywords of
|
||||
the "run"_run.html command.
|
||||
|
||||
The DFTB forces computed by LATTE via this fix are imposed during an
|
||||
energy minimization, invoked by the "minimize"_minimize.html command.
|
||||
|
||||
NOTE: If you want the potential energy associated with the DFTB
|
||||
forces to be included in the total potential energy of the system (the
|
||||
quantity being minimized), you MUST enable the
|
||||
"fix_modify"_fix_modify.html {energy} option for this fix.
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
This fix is part of the LATTE package. It is only enabled if LAMMPS
|
||||
was built with that package. See the "Making
|
||||
LAMMPS"_Section_start.html#start_3 section for more info.
|
||||
|
||||
You must use metal units, as set by the "units"_units command to use
|
||||
this fix.
|
||||
|
||||
LATTE does not currently compute per-atom energy or per-atom virial
|
||||
contributions. So they will not show up as part of the calculations
|
||||
performed by the "compute pe/atom"_compute_pe_atom.html or "compute
|
||||
stress/atom"_compute_stress_atom.html commands.
|
||||
|
||||
Currently, LAMMPS must be run in serial or as a single MPI task, to
|
||||
use this fix. This is typically not a bottleneck, since LATTE will be
|
||||
doing 99% or more of the work to compute quantum-accurate forces.
|
||||
|
||||
NOTE: NEB calculations can be done using this fix using multiple
|
||||
replicas and running LAMMPS in parallel. However, each replica must
|
||||
be run on a single MPI task. For details, see the "neb"_neb.html
|
||||
command and -partition command-line explained in "Section
|
||||
2.6"_Section_start.html#start_6 of the manual.
|
||||
|
||||
[Related commands:] none
|
||||
|
||||
[Default:] none
|
||||
|
||||
:line
|
||||
|
||||
:link(Elstner)
|
||||
[(Elstner)] M. Elstner, D. Poresag, G. Jungnickel, J. Elsner,
|
||||
M. Haugk, T. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B, 58,
|
||||
7260 (1998).
|
||||
|
||||
:link(Elstner1)
|
||||
[(Elstner)] M. Elstner, D. Poresag, G. Jungnickel, J. Elsner,
|
||||
M. Haugk, T. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B, 58,
|
||||
7260 (1998).
|
||||
|
||||
:link(Finnis)
|
||||
[(Finnis)] M. W. Finnis, A. T. Paxton, M. Methfessel, and M. van
|
||||
Schilfgarde, Phys. Rev. Lett., 81, 5149 (1998).
|
||||
|
||||
:link(Mniszewski)
|
||||
[(Mniszewski)] S. M. Mniszewski, M. J. Cawkwell, M. E. Wall,
|
||||
J. Mohd-Yusof, N. Bock, T. C. Germann, and A. M. N. Niklasson,
|
||||
J. Chem. Theory Comput., 11, 4644 (2015).
|
||||
|
||||
:link(Niklasson2002)
|
||||
[(Niklasson2002)] A. M. N. Niklasson, Phys. Rev. B, 66, 155115 (2002).
|
||||
|
||||
:link(Rubensson)
|
||||
[(Rubensson)] E. H. Rubensson, A. M. N. Niklasson, SIAM
|
||||
J. Sci. Comput. 36 (2), 147-170, (2014).
|
||||
|
||||
:link(Niklasson2008)
|
||||
[(Niklasson2008)] A. M. N. Niklasson, Phys. Rev. Lett., 100, 123004
|
||||
(2008).
|
||||
|
||||
:link(Niklasson2014)
|
||||
[(Niklasson2014)] A. M. N. Niklasson and M. Cawkwell, J. Chem. Phys.,
|
||||
141, 164123, (2014).
|
||||
|
||||
:link(Niklasson2014)
|
||||
[(Niklasson2017)] A. M. N. Niklasson, J. Chem. Phys., 147, 054103 (2017).
|
||||
|
||||
:link(Niklasson2012)
|
||||
[(Niklasson2017)] A. M. N. Niklasson, M. J. Cawkwell, Phys. Rev. B, 86
|
||||
(17), 174308 (2012).
|
||||
|
||||
:link(Negre2016)
|
||||
[(Negre2016)] C. F. A. Negre, S. M. Mniszewski, M. J. Cawkwell,
|
||||
N. Bock, M. E. Wall, and A. M. N. Niklasson, J. Chem. Theory Comp.,
|
||||
12, 3063 (2016).
|
||||
|
|
@ -79,6 +79,7 @@ granregion: use of fix wall/region/gran as boundary on granular particles
|
|||
hugoniostat: Hugoniostat shock dynamics
|
||||
indent: spherical indenter into a 2d solid
|
||||
kim: use of potentials in Knowledge Base for Interatomic Models (KIM)
|
||||
latte: use of LATTE density-functional tight-binding quantum code
|
||||
meam: MEAM test for SiC and shear (same as shear examples)
|
||||
melt: rapid melt of 3d LJ system
|
||||
micelle: self-assembly of small lipid-like molecules into 2d bilayers
|
||||
|
|
|
|||
|
|
@ -0,0 +1,36 @@
|
|||
Noints= 34
|
||||
Element1 Element2 Kind H0 B1 B2 B3 B4 B5 R1 Rcut H0 B1 B2 B3 B4 B5 R1 Rcut
|
||||
N O sss -11.430028 -2.257346 -1.152844 0.000000 0.000000 1.200000 3.500000 4.000000 0.340064 -1.703613 -0.622348 0.036738 -0.040158 1.200000 3.500000 4.000000
|
||||
N O sps 11.597479 -1.382001 -0.765170 0.000000 0.000000 1.200000 3.500000 4.000000 -0.370946 -1.040947 -0.931097 0.252441 -0.115450 1.200000 3.500000 4.000000
|
||||
O N sps 12.143744 -0.822913 -0.676127 0.000000 0.000000 1.200000 3.500000 4.000000 -0.420014 -1.107918 -0.905594 0.188424 -0.088365 1.200000 3.500000 4.000000
|
||||
N O pps 9.465191 -1.082032 -0.769214 0.000000 0.000000 1.200000 3.500000 4.000000 -0.314073 0.499050 -2.914288 2.067657 -0.738439 1.200000 3.500000 4.000000
|
||||
N O ppp -4.676789 -2.171480 -0.288002 0.000000 0.000000 1.200000 3.500000 4.000000 0.223937 -1.991867 -0.537630 -0.081270 -0.004130 1.200000 3.500000 4.000000
|
||||
C O sss -14.369472 -2.077439 -0.875471 0.000000 0.000000 1.200000 3.500000 4.000000 0.375339 -1.547372 -0.642492 0.020614 -0.026699 1.200000 3.500000 4.000000
|
||||
C O sps 9.576296 -1.156217 -0.494803 0.000000 0.000000 1.200000 3.500000 4.000000 -0.373027 -0.776043 -1.019920 0.257539 -0.102838 1.200000 3.500000 4.000000
|
||||
O C sps 14.037374 -1.192632 -0.654572 0.000000 0.000000 1.200000 3.500000 4.000000 -0.458068 -1.035067 -0.937868 0.190562 -0.077841 1.200000 3.500000 4.000000
|
||||
C O pps 9.331152 -0.718120 -0.822100 0.000000 0.000000 1.200000 3.500000 4.000000 -0.322293 0.795473 -3.476601 2.589965 -0.897800 1.200000 3.500000 4.000000
|
||||
C O ppp -5.334367 -2.263939 -0.204910 0.000000 0.000000 1.200000 3.500000 4.000000 0.244570 -1.922717 -0.573671 -0.057280 -0.004108 1.200000 3.500000 4.000000
|
||||
C N sss -7.010061 -1.730597 -0.575559 0.000000 0.000000 1.500000 3.500000 4.000000 0.263438 -1.754525 -0.584215 -0.007801 -0.021729 1.500000 3.500000 4.000000
|
||||
C N sps 7.543283 -1.293768 -0.624363 0.000000 0.000000 1.500000 3.500000 4.000000 -0.326609 -1.197485 -0.807786 0.134891 -0.084373 1.500000 3.500000 4.000000
|
||||
N C sps 9.090970 -1.494255 -0.616711 0.000000 0.000000 1.500000 3.500000 4.000000 -0.337943 -1.335442 -0.769693 0.119373 -0.079493 1.500000 3.500000 4.000000
|
||||
C N pps 6.892240 -0.931920 -0.769164 0.000000 0.000000 1.500000 3.500000 4.000000 -0.350240 -0.467439 -1.849316 1.854403 -0.988471 1.500000 3.500000 4.000000
|
||||
C N ppp -2.903346 -2.149349 -0.253006 0.000000 0.000000 1.500000 3.500000 4.000000 0.158424 -2.114409 -0.582346 -0.051076 -0.006183 1.500000 3.500000 4.000000
|
||||
C C sss -9.404207 -1.363297 -0.507128 0.000000 0.000000 1.400000 3.500000 4.000000 0.346977 -1.519820 -0.570812 -0.013518 -0.015829 1.400000 3.500000 4.000000
|
||||
C C sps 8.662429 -1.047410 -0.661999 0.000000 0.000000 1.400000 3.500000 4.000000 -0.400467 -0.984048 -0.853949 0.157178 -0.073381 1.400000 3.500000 4.000000
|
||||
C C pps 6.811512 -0.552299 -0.776890 0.000000 0.000000 1.400000 3.500000 4.000000 -0.382417 0.102889 -2.786680 2.646356 -1.134320 1.400000 3.500000 4.000000
|
||||
C C ppp -3.550127 -1.925572 -0.132715 0.000000 0.000000 1.400000 3.500000 4.000000 0.214357 -1.948923 -0.578323 -0.034356 -0.007257 1.400000 3.500000 4.000000
|
||||
H C sss -9.072577 -1.393093 -0.430611 0.000000 0.000000 1.100000 3.500000 4.000000 0.416003 -1.459596 -0.654874 0.009140 -0.012658 1.100000 3.500000 4.000000
|
||||
H C sps 8.176008 -0.985177 -0.427403 0.000000 0.000000 1.100000 3.500000 4.000000 -0.495695 -0.901626 -1.007214 0.189808 -0.057087 1.100000 3.500000 4.000000
|
||||
H H sss -9.340000 -1.145903 -0.391777 0.000000 0.000000 0.750000 3.500000 4.000000 0.575007 -1.391261 -0.778831 0.080209 -0.017759 0.750000 3.500000 4.000000
|
||||
O O sss -12.737687 -1.851608 -0.666621 0.000000 0.000000 1.200000 3.500000 4.000000 0.296445 -1.911896 -0.663451 0.038054 -0.046608 1.200000 3.500000 4.000000
|
||||
O O sps 13.683050 -1.684554 -0.468349 0.000000 0.000000 1.200000 3.500000 4.000000 -0.362143 -1.285274 -0.939591 0.204641 -0.106438 1.200000 3.500000 4.000000
|
||||
O O pps 9.460772 -1.211748 -0.581016 0.000000 0.000000 1.200000 3.500000 4.000000 -0.312044 0.121814 -2.519352 1.681266 -0.644566 1.200000 3.500000 4.000000
|
||||
O O ppp -4.494595 -2.709223 -0.284124 0.000000 0.000000 1.200000 3.500000 4.000000 0.193010 -2.168462 -0.580629 -0.105104 0.004891 1.200000 3.500000 4.000000
|
||||
H O sss -12.230931 -1.808632 -0.421164 0.000000 0.000000 1.000000 3.500000 4.000000 0.404725 -1.702546 -0.707938 0.074904 -0.039922 1.000000 3.500000 4.000000
|
||||
H O sps 9.466088 -1.321262 -0.386336 0.000000 0.000000 1.000000 3.500000 4.000000 -0.447660 -0.952979 -1.163537 0.400616 -0.156965 1.000000 3.500000 4.000000
|
||||
N N sss -7.710330 -2.365312 -0.525527 0.000000 0.000000 1.500000 3.500000 4.000000 0.231654 -1.879002 -0.572765 -0.004579 -0.031106 1.500000 3.500000 4.000000
|
||||
N N sps 8.222314 -1.612118 -0.690081 0.000000 0.000000 1.500000 3.500000 4.000000 -0.305271 -1.385158 -0.751032 0.114531 -0.090839 1.500000 3.500000 4.000000
|
||||
N N pps 7.178570 -1.176467 -0.571049 0.000000 0.000000 1.500000 3.500000 4.000000 -0.324668 -0.547805 -1.638658 1.495168 -0.827868 1.500000 3.500000 4.000000
|
||||
N N ppp -2.829344 -2.408049 -0.387709 0.000000 0.000000 1.500000 3.500000 4.000000 0.142909 -2.162036 -0.571942 -0.071640 -0.004682 1.500000 3.500000 4.000000
|
||||
H N sss -12.095890 -1.519057 -0.277247 0.000000 0.000000 1.000000 3.500000 4.000000 0.446693 -1.500463 -0.657448 0.065741 -0.037004 1.000000 3.500000 4.000000
|
||||
H N sps 9.851338 -1.231616 -0.370836 0.000000 0.000000 1.000000 3.500000 4.000000 -0.501530 -0.785734 -1.123232 0.394878 -0.148501 1.000000 3.500000 4.000000
|
||||
|
|
@ -0,0 +1,7 @@
|
|||
Noelem= 5
|
||||
Element basis Numel Es Ep Ed Ef Mass HubbardU Wss Wpp Wdd Wff
|
||||
N sp 5.0 -18.58 -7.09 0.0 0.0 14.0067 15.93 0.0 -0.6950 0.0 0.0
|
||||
O sp 6.0 -23.96 -9.02 0.0 0.0 15.9994 12.15 0.0 -0.7577 0.0 0.0
|
||||
H s 1.0 -6.35 0.0 0.0 0.0 1.0079 12.85 -1.7937 0.0 0.0 0.0
|
||||
C sp 4.0 -13.75 -5.28 0.0 0.0 12.01 10.0 0.0 -0.621 0.0 0.0
|
||||
Ti sd 4.0 -5.5 0.0 -3.0 0.0 47.867 10.0 0.0 0.0 0.0 0.0
|
||||
|
|
@ -0,0 +1,12 @@
|
|||
Nopps= 10
|
||||
Ele1 Ele2 A0 A1 A2 A3 A4 A5 A6 C R1 Rcut
|
||||
N O 13.182426 20.050322 -46.806321 38.206953 -12.319656 0.000000 0.000000 0.000000 1.600000 1.700000
|
||||
C N 88.953762 10.294988 -27.706877 22.101434 -6.836438 0.000000 0.000000 0.000000 1.600000 1.700000
|
||||
C O 0.944093 30.116337 -59.608215 45.107654 -13.178839 0.000000 0.000000 0.000000 1.600000 1.700000
|
||||
C H 104.889589 3.971095 -23.823043 26.408093 -11.317522 0.000000 0.000000 0.000000 1.200000 1.300000
|
||||
C C 3.962931 24.467772 -51.156024 39.031644 -11.342979 0.000000 0.000000 0.000000 1.600000 1.700000
|
||||
H H 38.512100 3.887860 -37.769100 57.083500 -34.512200 0.000000 0.000000 0.000000 0.900000 1.000000
|
||||
N N 43.228899 15.004605 -36.621777 29.234888 -8.912743 0.000000 0.000000 0.000000 1.600000 1.700000
|
||||
N H 0.625470 28.081241 -63.414297 53.286361 -17.352234 0.000000 0.000000 0.000000 1.300000 1.400000
|
||||
O O 10.999870 19.303033 -45.747853 37.946431 -11.935755 0.000000 0.000000 0.000000 1.500000 1.600000
|
||||
O H 0.481176 33.175383 -81.158683 74.935408 -26.792315 0.000000 0.000000 0.000000 1.200000 1.300000
|
||||
|
|
@ -0,0 +1,63 @@
|
|||
LAMMPS Description
|
||||
|
||||
45 atoms
|
||||
|
||||
3 atom types
|
||||
|
||||
0.0000000000000000 17.202999999999999 xlo xhi
|
||||
0.0000000000000000 18.009000000000000 ylo yhi
|
||||
0.0000000000000000 21.643000000000001 zlo zhi
|
||||
|
||||
Masses
|
||||
|
||||
1 15.9994
|
||||
2 12.01
|
||||
3 1.0079
|
||||
|
||||
Atoms
|
||||
|
||||
1 1 1 0.0 8.62700 8.66700 12.48600
|
||||
2 1 1 0.0 9.11200 9.11800 10.27300
|
||||
3 1 1 0.0 8.45700 11.33100 10.49000
|
||||
4 1 1 0.0 11.72600 8.36500 10.66700
|
||||
5 1 1 0.0 8.06500 8.99400 7.93600
|
||||
6 1 2 0.0 9.62800 9.07200 11.59100
|
||||
7 1 3 0.0 9.90900 10.08300 11.89200
|
||||
8 1 2 0.0 9.07000 10.40400 9.64000
|
||||
9 1 1 0.0 6.14600 11.61000 8.00500
|
||||
10 1 1 0.0 11.07200 10.13000 8.37600
|
||||
11 1 1 0.0 6.10200 10.00900 11.62100
|
||||
12 1 2 0.0 8.14000 10.29100 8.45100
|
||||
13 1 3 0.0 8.49000 10.91200 7.62300
|
||||
14 1 1 0.0 7.41500 7.08400 14.43400
|
||||
15 1 2 0.0 10.75100 8.07000 11.65100
|
||||
16 1 3 0.0 11.24000 8.11800 12.63400
|
||||
17 1 2 0.0 7.09000 11.63400 10.17000
|
||||
18 1 3 0.0 7.06900 12.69800 9.91100
|
||||
19 1 2 0.0 7.97200 7.44200 12.14000
|
||||
20 1 3 0.0 7.54700 7.58300 11.13800
|
||||
21 1 1 0.0 11.24900 5.73000 11.78600
|
||||
22 1 2 0.0 10.26800 6.65900 11.37300
|
||||
23 1 3 0.0 10.12300 6.53400 10.29200
|
||||
24 1 2 0.0 6.78400 10.79500 8.95500
|
||||
25 1 3 0.0 6.12100 9.95500 9.19600
|
||||
26 1 2 0.0 10.47500 10.88300 9.39800
|
||||
27 1 3 0.0 10.49500 11.92100 9.06900
|
||||
28 1 3 0.0 11.09100 10.82000 10.30900
|
||||
29 1 2 0.0 8.99100 6.32000 12.11700
|
||||
30 1 3 0.0 9.23100 6.01100 13.14400
|
||||
31 1 2 0.0 6.86600 7.25300 13.14500
|
||||
32 1 3 0.0 6.17700 8.10100 13.15700
|
||||
33 1 3 0.0 6.28900 6.35300 12.94300
|
||||
34 1 2 0.0 6.24000 11.39400 11.39300
|
||||
35 1 3 0.0 6.66500 11.86500 12.28300
|
||||
36 1 3 0.0 5.23100 11.78100 11.26000
|
||||
37 1 1 0.0 8.34300 5.24100 11.48000
|
||||
38 1 3 0.0 12.00100 9.28600 10.78200
|
||||
39 1 3 0.0 12.06300 5.97500 11.33000
|
||||
40 1 3 0.0 6.99600 9.67600 11.79700
|
||||
41 1 3 0.0 7.93700 7.87600 14.60900
|
||||
42 1 3 0.0 10.95500 9.19800 8.60700
|
||||
43 1 3 0.0 5.94400 11.05900 7.24100
|
||||
44 1 3 0.0 7.94900 8.39500 8.68400
|
||||
45 1 3 0.0 8.96400 4.50300 11.48800
|
||||
|
|
@ -0,0 +1,41 @@
|
|||
LAMMPS Description
|
||||
|
||||
24 atoms
|
||||
|
||||
2 atom types
|
||||
|
||||
0.0000000000000000 6.2670000000000003 xlo xhi
|
||||
0.0000000000000000 6.2670000000000003 ylo yhi
|
||||
0.0000000000000000 6.2670000000000003 zlo zhi
|
||||
|
||||
Masses
|
||||
|
||||
1 15.994915008544922
|
||||
2 1.0078250169754028
|
||||
|
||||
Atoms
|
||||
|
||||
1 1 1 0.0 3.08800 3.70000 3.12400
|
||||
2 1 2 0.0 4.05800 3.70000 3.12400
|
||||
3 1 2 0.0 2.76400 3.13200 3.84100
|
||||
4 1 1 0.0 2.47000 0.39000 1.36000
|
||||
5 1 2 0.0 1.54000 0.37000 1.73000
|
||||
6 1 2 0.0 2.48000 0.00000 0.44000
|
||||
7 1 1 0.0 1.99300 0.41700 5.25000
|
||||
8 1 2 0.0 2.39300 1.32700 5.16000
|
||||
9 1 2 0.0 0.99300 0.49700 5.31000
|
||||
10 1 1 0.0 2.05300 6.09700 3.48000
|
||||
11 1 2 0.0 2.12300 5.20700 3.02000
|
||||
12 1 2 0.0 1.11300 0.17000 3.40000
|
||||
13 1 1 0.0 4.90000 5.37700 2.14000
|
||||
14 1 2 0.0 5.51000 6.17700 2.18000
|
||||
15 1 2 0.0 3.95000 5.68700 2.21000
|
||||
16 1 1 0.0 0.92000 3.82700 0.56000
|
||||
17 1 2 0.0 0.00000 3.54700 0.27000
|
||||
18 1 2 0.0 1.23000 4.59700 0.00000
|
||||
19 1 1 0.0 0.89000 2.03700 3.41000
|
||||
20 1 2 0.0 0.72000 2.86700 2.87000
|
||||
21 1 2 0.0 1.79000 1.66700 3.19000
|
||||
22 1 1 0.0 4.45000 4.61700 5.43000
|
||||
23 1 2 0.0 4.75000 3.89700 4.81000
|
||||
24 1 2 0.0 4.06000 4.21700 6.26000
|
||||
|
|
@ -0,0 +1,40 @@
|
|||
# simple sucrose model with LATTE
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
atom_modify sort 0 0.0 # turn off sorting of the coordinates
|
||||
|
||||
read_data data.sucrose
|
||||
|
||||
# replicate system if requested
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable nrep equal v_x*v_y*v_z
|
||||
if "${nrep} > 1" then "replicate $x $y $z"
|
||||
|
||||
# initialize system
|
||||
|
||||
velocity all create 0.0 87287 loop geom
|
||||
|
||||
pair_style zero 1.0
|
||||
pair_coeff * *
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
|
||||
timestep 0.00025
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all latte NULL
|
||||
fix_modify 2 energy yes
|
||||
|
||||
thermo_style custom step temp pe etotal press
|
||||
|
||||
# dynamics
|
||||
|
||||
thermo 10
|
||||
run 100
|
||||
|
|
@ -0,0 +1,40 @@
|
|||
# simple water model with LATTE
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
atom_modify sort 0 0.0 # turn off sorting of the coordinates
|
||||
|
||||
read_data data.water
|
||||
|
||||
# replicate system if requested
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable nrep equal v_x*v_y*v_z
|
||||
if "${nrep} > 1" then "replicate $x $y $z"
|
||||
|
||||
# initialize system
|
||||
|
||||
velocity all create 0.0 87287 loop geom
|
||||
|
||||
pair_style zero 1.0
|
||||
pair_coeff * *
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
|
||||
timestep 0.00025
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all latte NULL
|
||||
fix_modify 2 energy yes
|
||||
|
||||
thermo_style custom step temp pe etotal press
|
||||
|
||||
# dynamics
|
||||
|
||||
thermo 10
|
||||
run 100
|
||||
|
|
@ -0,0 +1,41 @@
|
|||
# simple water model with LATTE
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
atom_modify sort 0 0.0 # turn off sorting of the coordinates
|
||||
|
||||
read_data data.water
|
||||
|
||||
# replicate system if requested
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable nrep equal v_x*v_y*v_z
|
||||
if "${nrep} > 1" then "replicate $x $y $z"
|
||||
|
||||
# initialize system
|
||||
|
||||
velocity all create 0.0 87287 loop geom
|
||||
|
||||
pair_style zero 1.0
|
||||
pair_coeff * *
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
|
||||
timestep 0.00025
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all latte NULL
|
||||
fix_modify 2 energy yes
|
||||
|
||||
thermo_style custom step temp pe etotal press
|
||||
|
||||
# minimization
|
||||
|
||||
thermo 10
|
||||
min_style fire
|
||||
minimize 1.0e-9 1.0e-9 500 500
|
||||
|
|
@ -0,0 +1,40 @@
|
|||
LATTE INPUT FILE
|
||||
================
|
||||
#This input file resumes the content of MDcontroller and TBparam/control.in
|
||||
#The parser will only read it is present inside the running folder.
|
||||
#In case this file is not present Latte will read the two files as original.
|
||||
#The order of the keywords is not important in this file.
|
||||
#To get a full description of these keywords please see:
|
||||
## https://github.com/lanl/LATTE/blob/master/Manual/LATTE_manual.pdf
|
||||
|
||||
#General controls
|
||||
CONTROL{
|
||||
xControl= 1
|
||||
BASISTYPE= NONORTHO
|
||||
COORDSFILE= "./coords.dat"
|
||||
PARAMPATH= "/home/user/LATTE/TBparam"
|
||||
KBT= 0.0
|
||||
ENTROPYKIND= 1
|
||||
PPOTON= 1
|
||||
SPINON= 0 SPINTOL= 1.0e-4
|
||||
ELECTRO= 1 ELECMETH= 0 ELEC_QTOL= 1.0e-8
|
||||
MAXSCF= 450
|
||||
BREAKTOL= 1.0E-6 MINSP2ITER= 22 SP2CONV= REL
|
||||
FULLQCONV= 1 QITER= 3
|
||||
QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25
|
||||
SPARSEON= 1 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4
|
||||
MSPARSE= 1500
|
||||
RELAX= 0 RELAXTYPE= SD MAXITER= 100000 RLXFTOL= 0.0000001
|
||||
SKIN= 1.0
|
||||
CHARGE= 0
|
||||
XBO= 1
|
||||
XBODISON= 1
|
||||
XBODISORDER= 5
|
||||
KON= 0
|
||||
}
|
||||
|
||||
#Controls for QMD (if using lammps MAXITER must be set to -1)
|
||||
MDCONTROL{
|
||||
MAXITER= -1
|
||||
}
|
||||
|
||||
|
|
@ -0,0 +1,406 @@
|
|||
The log file for latte_lib
|
||||
|
||||
CONTROL{ }
|
||||
|
||||
WARNING: variable JobName= is missing. I will use a default value instead ...
|
||||
WARNING: variable PARAMPATH= is missing. I will use a default value instead ...
|
||||
WARNING: variable DEBUGON= is missing. I will use a default value instead ...
|
||||
WARNING: variable FERMIM= is missing. I will use a default value instead ...
|
||||
WARNING: variable CGORLIB= is missing. I will use a default value instead ...
|
||||
WARNING: variable NORECS= is missing. I will use a default value instead ...
|
||||
WARNING: variable VDWON= is missing. I will use a default value instead ...
|
||||
WARNING: variable ORDERNMOL= is missing. I will use a default value instead ...
|
||||
WARNING: variable LCNON= is missing. I will use a default value instead ...
|
||||
WARNING: variable LCNITER= is missing. I will use a default value instead ...
|
||||
WARNING: variable MDON= is missing. I will use a default value instead ...
|
||||
WARNING: variable PBCON= is missing. I will use a default value instead ...
|
||||
WARNING: variable RESTART= is missing. I will use a default value instead ...
|
||||
WARNING: variable NGPU= is missing. I will use a default value instead ...
|
||||
WARNING: variable COMPFORCE= is missing. I will use a default value instead ...
|
||||
WARNING: variable DOSFIT= is missing. I will use a default value instead ...
|
||||
WARNING: variable INTS2FIT= is missing. I will use a default value instead ...
|
||||
WARNING: variable NFITSTEP= is missing. I will use a default value instead ...
|
||||
WARNING: variable QFIT= is missing. I will use a default value instead ...
|
||||
WARNING: variable PPFITON= is missing. I will use a default value instead ...
|
||||
WARNING: variable ALLFITON= is missing. I will use a default value instead ...
|
||||
WARNING: variable PPSTEP= is missing. I will use a default value instead ...
|
||||
WARNING: variable BISTEP= is missing. I will use a default value instead ...
|
||||
WARNING: variable PP2FIT= is missing. I will use a default value instead ...
|
||||
WARNING: variable BINT2FIT= is missing. I will use a default value instead ...
|
||||
WARNING: variable PPNMOL= is missing. I will use a default value instead ...
|
||||
WARNING: variable PPNGEOM= is missing. I will use a default value instead ...
|
||||
WARNING: variable PARREP= is missing. I will use a default value instead ...
|
||||
WARNING: variable VERBOSE= is missing. I will use a default value instead ...
|
||||
WARNING: variable MIXER= is missing. I will use a default value instead ...
|
||||
WARNING: variable RESTARTLIB= is missing. I will use a default value instead ...
|
||||
WARNING: variable CGTOL= is missing. I will use a default value instead ...
|
||||
WARNING: variable ELEC_ETOL= is missing. I will use a default value instead ...
|
||||
WARNING: variable COULACC= is missing. I will use a default value instead ...
|
||||
WARNING: variable COULCUT= is missing. I will use a default value instead ...
|
||||
WARNING: variable COULR1= is missing. I will use a default value instead ...
|
||||
WARNING: variable CHTOL= is missing. I will use a default value instead ...
|
||||
WARNING: variable BETA= is missing. I will use a default value instead ...
|
||||
WARNING: variable MCSIGMA= is missing. I will use a default value instead ...
|
||||
WARNING: variable PPBETA= is missing. I will use a default value instead ...
|
||||
WARNING: variable PPSIGMA= is missing. I will use a default value instead ...
|
||||
WARNING: variable ER= is missing. I will use a default value instead ...
|
||||
WARNING: variable INITIALIZED= is missing. I will use a default value instead ...
|
||||
|
||||
|
||||
############### Parameters used for this run ################
|
||||
CONTROL{
|
||||
xControl= 1
|
||||
DEBUGON= 0
|
||||
FERMIM= 6
|
||||
CGORLIB= 1
|
||||
NORECS= 1
|
||||
ENTROPYKIND= 1
|
||||
PPOTON= 1
|
||||
VDWON= 0
|
||||
SPINON= 0
|
||||
ELECTRO= 1
|
||||
ELECMETH= 0
|
||||
MAXSCF= 450
|
||||
MINSP2ITER= 22
|
||||
FULLQCONV= 1
|
||||
QITER= 3
|
||||
ORDERNMOL= 0
|
||||
SPARSEON= 1
|
||||
THRESHOLDON= 1
|
||||
FILLINSTOP= 100
|
||||
BLKSZ= 4
|
||||
MSPARSE= 1500
|
||||
LCNON= 0
|
||||
LCNITER= 4
|
||||
RELAX= 0
|
||||
MAXITER= 100000
|
||||
MDON= 1
|
||||
PBCON= 1
|
||||
RESTART= 0
|
||||
CHARGE= 0
|
||||
XBO= 1
|
||||
XBODISON= 1
|
||||
XBODISORDER= 5
|
||||
NGPU= 2
|
||||
KON= 0
|
||||
COMPFORCE= 1
|
||||
DOSFIT= 0
|
||||
INTS2FIT= 1
|
||||
NFITSTEP= 5000
|
||||
QFIT= 0
|
||||
PPFITON= 0
|
||||
ALLFITON= 0
|
||||
PPSTEP= 500
|
||||
BISTEP= 500
|
||||
PP2FIT= 2
|
||||
BINT2FIT= 6
|
||||
PPNMOL= 10
|
||||
PPNGEOM= 200
|
||||
PARREP= 0
|
||||
VERBOSE= 0
|
||||
MIXER= 0
|
||||
RESTARTLIB= 0
|
||||
CGTOL= 9.9999999747524271E-007
|
||||
KBT= 0.0000000000000000
|
||||
SPINTOL= 1.0000000000000000E-004
|
||||
ELEC_ETOL= 1.0000000474974513E-003
|
||||
ELEC_QTOL= 1.0000000000000000E-008
|
||||
COULACC= 9.9999999747524271E-007
|
||||
COULCUT= -500.00000000000000
|
||||
COULR1= 500.00000000000000
|
||||
BREAKTOL= 9.9999999999999995E-007
|
||||
QMIX= 0.25000000000000000
|
||||
SPINMIX= 0.25000000000000000
|
||||
MDMIX= 0.25000000000000000
|
||||
NUMTHRESH= 9.9999999999999995E-007
|
||||
CHTOL= 9.9999997764825821E-003
|
||||
SKIN= 1.0000000000000000
|
||||
RLXFTOL= 9.9999999999999995E-008
|
||||
BETA= 1000.0000000000000
|
||||
MCSIGMA= 0.20000000298023224
|
||||
PPBETA= 1000.0000000000000
|
||||
PPSIGMA= 9.9999997764825821E-003
|
||||
ER= 1.0000000000000000
|
||||
JobName=MyJob
|
||||
BASISTYPE=NONORTHO
|
||||
SP2CONV=REL
|
||||
RELAXTYPE=SD
|
||||
PARAMPATH=./TBparam
|
||||
COORDSFILE=./coords.dat
|
||||
INITIALIZED= F
|
||||
}
|
||||
|
||||
./TBparam/electrons.dat
|
||||
MDCONTROL{ }
|
||||
|
||||
WARNING: variable RNDIST= is missing. I will use a default value instead ...
|
||||
WARNING: variable SEEDINIT= is missing. I will use a default value instead ...
|
||||
WARNING: variable NPTTYPE= is missing. I will use a default value instead ...
|
||||
WARNING: variable UDNEIGH= is missing. I will use a default value instead ...
|
||||
WARNING: variable DUMPFREQ= is missing. I will use a default value instead ...
|
||||
WARNING: variable RSFREQ= is missing. I will use a default value instead ...
|
||||
WARNING: variable WRTFREQ= is missing. I will use a default value instead ...
|
||||
WARNING: variable TOINITTEMP5= is missing. I will use a default value instead ...
|
||||
WARNING: variable THERMPER= is missing. I will use a default value instead ...
|
||||
WARNING: variable THERMRUN= is missing. I will use a default value instead ...
|
||||
WARNING: variable NVTON= is missing. I will use a default value instead ...
|
||||
WARNING: variable NPTON= is missing. I will use a default value instead ...
|
||||
WARNING: variable AVEPER= is missing. I will use a default value instead ...
|
||||
WARNING: variable SEED= is missing. I will use a default value instead ...
|
||||
WARNING: variable SHOCKON= is missing. I will use a default value instead ...
|
||||
WARNING: variable SHOCKSTART= is missing. I will use a default value instead ...
|
||||
WARNING: variable SHOCKDIR= is missing. I will use a default value instead ...
|
||||
WARNING: variable MDADAPT= is missing. I will use a default value instead ...
|
||||
WARNING: variable GETHUG= is missing. I will use a default value instead ...
|
||||
WARNING: variable RSLEVEL= is missing. I will use a default value instead ...
|
||||
WARNING: variable DT= is missing. I will use a default value instead ...
|
||||
WARNING: variable TEMPERATURE= is missing. I will use a default value instead ...
|
||||
WARNING: variable FRICTION= is missing. I will use a default value instead ...
|
||||
WARNING: variable PTARGET= is missing. I will use a default value instead ...
|
||||
WARNING: variable UPARTICLE= is missing. I will use a default value instead ...
|
||||
WARNING: variable USHOCK= is missing. I will use a default value instead ...
|
||||
WARNING: variable C0= is missing. I will use a default value instead ...
|
||||
WARNING: variable E0= is missing. I will use a default value instead ...
|
||||
WARNING: variable V0= is missing. I will use a default value instead ...
|
||||
WARNING: variable P0= is missing. I will use a default value instead ...
|
||||
WARNING: variable DUMMY= is missing. I will use a default value instead ...
|
||||
|
||||
|
||||
############### Parameters used for this run ################
|
||||
MDCONTROL{
|
||||
MAXITER= -1
|
||||
UDNEIGH= 1
|
||||
DUMPFREQ= 250
|
||||
RSFREQ= 500
|
||||
WRTFREQ= 25
|
||||
TOINITTEMP5= 1
|
||||
THERMPER= 500
|
||||
THERMRUN= 50000
|
||||
NVTON= 0
|
||||
NPTON= 0
|
||||
AVEPER= 1000
|
||||
SEED= 54
|
||||
SHOCKON= 0
|
||||
SHOCKSTART= 100000
|
||||
SHOCKDIR= 1
|
||||
MDADAPT= 0
|
||||
GETHUG= 0
|
||||
RSLEVEL= 0
|
||||
DT= 0.25000000000000000
|
||||
TEMPERATURE= 300.00000000000000
|
||||
FRICTION= 1000.0000000000000
|
||||
PTARGET= 0.0000000000000000
|
||||
UPARTICLE= 500.00000000000000
|
||||
USHOCK= -4590.0000000000000
|
||||
C0= 1300.0000000000000
|
||||
E0= -795.72497558593750
|
||||
V0= 896.98486328125000
|
||||
P0= 8.3149001002311707E-002
|
||||
RNDIST=GAUSSIAN
|
||||
SEEDINIT=UNIFORM
|
||||
NPTTYPE=ISO
|
||||
DUMMY= F
|
||||
}
|
||||
|
||||
LIBCALLS 0
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15165627147849 13.850829743067372 0.0000000000000000 3.9653384620309846
|
||||
LIBCALLS 1
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15142147081917 13.850596160685321 0.0000000000000000 3.9653428217526296
|
||||
LIBCALLS 2
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15072431717670 13.849902902335046 0.0000000000000000 3.9653556077235628
|
||||
LIBCALLS 3
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14958682134301 13.848772166382796 0.0000000000000000 3.9653762812719782
|
||||
LIBCALLS 4
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14804481054080 13.847240065975685 0.0000000000000000 3.9654039257311324
|
||||
LIBCALLS 5
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14614669298459 13.845355347298943 0.0000000000000000 3.9654372593625880
|
||||
LIBCALLS 6
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14395200541782 13.843177681164811 0.0000000000000000 3.9654747563744728
|
||||
LIBCALLS 7
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14152950027858 13.840775605612510 0.0000000000000000 3.9655146828204026
|
||||
LIBCALLS 8
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13895477239572 13.838224210058369 0.0000000000000000 3.9655551214573213
|
||||
LIBCALLS 9
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13630808318862 13.835602658269416 0.0000000000000000 3.9655940696401335
|
||||
LIBCALLS 10
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13367156672246 13.832991646694552 0.0000000000000000 3.9656294961085377
|
||||
LIBCALLS 11
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13112695791978 13.830470890853416 0.0000000000000000 3.9656594331001127
|
||||
LIBCALLS 12
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12875304084571 13.828116721514562 0.0000000000000000 3.9656820468287637
|
||||
LIBCALLS 13
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12662314462005 13.825999860613845 0.0000000000000000 3.9656956633599689
|
||||
LIBCALLS 14
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12480303363179 13.824183432931337 0.0000000000000000 3.9656988576578489
|
||||
LIBCALLS 15
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12334906554690 13.822721254684298 0.0000000000000000 3.9656905013961525
|
||||
LIBCALLS 16
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12230649281338 13.821656427050725 0.0000000000000000 3.9656697961568699
|
||||
LIBCALLS 17
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12170820445976 13.821020251989051 0.0000000000000000 3.9656362957330207
|
||||
LIBCALLS 18
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12157378544725 13.820831478957400 0.0000000000000000 3.9655899465557289
|
||||
LIBCALLS 19
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12190902409918 13.821095885466233 0.0000000000000000 3.9655310732858191
|
||||
LIBCALLS 20
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12270578464654 13.821806190548854 0.0000000000000000 3.9654603894825375
|
||||
LIBCALLS 21
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12394226924755 13.822942298269552 0.0000000000000000 3.9653789701528157
|
||||
LIBCALLS 22
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12558369933174 13.824471866833779 0.0000000000000000 3.9652882392864672
|
||||
LIBCALLS 23
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12758334335854 13.826351196916939 0.0000000000000000 3.9651899208403507
|
||||
LIBCALLS 24
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12988392857540 13.828526429544008 0.0000000000000000 3.9650859962581815
|
||||
LIBCALLS 25
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13241933900565 13.830935038404082 0.0000000000000000 3.9649786471076300
|
||||
LIBCALLS 26
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13511663668885 13.833507593821677 0.0000000000000000 3.9648702062183578
|
||||
LIBCALLS 27
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13789821166085 13.836169765592846 0.0000000000000000 3.9647630647732250
|
||||
LIBCALLS 28
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14068416314257 13.838844520440762 0.0000000000000000 3.9646596094056243
|
||||
LIBCALLS 29
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14339478125902 13.841454456993119 0.0000000000000000 3.9645621614306648
|
||||
LIBCALLS 30
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14595299166797 13.843924209084781 0.0000000000000000 3.9644728862209537
|
||||
LIBCALLS 31
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14828672908391 13.846182838096166 0.0000000000000000 3.9643937231592781
|
||||
LIBCALLS 32
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15033121417270 13.848166127650318 0.0000000000000000 3.9643263326484774
|
||||
LIBCALLS 33
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15203097820654 13.849818691045462 0.0000000000000000 3.9642720350529470
|
||||
LIBCALLS 34
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15334158494318 13.851095804201121 0.0000000000000000 3.9642317563508436
|
||||
LIBCALLS 35
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15423101277941 13.851964884709183 0.0000000000000000 3.9642060118064197
|
||||
LIBCALLS 36
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15468060067406 13.852406550643760 0.0000000000000000 3.9641948735126151
|
||||
LIBCALLS 37
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15468556770435 13.852415210893483 0.0000000000000000 3.9641979705462513
|
||||
LIBCALLS 38
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15425506702360 13.851999160128511 0.0000000000000000 3.9642145018322728
|
||||
LIBCALLS 39
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15341177086162 13.851180175004831 0.0000000000000000 3.9642432622019754
|
||||
LIBCALLS 40
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15219100341108 13.849992631968849 0.0000000000000000 3.9642826797086155
|
||||
LIBCALLS 41
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15063948253476 13.848482189284203 0.0000000000000000 3.9643308764467280
|
||||
LIBCALLS 42
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14881366363778 13.846704095034502 0.0000000000000000 3.9643857194231229
|
||||
LIBCALLS 43
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14677783841711 13.844721197666447 0.0000000000000000 3.9644449063996254
|
||||
LIBCALLS 44
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14460195130079 13.842601745208173 0.0000000000000000 3.9645060327113080
|
||||
LIBCALLS 45
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14235930197236 13.840417063344470 0.0000000000000000 3.9645666751650537
|
||||
LIBCALLS 46
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14012416839108 13.838239201362184 0.0000000000000000 3.9646244709241216
|
||||
LIBCALLS 47
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13796944534135 13.836138629087953 0.0000000000000000 3.9646771958199687
|
||||
LIBCALLS 48
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13596436459642 13.834182058508610 0.0000000000000000 3.9647228360374207
|
||||
LIBCALLS 49
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13417236277201 13.832430452024822 0.0000000000000000 3.9647596471475066
|
||||
LIBCALLS 50
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13264918465853 13.830937266579358 0.0000000000000000 3.9647862263274365
|
||||
LIBCALLS 51
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13144121811348 13.829746970164395 0.0000000000000000 3.9648015300858930
|
||||
LIBCALLS 52
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13058418584075 13.828893856279002 0.0000000000000000 3.9648049379175174
|
||||
LIBCALLS 53
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13010212355317 13.828401171909800 0.0000000000000000 3.9647962482159476
|
||||
LIBCALLS 54
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13000675986638 13.828280567696357 0.0000000000000000 3.9647757005033171
|
||||
LIBCALLS 55
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13029725443062 13.828531873218640 0.0000000000000000 3.9647439679967813
|
||||
LIBCALLS 56
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13096031859556 13.829143196581525 0.0000000000000000 3.9647021412055241
|
||||
LIBCALLS 57
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13197071275096 13.830091344339912 0.0000000000000000 3.9646517009757813
|
||||
LIBCALLS 58
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13329208290526 13.831342554670950 0.0000000000000000 3.9645944691057076
|
||||
LIBCALLS 59
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13487817952188 13.832853532802908 0.0000000000000000 3.9645325717081379
|
||||
LIBCALLS 60
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13667431785007 13.834572772174083 0.0000000000000000 3.9644683636269380
|
||||
LIBCALLS 61
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13861917436014 13.836442137716100 0.0000000000000000 3.9644043716683206
|
||||
LIBCALLS 62
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14064674344610 13.838398678492441 0.0000000000000000 3.9643432117931376
|
||||
LIBCALLS 63
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14268847880851 13.840376626541268 0.0000000000000000 3.9642875107994442
|
||||
LIBCALLS 64
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14467552446979 13.842309527587247 0.0000000000000000 3.9642398279114381
|
||||
LIBCALLS 65
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14654097615647 13.844132438475109 0.0000000000000000 3.9642025589783412
|
||||
LIBCALLS 66
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14822207995957 13.845784117078871 0.0000000000000000 3.9641778771678413
|
||||
LIBCALLS 67
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14966231911774 13.847209123749478 0.0000000000000000 3.9641676470155103
|
||||
LIBCALLS 68
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15081329445576 13.848359751049152 0.0000000000000000 3.9641733618391299
|
||||
LIBCALLS 69
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15163634076458 13.849197700537186 0.0000000000000000 3.9641960937768981
|
||||
LIBCALLS 70
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15210380659516 13.849695432596437 0.0000000000000000 3.9642364336978391
|
||||
LIBCALLS 71
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15219997215792 13.849837127658775 0.0000000000000000 3.9642944914660605
|
||||
LIBCALLS 72
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15192153900722 13.849619213627008 0.0000000000000000 3.9643698667021590
|
||||
LIBCALLS 73
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15127769530471 13.849050434626310 0.0000000000000000 3.9644616585289247
|
||||
LIBCALLS 74
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15028974592457 13.848151458176057 0.0000000000000000 3.9645684873567908
|
||||
LIBCALLS 75
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14899032381624 13.846954040343237 0.0000000000000000 3.9646885325372980
|
||||
LIBCALLS 76
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14742221364327 13.845499789571511 0.0000000000000000 3.9648195821504211
|
||||
LIBCALLS 77
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14563684020112 13.843838588134755 0.0000000000000000 3.9649591055666282
|
||||
LIBCALLS 78
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14369246883172 13.842026744273829 0.0000000000000000 3.9651043223068876
|
||||
LIBCALLS 79
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14165219754119 13.840124957235691 0.0000000000000000 3.9652522794782556
|
||||
LIBCALLS 80
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13958181195608 13.838196181062383 0.0000000000000000 3.9653999492835532
|
||||
LIBCALLS 81
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13754757713065 13.836303471774007 0.0000000000000000 3.9655443071963385
|
||||
LIBCALLS 82
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13561405478509 13.834507896249461 0.0000000000000000 3.9656824354232736
|
||||
LIBCALLS 83
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13384198639028 13.832866571528193 0.0000000000000000 3.9658115908515681
|
||||
LIBCALLS 84
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13228634940748 13.831430891696755 0.0000000000000000 3.9659292903699495
|
||||
LIBCALLS 85
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13099461122306 13.830244986101496 0.0000000000000000 3.9660333724384569
|
||||
LIBCALLS 86
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13000526350720 13.829344440260281 0.0000000000000000 3.9661220782532145
|
||||
LIBCALLS 87
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12934661713206 13.828755299191645 0.0000000000000000 3.9661940662588862
|
||||
LIBCALLS 88
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12903595764971 13.828493364127572 0.0000000000000000 3.9662484623936765
|
||||
LIBCALLS 89
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12907904533250 13.828563786156602 0.0000000000000000 3.9662848954537067
|
||||
LIBCALLS 90
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12946994320248 13.828960955791626 0.0000000000000000 3.9663034756730777
|
||||
LIBCALLS 91
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13019123489619 13.829668684955367 0.0000000000000000 3.9663048073711558
|
||||
LIBCALLS 92
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13121457766835 13.830660675785223 0.0000000000000000 3.9662899643566578
|
||||
LIBCALLS 93
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13250159637499 13.831901269302985 0.0000000000000000 3.9662604605307470
|
||||
LIBCALLS 94
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13400508153813 13.833346464674193 0.0000000000000000 3.9662181906403653
|
||||
LIBCALLS 95
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13567049003717 13.834945196074795 0.0000000000000000 3.9661653991148187
|
||||
LIBCALLS 96
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13743766487022 13.836640848231452 0.0000000000000000 3.9661045863001441
|
||||
LIBCALLS 97
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13924277096038 13.838372983906890 0.0000000000000000 3.9660384593805307
|
||||
LIBCALLS 98
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14102036682124 13.840079246589914 0.0000000000000000 3.9659698320311318
|
||||
LIBCALLS 99
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14270555407057 13.841697390518378 0.0000000000000000 3.9659015537535014
|
||||
LIBCALLS 100
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14423615166146 13.843167378892108 0.0000000000000000 3.9658364191978137
|
||||
|
|
@ -0,0 +1,406 @@
|
|||
The log file for latte_lib
|
||||
|
||||
CONTROL{ }
|
||||
|
||||
WARNING: variable JobName= is missing. I will use a default value instead ...
|
||||
WARNING: variable PARAMPATH= is missing. I will use a default value instead ...
|
||||
WARNING: variable DEBUGON= is missing. I will use a default value instead ...
|
||||
WARNING: variable FERMIM= is missing. I will use a default value instead ...
|
||||
WARNING: variable CGORLIB= is missing. I will use a default value instead ...
|
||||
WARNING: variable NORECS= is missing. I will use a default value instead ...
|
||||
WARNING: variable VDWON= is missing. I will use a default value instead ...
|
||||
WARNING: variable ORDERNMOL= is missing. I will use a default value instead ...
|
||||
WARNING: variable LCNON= is missing. I will use a default value instead ...
|
||||
WARNING: variable LCNITER= is missing. I will use a default value instead ...
|
||||
WARNING: variable MDON= is missing. I will use a default value instead ...
|
||||
WARNING: variable PBCON= is missing. I will use a default value instead ...
|
||||
WARNING: variable RESTART= is missing. I will use a default value instead ...
|
||||
WARNING: variable NGPU= is missing. I will use a default value instead ...
|
||||
WARNING: variable COMPFORCE= is missing. I will use a default value instead ...
|
||||
WARNING: variable DOSFIT= is missing. I will use a default value instead ...
|
||||
WARNING: variable INTS2FIT= is missing. I will use a default value instead ...
|
||||
WARNING: variable NFITSTEP= is missing. I will use a default value instead ...
|
||||
WARNING: variable QFIT= is missing. I will use a default value instead ...
|
||||
WARNING: variable PPFITON= is missing. I will use a default value instead ...
|
||||
WARNING: variable ALLFITON= is missing. I will use a default value instead ...
|
||||
WARNING: variable PPSTEP= is missing. I will use a default value instead ...
|
||||
WARNING: variable BISTEP= is missing. I will use a default value instead ...
|
||||
WARNING: variable PP2FIT= is missing. I will use a default value instead ...
|
||||
WARNING: variable BINT2FIT= is missing. I will use a default value instead ...
|
||||
WARNING: variable PPNMOL= is missing. I will use a default value instead ...
|
||||
WARNING: variable PPNGEOM= is missing. I will use a default value instead ...
|
||||
WARNING: variable PARREP= is missing. I will use a default value instead ...
|
||||
WARNING: variable VERBOSE= is missing. I will use a default value instead ...
|
||||
WARNING: variable MIXER= is missing. I will use a default value instead ...
|
||||
WARNING: variable RESTARTLIB= is missing. I will use a default value instead ...
|
||||
WARNING: variable CGTOL= is missing. I will use a default value instead ...
|
||||
WARNING: variable ELEC_ETOL= is missing. I will use a default value instead ...
|
||||
WARNING: variable COULACC= is missing. I will use a default value instead ...
|
||||
WARNING: variable COULCUT= is missing. I will use a default value instead ...
|
||||
WARNING: variable COULR1= is missing. I will use a default value instead ...
|
||||
WARNING: variable CHTOL= is missing. I will use a default value instead ...
|
||||
WARNING: variable BETA= is missing. I will use a default value instead ...
|
||||
WARNING: variable MCSIGMA= is missing. I will use a default value instead ...
|
||||
WARNING: variable PPBETA= is missing. I will use a default value instead ...
|
||||
WARNING: variable PPSIGMA= is missing. I will use a default value instead ...
|
||||
WARNING: variable ER= is missing. I will use a default value instead ...
|
||||
WARNING: variable INITIALIZED= is missing. I will use a default value instead ...
|
||||
|
||||
|
||||
############### Parameters used for this run ################
|
||||
CONTROL{
|
||||
xControl= 1
|
||||
DEBUGON= 0
|
||||
FERMIM= 6
|
||||
CGORLIB= 1
|
||||
NORECS= 1
|
||||
ENTROPYKIND= 1
|
||||
PPOTON= 1
|
||||
VDWON= 0
|
||||
SPINON= 0
|
||||
ELECTRO= 1
|
||||
ELECMETH= 0
|
||||
MAXSCF= 450
|
||||
MINSP2ITER= 22
|
||||
FULLQCONV= 1
|
||||
QITER= 3
|
||||
ORDERNMOL= 0
|
||||
SPARSEON= 1
|
||||
THRESHOLDON= 1
|
||||
FILLINSTOP= 100
|
||||
BLKSZ= 4
|
||||
MSPARSE= 1500
|
||||
LCNON= 0
|
||||
LCNITER= 4
|
||||
RELAX= 0
|
||||
MAXITER= 100000
|
||||
MDON= 1
|
||||
PBCON= 1
|
||||
RESTART= 0
|
||||
CHARGE= 0
|
||||
XBO= 1
|
||||
XBODISON= 1
|
||||
XBODISORDER= 5
|
||||
NGPU= 2
|
||||
KON= 0
|
||||
COMPFORCE= 1
|
||||
DOSFIT= 0
|
||||
INTS2FIT= 1
|
||||
NFITSTEP= 5000
|
||||
QFIT= 0
|
||||
PPFITON= 0
|
||||
ALLFITON= 0
|
||||
PPSTEP= 500
|
||||
BISTEP= 500
|
||||
PP2FIT= 2
|
||||
BINT2FIT= 6
|
||||
PPNMOL= 10
|
||||
PPNGEOM= 200
|
||||
PARREP= 0
|
||||
VERBOSE= 0
|
||||
MIXER= 0
|
||||
RESTARTLIB= 0
|
||||
CGTOL= 9.9999999747524271E-007
|
||||
KBT= 0.0000000000000000
|
||||
SPINTOL= 1.0000000000000000E-004
|
||||
ELEC_ETOL= 1.0000000474974513E-003
|
||||
ELEC_QTOL= 1.0000000000000000E-008
|
||||
COULACC= 9.9999999747524271E-007
|
||||
COULCUT= -500.00000000000000
|
||||
COULR1= 500.00000000000000
|
||||
BREAKTOL= 9.9999999999999995E-007
|
||||
QMIX= 0.25000000000000000
|
||||
SPINMIX= 0.25000000000000000
|
||||
MDMIX= 0.25000000000000000
|
||||
NUMTHRESH= 9.9999999999999995E-007
|
||||
CHTOL= 9.9999997764825821E-003
|
||||
SKIN= 1.0000000000000000
|
||||
RLXFTOL= 9.9999999999999995E-008
|
||||
BETA= 1000.0000000000000
|
||||
MCSIGMA= 0.20000000298023224
|
||||
PPBETA= 1000.0000000000000
|
||||
PPSIGMA= 9.9999997764825821E-003
|
||||
ER= 1.0000000000000000
|
||||
JobName=MyJob
|
||||
BASISTYPE=NONORTHO
|
||||
SP2CONV=REL
|
||||
RELAXTYPE=SD
|
||||
PARAMPATH=./TBparam
|
||||
COORDSFILE=./coords.dat
|
||||
INITIALIZED= F
|
||||
}
|
||||
|
||||
./TBparam/electrons.dat
|
||||
MDCONTROL{ }
|
||||
|
||||
WARNING: variable RNDIST= is missing. I will use a default value instead ...
|
||||
WARNING: variable SEEDINIT= is missing. I will use a default value instead ...
|
||||
WARNING: variable NPTTYPE= is missing. I will use a default value instead ...
|
||||
WARNING: variable UDNEIGH= is missing. I will use a default value instead ...
|
||||
WARNING: variable DUMPFREQ= is missing. I will use a default value instead ...
|
||||
WARNING: variable RSFREQ= is missing. I will use a default value instead ...
|
||||
WARNING: variable WRTFREQ= is missing. I will use a default value instead ...
|
||||
WARNING: variable TOINITTEMP5= is missing. I will use a default value instead ...
|
||||
WARNING: variable THERMPER= is missing. I will use a default value instead ...
|
||||
WARNING: variable THERMRUN= is missing. I will use a default value instead ...
|
||||
WARNING: variable NVTON= is missing. I will use a default value instead ...
|
||||
WARNING: variable NPTON= is missing. I will use a default value instead ...
|
||||
WARNING: variable AVEPER= is missing. I will use a default value instead ...
|
||||
WARNING: variable SEED= is missing. I will use a default value instead ...
|
||||
WARNING: variable SHOCKON= is missing. I will use a default value instead ...
|
||||
WARNING: variable SHOCKSTART= is missing. I will use a default value instead ...
|
||||
WARNING: variable SHOCKDIR= is missing. I will use a default value instead ...
|
||||
WARNING: variable MDADAPT= is missing. I will use a default value instead ...
|
||||
WARNING: variable GETHUG= is missing. I will use a default value instead ...
|
||||
WARNING: variable RSLEVEL= is missing. I will use a default value instead ...
|
||||
WARNING: variable DT= is missing. I will use a default value instead ...
|
||||
WARNING: variable TEMPERATURE= is missing. I will use a default value instead ...
|
||||
WARNING: variable FRICTION= is missing. I will use a default value instead ...
|
||||
WARNING: variable PTARGET= is missing. I will use a default value instead ...
|
||||
WARNING: variable UPARTICLE= is missing. I will use a default value instead ...
|
||||
WARNING: variable USHOCK= is missing. I will use a default value instead ...
|
||||
WARNING: variable C0= is missing. I will use a default value instead ...
|
||||
WARNING: variable E0= is missing. I will use a default value instead ...
|
||||
WARNING: variable V0= is missing. I will use a default value instead ...
|
||||
WARNING: variable P0= is missing. I will use a default value instead ...
|
||||
WARNING: variable DUMMY= is missing. I will use a default value instead ...
|
||||
|
||||
|
||||
############### Parameters used for this run ################
|
||||
MDCONTROL{
|
||||
MAXITER= -1
|
||||
UDNEIGH= 1
|
||||
DUMPFREQ= 250
|
||||
RSFREQ= 500
|
||||
WRTFREQ= 25
|
||||
TOINITTEMP5= 1
|
||||
THERMPER= 500
|
||||
THERMRUN= 50000
|
||||
NVTON= 0
|
||||
NPTON= 0
|
||||
AVEPER= 1000
|
||||
SEED= 54
|
||||
SHOCKON= 0
|
||||
SHOCKSTART= 100000
|
||||
SHOCKDIR= 1
|
||||
MDADAPT= 0
|
||||
GETHUG= 0
|
||||
RSLEVEL= 0
|
||||
DT= 0.25000000000000000
|
||||
TEMPERATURE= 300.00000000000000
|
||||
FRICTION= 1000.0000000000000
|
||||
PTARGET= 0.0000000000000000
|
||||
UPARTICLE= 500.00000000000000
|
||||
USHOCK= -4590.0000000000000
|
||||
C0= 1300.0000000000000
|
||||
E0= -795.72497558593750
|
||||
V0= 896.98486328125000
|
||||
P0= 8.3149001002311707E-002
|
||||
RNDIST=GAUSSIAN
|
||||
SEEDINIT=UNIFORM
|
||||
NPTTYPE=ISO
|
||||
DUMMY= F
|
||||
}
|
||||
|
||||
LIBCALLS 0
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -110.94281402417451 9.3197859655447317 0.0000000000000000 3.3331152608769714
|
||||
LIBCALLS 1
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -111.00875524736128 9.3653691493930946 0.0000000000000000 3.3307590218500454
|
||||
LIBCALLS 2
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -111.20542679804305 9.5022104076319209 0.0000000000000000 3.3237269236958826
|
||||
LIBCALLS 3
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -111.52938059528239 9.7304811436977623 0.0000000000000000 3.3121168872278743
|
||||
LIBCALLS 4
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -111.97463249071366 10.050121693432235 0.0000000000000000 3.2961492065207088
|
||||
LIBCALLS 5
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.53270518796754 10.460328095449432 0.0000000000000000 3.2761112890303719
|
||||
LIBCALLS 6
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.19233973551384 10.958848347453728 0.0000000000000000 3.2524094948032394
|
||||
LIBCALLS 7
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.93936061504219 11.541120618354967 0.0000000000000000 3.2255715906285793
|
||||
LIBCALLS 8
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -114.75657630591589 12.199315594286325 0.0000000000000000 3.1962412869596100
|
||||
LIBCALLS 9
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -115.62363727592754 12.921383532128770 0.0000000000000000 3.1652236023838971
|
||||
LIBCALLS 10
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -116.51738028417616 13.690253224922545 0.0000000000000000 3.1333864449223818
|
||||
LIBCALLS 11
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -117.41167836078414 14.483370804317431 0.0000000000000000 3.1018474945925432
|
||||
LIBCALLS 12
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -118.27888830961329 15.272791625586624 0.0000000000000000 3.0716022180609772
|
||||
LIBCALLS 13
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.09006809777934 16.026020995592610 0.0000000000000000 3.0437832241644842
|
||||
LIBCALLS 14
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.81665859965702 16.707725410478066 0.0000000000000000 3.0194382402972129
|
||||
LIBCALLS 15
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.43171665196000 17.282293509806884 0.0000000000000000 2.9995944159949395
|
||||
LIBCALLS 16
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.91202932933264 17.717025741135480 0.0000000000000000 2.9850159611897484
|
||||
LIBCALLS 17
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.23935305628714 17.985521384886379 0.0000000000000000 2.9763132734231292
|
||||
LIBCALLS 18
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.40195013006486 18.070687763205626 0.0000000000000000 2.9738279411203812
|
||||
LIBCALLS 19
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.39540873020161 17.966785565900089 0.0000000000000000 2.9776410698341418
|
||||
LIBCALLS 20
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.22299732491055 17.680085363043698 0.0000000000000000 2.9875419962840417
|
||||
LIBCALLS 21
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.89520311723561 17.228004261852682 0.0000000000000000 3.0030824758482719
|
||||
LIBCALLS 22
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.42892991839108 16.636927104987372 0.0000000000000000 3.0235548851138652
|
||||
LIBCALLS 23
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.84603562384113 15.939176953031323 0.0000000000000000 3.0480682132279808
|
||||
LIBCALLS 24
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.17151378155378 15.169713318754383 0.0000000000000000 3.0757033760823562
|
||||
LIBCALLS 25
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -118.43237009319661 14.363090728730079 0.0000000000000000 3.1053593079625457
|
||||
LIBCALLS 26
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -117.65587959220025 13.551051330611342 0.0000000000000000 3.1359367589132958
|
||||
LIBCALLS 27
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -116.86794783202731 12.760928656005802 0.0000000000000000 3.1665525874091585
|
||||
LIBCALLS 28
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -116.09314111752745 12.014864684105008 0.0000000000000000 3.1962157162544820
|
||||
LIBCALLS 29
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -115.35329645548983 11.329720850249741 0.0000000000000000 3.2241713466126849
|
||||
LIBCALLS 30
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -114.66766945168203 10.717501941208962 0.0000000000000000 3.2497326120829619
|
||||
LIBCALLS 31
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -114.05267853351812 10.186102377105355 0.0000000000000000 3.2723439005172468
|
||||
LIBCALLS 32
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.52195471723405 9.7402032028335377 0.0000000000000000 3.2915777178346559
|
||||
LIBCALLS 33
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.08654808143162 9.3821857555240076 0.0000000000000000 3.3070881064986164
|
||||
LIBCALLS 34
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.75494140290169 9.1129669843369658 0.0000000000000000 3.3186769594405297
|
||||
LIBCALLS 35
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.53346080566452 8.9326971516334606 0.0000000000000000 3.3261797960311763
|
||||
LIBCALLS 36
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.42631053676025 8.8412887543407273 0.0000000000000000 3.3295101207595583
|
||||
LIBCALLS 37
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.43567911088179 8.8387604511711384 0.0000000000000000 3.3286360397306387
|
||||
LIBCALLS 38
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.56180874683180 8.9253908783870841 0.0000000000000000 3.3235794828927934
|
||||
LIBCALLS 39
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.80290981416660 9.1016780459478674 0.0000000000000000 3.3144303393175201
|
||||
LIBCALLS 40
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.15529209572232 9.3681021116147463 0.0000000000000000 3.3012719922659173
|
||||
LIBCALLS 41
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.61284717182851 9.7246892073080176 0.0000000000000000 3.2843276907821406
|
||||
LIBCALLS 42
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -114.16711238367500 10.170382433756300 0.0000000000000000 3.2638758866524444
|
||||
LIBCALLS 43
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -114.80697882175535 10.702240750749448 0.0000000000000000 3.2402928278295451
|
||||
LIBCALLS 44
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -115.51862249254057 11.314512276989859 0.0000000000000000 3.2140189987358694
|
||||
LIBCALLS 45
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -116.28534475502829 11.997664972113199 0.0000000000000000 3.1855791836729437
|
||||
LIBCALLS 46
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -117.08723294353808 12.737504349188432 0.0000000000000000 3.1557205936583181
|
||||
LIBCALLS 47
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -117.90172272355942 13.514542609912253 0.0000000000000000 3.1252466759266087
|
||||
LIBCALLS 48
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -118.70392627447073 14.303827027310493 0.0000000000000000 3.0950533786893732
|
||||
LIBCALLS 49
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.46728361372288 15.075425279261220 0.0000000000000000 3.0661202668284480
|
||||
LIBCALLS 50
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.16480071670361 15.795723720235596 0.0000000000000000 3.0394030522382605
|
||||
LIBCALLS 51
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.77012122199473 16.429579578207949 0.0000000000000000 3.0158910566711334
|
||||
LIBCALLS 52
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.25943485841766 16.943195338409559 0.0000000000000000 2.9964108616830281
|
||||
LIBCALLS 53
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.61275582007269 17.307379355481601 0.0000000000000000 2.9817016064731785
|
||||
LIBCALLS 54
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.81557415209883 17.500688554193868 0.0000000000000000 2.9722905637821611
|
||||
LIBCALLS 55
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.85979389563140 17.511877645177901 0.0000000000000000 2.9685356305551474
|
||||
LIBCALLS 56
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.74454585055143 17.341170281709367 0.0000000000000000 2.9705149057151141
|
||||
LIBCALLS 57
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.47625724150488 17.000096879575938 0.0000000000000000 2.9780008785307088
|
||||
LIBCALLS 58
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.06771474420596 16.509959464438374 0.0000000000000000 2.9906138266349656
|
||||
LIBCALLS 59
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.53702830874704 15.899266098308772 0.0000000000000000 3.0078351734174715
|
||||
LIBCALLS 60
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.90667912574422 15.200652842845301 0.0000000000000000 3.0288733658622142
|
||||
LIBCALLS 61
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.20142467775943 14.447825469624703 0.0000000000000000 3.0529481020908245
|
||||
LIBCALLS 62
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -118.44747494197328 13.672949108115853 0.0000000000000000 3.0790791220573088
|
||||
LIBCALLS 63
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -117.67063237406208 12.904741667499017 0.0000000000000000 3.1063745183559131
|
||||
LIBCALLS 64
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -116.89550228683500 12.167344616151606 0.0000000000000000 3.1339818740985033
|
||||
LIBCALLS 65
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -116.14487351718614 11.479908971904207 0.0000000000000000 3.1610748652786995
|
||||
LIBCALLS 66
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -115.43917601644073 10.856755674815151 0.0000000000000000 3.1869042214936911
|
||||
LIBCALLS 67
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -114.79630542914917 10.307930318909381 0.0000000000000000 3.2107896540741994
|
||||
LIBCALLS 68
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -114.23118520942130 9.8399835349372715 0.0000000000000000 3.2322754400486997
|
||||
LIBCALLS 69
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.75645667348935 9.4568320682906393 0.0000000000000000 3.2508686207040949
|
||||
LIBCALLS 70
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.38220191758144 9.1605931457952803 0.0000000000000000 3.2662052636761625
|
||||
LIBCALLS 71
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.11651461323785 8.9523172650382463 0.0000000000000000 3.2778578161416640
|
||||
LIBCALLS 72
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.96490300473705 8.8325758589074610 0.0000000000000000 3.2856373346184280
|
||||
LIBCALLS 73
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -112.93101384064629 8.8018792766284140 0.0000000000000000 3.2893376450243901
|
||||
LIBCALLS 74
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.01657988020818 8.8609123616606951 0.0000000000000000 3.2887786713823335
|
||||
LIBCALLS 75
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.22122702505257 9.0105808374276855 0.0000000000000000 3.2838806809960044
|
||||
LIBCALLS 76
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.54255812607462 9.2518619694254909 0.0000000000000000 3.2746170980725564
|
||||
LIBCALLS 77
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -113.97595003796289 9.5854566564348804 0.0000000000000000 3.2610495238703536
|
||||
LIBCALLS 78
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -114.51445216471619 10.011242264155852 0.0000000000000000 3.2433103887056101
|
||||
LIBCALLS 79
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -115.14835871057100 10.527538366743359 0.0000000000000000 3.2217018278255036
|
||||
LIBCALLS 80
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -115.86512618816471 11.130220642932718 0.0000000000000000 3.1966546818138903
|
||||
LIBCALLS 81
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -116.64916580084807 11.811746817430592 0.0000000000000000 3.1687509169099037
|
||||
LIBCALLS 82
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -117.48162972769103 12.560201275368994 0.0000000000000000 3.1387793445426220
|
||||
LIBCALLS 83
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -118.34080112521505 13.358507776606700 0.0000000000000000 3.1076005013428842
|
||||
LIBCALLS 84
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.20206255799097 14.183999576696523 0.0000000000000000 3.0762625451098367
|
||||
LIBCALLS 85
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.03875955947012 15.008549885925623 0.0000000000000000 3.0458557745855401
|
||||
LIBCALLS 86
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.82281065648482 15.799445052997022 0.0000000000000000 3.0175902569508040
|
||||
LIBCALLS 87
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.52638053902615 16.521105731022047 0.0000000000000000 2.9925661691795984
|
||||
LIBCALLS 88
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -122.12297505178334 17.137613862262167 0.0000000000000000 2.9718740800190462
|
||||
LIBCALLS 89
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -122.58954501498538 17.615819283155187 0.0000000000000000 2.9563457612376758
|
||||
LIBCALLS 90
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -122.90768650775293 17.928615619513138 0.0000000000000000 2.9466637669908935
|
||||
LIBCALLS 91
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -123.06510359278838 18.057846294334183 0.0000000000000000 2.9432773288779130
|
||||
LIBCALLS 92
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -123.05653995529889 17.996310208253615 0.0000000000000000 2.9463730237128352
|
||||
LIBCALLS 93
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -122.88443709725219 17.748486968230267 0.0000000000000000 2.9557418006906766
|
||||
LIBCALLS 94
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -122.55804625906457 17.329857520510558 0.0000000000000000 2.9710497340098647
|
||||
LIBCALLS 95
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -122.09316916859144 16.764989519228550 0.0000000000000000 2.9916333369114647
|
||||
LIBCALLS 96
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -121.51050736457847 16.084787212290774 0.0000000000000000 3.0167038701280053
|
||||
LIBCALLS 97
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.83475656442954 15.323405512114466 0.0000000000000000 3.0451593241515909
|
||||
LIBCALLS 98
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -120.09218577985371 14.515310319889227 0.0000000000000000 3.0759929793994090
|
||||
LIBCALLS 99
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -119.30969482099719 13.692843612811791 0.0000000000000000 3.1081426979179545
|
||||
LIBCALLS 100
|
||||
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -118.51358261827596 12.884492109393644 0.0000000000000000 3.1405428597121636
|
||||
|
|
@ -0,0 +1,152 @@
|
|||
LAMMPS (1 Sep 2017)
|
||||
# simple water model with LATTE
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
atom_modify sort 0 0.0 # turn off sorting of the coordinates
|
||||
|
||||
read_data data.water
|
||||
orthogonal box = (0 0 0) to (6.267 6.267 6.267)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
24 atoms
|
||||
0 = max # of 1-2 neighbors
|
||||
0 = max # of 1-3 neighbors
|
||||
0 = max # of 1-4 neighbors
|
||||
1 = max # of special neighbors
|
||||
|
||||
# replicate system if requested
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable nrep equal v_x*v_y*v_z
|
||||
if "${nrep} > 1" then "replicate $x $y $z"
|
||||
|
||||
# initialize system
|
||||
|
||||
velocity all create 0.0 87287 loop geom
|
||||
|
||||
pair_style zero 1.0
|
||||
pair_coeff * *
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
|
||||
timestep 0.00025
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all latte NULL
|
||||
fix_modify 2 energy yes
|
||||
|
||||
thermo_style custom step temp pe etotal press
|
||||
|
||||
# minimization
|
||||
|
||||
thermo 10
|
||||
min_style fire
|
||||
minimize 1.0e-9 1.0e-9 500 500
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2
|
||||
ghost atom cutoff = 2
|
||||
binsize = 1, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair zero, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.629 | 5.629 | 5.629 Mbytes
|
||||
Step Temp PotEng TotEng Press
|
||||
0 0 -104.95614 -104.95614 48229.712
|
||||
10 349.44219 -105.50971 -104.47083 62149.591
|
||||
20 1253.6752 -107.00898 -103.28182 116444.44
|
||||
30 134.63588 -107.56184 -107.16157 59854.143
|
||||
40 2.4043703 -108.15301 -108.14586 32685.77
|
||||
50 162.13426 -108.40551 -107.92349 62104.273
|
||||
60 134.03149 -108.70118 -108.30271 49400.525
|
||||
70 64.159014 -108.78034 -108.5896 37243.303
|
||||
80 240.49926 -109.10766 -108.39266 42158.884
|
||||
90 0.60467192 -109.61818 -109.61639 14107.515
|
||||
100 1.4691163 -109.65556 -109.65119 21596.775
|
||||
110 30.500628 -109.69267 -109.602 16104.639
|
||||
120 120.62379 -109.83749 -109.47888 9474.971
|
||||
130 8.4742975 -109.99986 -109.97467 10104.102
|
||||
140 3.4732679 -110.01209 -110.00176 11990.442
|
||||
150 24.749482 -110.04313 -109.96955 10851.569
|
||||
160 4.1106505 -110.13288 -110.12066 8257.3969
|
||||
170 0.0065628716 -110.18061 -110.18059 7876.8748
|
||||
180 2.0542078 -110.1837 -110.17759 7996.0533
|
||||
190 20.134782 -110.21071 -110.15085 7556.1811
|
||||
200 2.3397267 -110.3244 -110.31745 3767.062
|
||||
210 4.3544709 -110.34438 -110.33143 4889.145
|
||||
220 1.1872367 -110.37457 -110.37104 4162.6543
|
||||
230 2.2798399 -110.38081 -110.37403 4321.0943
|
||||
240 11.835907 -110.39611 -110.36092 4187.5757
|
||||
250 0.13741849 -110.41453 -110.41412 3720.7527
|
||||
260 4.2283185 -110.42036 -110.40779 3743.3494
|
||||
270 0.47243724 -110.44349 -110.44208 3172.1866
|
||||
280 0.06090137 -110.45428 -110.4541 3065.9348
|
||||
290 5.3413962 -110.46285 -110.44697 3121.2924
|
||||
300 8.2032986 -110.48519 -110.4608 2705.5001
|
||||
310 2.0783529 -110.48807 -110.48189 2740.7989
|
||||
320 16.629185 -110.51002 -110.46058 2581.7434
|
||||
330 0.19723065 -110.53444 -110.53385 1942.0228
|
||||
340 6.2758334 -110.54361 -110.52495 1924.0965
|
||||
350 1.4539052 -110.59108 -110.58676 -449.41056
|
||||
360 0.0514233 -110.60143 -110.60128 1284.8259
|
||||
370 1.7240145 -110.60394 -110.59881 1468.0004
|
||||
380 13.28516 -110.62337 -110.58387 1573.4714
|
||||
390 1.2247432 -110.63525 -110.63161 1113.4557
|
||||
400 0.3946985 -110.63694 -110.63576 1083.0801
|
||||
410 2.9831433 -110.641 -110.63213 1112.419
|
||||
420 0.068550589 -110.66029 -110.66009 897.09211
|
||||
430 0.83976182 -110.66259 -110.66009 918.69832
|
||||
440 4.4760907 -110.66844 -110.65513 915.24435
|
||||
450 1.2841241 -110.67482 -110.671 953.30422
|
||||
460 2.5707455 -110.68509 -110.67745 775.21273
|
||||
470 0.99721544 -110.68646 -110.6835 812.74984
|
||||
480 6.8379261 -110.69468 -110.67435 787.9705
|
||||
490 0.18134438 -110.69628 -110.69574 675.52792
|
||||
500 2.0946523 -110.69918 -110.69295 696.82065
|
||||
Loop time of 31.775 on 1 procs for 500 steps with 24 atoms
|
||||
|
||||
884.8% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = max iterations
|
||||
Energy initial, next-to-last, final =
|
||||
-104.95614332 -110.698546127 -110.699182193
|
||||
Force two-norm initial, final = 19.119 0.234621
|
||||
Force max component initial, final = 11.7759 0.0903198
|
||||
Final line search alpha, max atom move = 0 0
|
||||
Iterations, force evaluations = 500 500
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.00
|
||||
Bond | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.00
|
||||
Neigh | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00
|
||||
Comm | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.00
|
||||
Output | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.00
|
||||
Modify | 31.771 | 31.771 | 31.771 | 0.0 | 99.99
|
||||
Other | | 0.002469 | | | 0.01
|
||||
|
||||
Nlocal: 24 ave 24 max 24 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 71 ave 71 max 71 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 27 ave 27 max 27 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 27
|
||||
Ave neighs/atom = 1.125
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 2
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:31
|
||||
|
|
@ -0,0 +1,5 @@
|
|||
# files and folders to ignore
|
||||
/filelink
|
||||
/liblink
|
||||
/includelink
|
||||
/LATTE-master
|
||||
|
|
@ -0,0 +1,177 @@
|
|||
#!/usr/bin/env python
|
||||
|
||||
# Install.py tool to download, unpack, build, and link to the LATTE 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-latte args="-b"
|
||||
make lib-latte args="-p /usr/local/latte"
|
||||
make lib-latte args="-m gfortran"
|
||||
Syntax from lib dir: python Install.py -b
|
||||
python Install.py -p /usr/local/latte
|
||||
python Install.py -m gfortran
|
||||
|
||||
specify one or more options, order does not matter
|
||||
|
||||
-b = download and build the LATTE library
|
||||
-p = specify folder of existing LATTE installation
|
||||
-m = copy Makefile.lammps.suffix to Makefile.lammps
|
||||
|
||||
Example:
|
||||
|
||||
make lib-latte args="-b -m gfortran" # download/build in lib/latte
|
||||
make lib-latte args="-p $HOME/latte" # use existing LATTE installation
|
||||
"""
|
||||
|
||||
# settings
|
||||
|
||||
url = "https://github.com/lanl/LATTE/archive/master.tar.gz"
|
||||
|
||||
# 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)
|
||||
print(cmd)
|
||||
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)
|
||||
print(cmd)
|
||||
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
|
||||
|
||||
# parse args
|
||||
|
||||
args = sys.argv[1:]
|
||||
nargs = len(args)
|
||||
if nargs == 0: error()
|
||||
|
||||
homepath = "."
|
||||
homedir = "LATTE-master"
|
||||
|
||||
buildflag = False
|
||||
pathflag = False
|
||||
suffixflag = False
|
||||
linkflag = True
|
||||
|
||||
iarg = 0
|
||||
while iarg < nargs:
|
||||
if args[iarg] == "-p":
|
||||
if iarg+2 > nargs: error()
|
||||
lattedir = fullpath(args[iarg+1])
|
||||
pathflag = True
|
||||
iarg += 2
|
||||
elif args[iarg] == "-b":
|
||||
buildflag = True
|
||||
iarg += 1
|
||||
elif args[iarg] == "-m":
|
||||
if iarg+2 > nargs: error()
|
||||
suffix = args[iarg+1]
|
||||
suffixflag = True
|
||||
iarg += 2
|
||||
else: error()
|
||||
|
||||
if (buildflag and pathflag):
|
||||
error("Cannot use -b and -p flag at the same time")
|
||||
|
||||
if buildflag:
|
||||
lattepath = fullpath(homepath)
|
||||
lattedir = "%s/%s" % (lattepath,homedir)
|
||||
|
||||
if pathflag:
|
||||
if not os.path.isdir(lattedir): error("LATTE path does not exist")
|
||||
|
||||
# download and unpack LATTE tarball
|
||||
|
||||
if buildflag:
|
||||
print("Downloading LATTE ...")
|
||||
geturl(url,"master.tar.gz")
|
||||
|
||||
print("Unpacking LATTE zipfile ...")
|
||||
if os.path.exists(lattedir):
|
||||
cmd = 'rm -rf "%s"' % lattedir
|
||||
subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
|
||||
cmd = 'cd "%s"; tar zxvf master.tar.gz' % lattepath
|
||||
subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
|
||||
os.remove("%s/master.tar.gz" % lattepath)
|
||||
|
||||
# build LATTE
|
||||
|
||||
if buildflag:
|
||||
print("Building LATTE ...")
|
||||
cmd = 'cd "%s"; make' % lattedir
|
||||
txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
|
||||
print(txt.decode('UTF-8'))
|
||||
|
||||
# create 3 links in lib/latte to LATTE dirs
|
||||
# do this -b or -p is set
|
||||
|
||||
if buildflag or pathflag:
|
||||
print("Creating links to LATTE 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")
|
||||
if os.path.isfile("filelink") or os.path.islink("filelink"):
|
||||
os.remove("filelink")
|
||||
cmd = 'ln -s "%s/src" includelink' % lattedir
|
||||
subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
|
||||
cmd = 'ln -s "%s" liblink' % lattedir
|
||||
subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
|
||||
cmd = 'ln -s "%s/src/latte_c_bind.o" filelink' % lattedir
|
||||
subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
|
||||
|
||||
# copy Makefile.lammps.suffix to Makefile.lammps
|
||||
|
||||
if suffixflag:
|
||||
print("Creating Makefile.lammps")
|
||||
if os.path.exists("Makefile.lammps.%s" % suffix):
|
||||
cmd = 'cp Makefile.lammps.%s Makefile.lammps' % suffix
|
||||
subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
|
||||
|
|
@ -0,0 +1,7 @@
|
|||
# Settings that the LAMMPS build will import when this package library is used
|
||||
|
||||
# GNU Fortran settings
|
||||
|
||||
latte_SYSINC =
|
||||
latte_SYSLIB = ../../lib/latte/filelink -llatte -lgfortran -llapack -lblas
|
||||
latte_SYSPATH = -fopenmp
|
||||
|
|
@ -0,0 +1,12 @@
|
|||
# Settings that the LAMMPS build will import when this package library is used
|
||||
|
||||
# Intel ifort settings
|
||||
|
||||
latte_SYSINC =
|
||||
latte_SYSLIB = ../../lib/latte/filelink \
|
||||
-llatte -lifcore -lsvml -lompstub -limf -lmkl_intel_lp64 \
|
||||
-lmkl_intel_thread -lmkl_core -lmkl_intel_thread -lpthread \
|
||||
-openmp -O0
|
||||
latte_SYSPATH = -openmp -L${MKLROOT}/lib/intel64 -lmkl_lapack95_lp64 \
|
||||
-L/opt/intel/composer_xe_2013_sp1.2.144/compiler/lib/intel64
|
||||
|
||||
|
|
@ -0,0 +1 @@
|
|||
Makefile.lammps.gfortran
|
||||
|
|
@ -0,0 +1 @@
|
|||
Makefile.lammps.gfortran
|
||||
|
|
@ -0,0 +1,55 @@
|
|||
This directory contains links to the LATTE library which is required
|
||||
to use the LATTE package and its fix latte command in a LAMMPS input
|
||||
script.
|
||||
|
||||
Information about the LATTE DFTB code can be found at:
|
||||
https://github.com/lanl/LATTE
|
||||
|
||||
The LATTE development effort is led by Marc Cawkwell and
|
||||
Anders Niklasson at Los Alamos National Laboratory.
|
||||
|
||||
You can type "make lib-latte" from the src directory to see help on
|
||||
how to download and build this library via make commands, or you can
|
||||
do the same thing by typing "python Install.py" from within this
|
||||
directory, or you can do it manually by following the instructions
|
||||
below.
|
||||
|
||||
-----------------
|
||||
|
||||
Instructions:
|
||||
|
||||
1. Download or clone the LATTE source code from
|
||||
https://github.com/lanl/LATTE. If you download a zipfile
|
||||
or tarball, unpack the tarball either in this /lib/latte
|
||||
directory or somewhere else on your system.
|
||||
|
||||
2. Modify the makefile.CHOICES according to your system architecture
|
||||
and compilers. Check that the MAKELIB flag is ON in makefile.CHOICES
|
||||
and finally, build the code via the make command
|
||||
% make
|
||||
|
||||
3. Create three soft links in this dir (lib/latte)
|
||||
E.g if you built LATTE in this dir:
|
||||
% ln -s ./LATTE-master/src includelink
|
||||
% ln -s ./LATTE-master liblink
|
||||
% ln -s ./LATTE-master/src/latte_c_bind.o filelink
|
||||
|
||||
4. Choose a Makefile.lammps.* file appropriate for your compiler
|
||||
(GNU gfortran or Intel ifort) and copy it to Makefile.lammps.
|
||||
Note that you may need to edit Makefile.lammps for paths
|
||||
and compiler options appropriate to your system.
|
||||
|
||||
-----------------
|
||||
|
||||
When these steps are complete you can build LAMMPS
|
||||
with the LATTE package installed:
|
||||
|
||||
% cd lammps/src
|
||||
% make yes-latte
|
||||
% make g++ (or whatever target you wish)
|
||||
|
||||
Note that if you download and unpack a new LAMMPS tarball, the
|
||||
"includelink" and "liblink" and "filelink" files will be lost and you
|
||||
will need to re-create them (step 3). If you built LATTE in this
|
||||
directory (as opposed to somewhere else on your system), you will also
|
||||
need to repeat steps 1,2,4.
|
||||
|
|
@ -0,0 +1,67 @@
|
|||
# Install/unInstall package files in LAMMPS
|
||||
# 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
|
||||
action $file
|
||||
done
|
||||
|
||||
# edit 2 Makefile.package files to include/exclude package info
|
||||
|
||||
if (test $1 = 1) then
|
||||
|
||||
if (test -e ../Makefile.package) then
|
||||
sed -i -e 's/[^ \t]*latte[^ \t]* //' ../Makefile.package
|
||||
sed -i -e 's|^PKG_INC =[ \t]*|&-I../../lib/latte/includelink |' ../Makefile.package
|
||||
sed -i -e 's|^PKG_PATH =[ \t]*|&-L../../lib/latte/liblink |' ../Makefile.package
|
||||
#sed -i -e 's|^PKG_LIB =[ \t]*|&-llatte |' ../Makefile.package
|
||||
sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(latte_SYSINC) |' ../Makefile.package
|
||||
sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(latte_SYSLIB) |' ../Makefile.package
|
||||
sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(latte_SYSPATH) |' ../Makefile.package
|
||||
fi
|
||||
|
||||
if (test -e ../Makefile.package.settings) then
|
||||
sed -i -e '/^include.*latte.*$/d' ../Makefile.package.settings
|
||||
# multiline form needed for BSD sed on Macs
|
||||
sed -i -e '4 i \
|
||||
include ..\/..\/lib\/latte\/Makefile.lammps
|
||||
' ../Makefile.package.settings
|
||||
fi
|
||||
|
||||
elif (test $1 = 0) then
|
||||
|
||||
if (test -e ../Makefile.package) then
|
||||
sed -i -e 's/[^ \t]*latte[^ \t]* //' ../Makefile.package
|
||||
fi
|
||||
|
||||
if (test -e ../Makefile.package.settings) then
|
||||
sed -i -e '/^include.*latte.*$/d' ../Makefile.package.settings
|
||||
fi
|
||||
|
||||
fi
|
||||
|
|
@ -0,0 +1,23 @@
|
|||
This package provides a fix latte command which is a wrapper on the
|
||||
LATTE DFTB code, so that molecular dynamics can be run with LAMMPS
|
||||
using density-functional tight-binding quantum forces calculated by
|
||||
LATTE. More information on LATTE can be found at this web site:
|
||||
https://github.com/lanl/LATTE. Its authors are Marc Cawkwell and
|
||||
Anders Niklasson and Christian Negre from Los Alamos National
|
||||
Laboratory (LANL). A brief technical description of LATTE is given
|
||||
on the fix_latte doc page.
|
||||
|
||||
Using this package requires the LATTE code to first be downloaded and
|
||||
built as a library on your system. This can be done in lib/latte or
|
||||
elsewhere on your system. Details of the download and build process
|
||||
for LATTE are given in the lib/latte/README file and it can also be
|
||||
done via the make lib-latte command from the LAMMPS src directory.
|
||||
|
||||
Once you have successfully built LAMMPS with this package and the
|
||||
LATTE library you can test it using an input file from the examples
|
||||
latte dir, e.g.
|
||||
|
||||
lmp_serial < lammps/examples/latte/in.latte.water
|
||||
|
||||
This pair style was written in collaboration with the LATTE
|
||||
developers.
|
||||
|
|
@ -0,0 +1,347 @@
|
|||
/* ----------------------------------------------------------------------
|
||||
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: Christian Negre (LANL)
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include <stdio.h>
|
||||
#include <string.h>
|
||||
#include "fix_latte.h"
|
||||
#include "atom.h"
|
||||
#include "comm.h"
|
||||
#include "update.h"
|
||||
#include "neighbor.h"
|
||||
#include "domain.h"
|
||||
#include "force.h"
|
||||
#include "neigh_request.h"
|
||||
#include "neigh_list.h"
|
||||
#include "modify.h"
|
||||
#include "compute.h"
|
||||
#include "memory.h"
|
||||
#include "error.h"
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
using namespace FixConst;
|
||||
|
||||
extern "C" {
|
||||
void latte(int *, int *, double *, int *, int *,
|
||||
double *, double *, double *, double *,
|
||||
double *, double *, double *, int*,
|
||||
double *, double *, double *, double * );
|
||||
}
|
||||
|
||||
#define INVOKED_PERATOM 8
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
FixLatte::FixLatte(LAMMPS *lmp, int narg, char **arg) :
|
||||
Fix(lmp, narg, arg)
|
||||
{
|
||||
if (strcmp(update->unit_style,"metal") != 0)
|
||||
error->all(FLERR,"Must use units metal with fix latte command");
|
||||
|
||||
if (comm->nprocs != 1)
|
||||
error->all(FLERR,"Fix latte currently runs only in serial");
|
||||
|
||||
if (narg != 4) error->all(FLERR,"Illegal fix latte command");
|
||||
|
||||
scalar_flag = 1;
|
||||
global_freq = 1;
|
||||
extscalar = 1;
|
||||
virial_flag = 1;
|
||||
thermo_virial = 1;
|
||||
|
||||
// store ID of compute pe/atom used to generate Coulomb potential for LATTE
|
||||
// NULL means LATTE will compute Coulombic potential
|
||||
|
||||
coulomb = 0;
|
||||
id_pe = NULL;
|
||||
|
||||
if (strcmp(arg[3],"NULL") != 0) {
|
||||
coulomb = 1;
|
||||
error->all(FLERR,"Fix latte does not yet support a LAMMPS calculation "
|
||||
"of a Coulomb potential");
|
||||
|
||||
int n = strlen(arg[3]) + 1;
|
||||
id_pe = new char[n];
|
||||
strcpy(id_pe,arg[3]);
|
||||
|
||||
int ipe = modify->find_compute(id_pe);
|
||||
if (ipe < 0) error->all(FLERR,"Could not find fix latte compute ID");
|
||||
if (modify->compute[ipe]->peatomflag == 0)
|
||||
error->all(FLERR,"Fix latte compute ID does not compute pe/atom");
|
||||
}
|
||||
|
||||
// initializations
|
||||
|
||||
nmax = 0;
|
||||
qpotential = NULL;
|
||||
flatte = NULL;
|
||||
|
||||
latte_energy = 0.0;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
FixLatte::~FixLatte()
|
||||
{
|
||||
delete [] id_pe;
|
||||
memory->destroy(qpotential);
|
||||
memory->destroy(flatte);
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int FixLatte::setmask()
|
||||
{
|
||||
int mask = 0;
|
||||
//mask |= INITIAL_INTEGRATE;
|
||||
//mask |= FINAL_INTEGRATE;
|
||||
mask |= PRE_REVERSE;
|
||||
mask |= POST_FORCE;
|
||||
mask |= MIN_POST_FORCE;
|
||||
mask |= THERMO_ENERGY;
|
||||
return mask;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixLatte::init()
|
||||
{
|
||||
// error checks
|
||||
|
||||
if (domain->dimension == 2)
|
||||
error->all(FLERR,"Fix latte requires 3d problem");
|
||||
|
||||
if (coulomb) {
|
||||
if (atom->q_flag == 0 || force->pair == NULL || force->kspace == NULL)
|
||||
error->all(FLERR,"Fix latte cannot compute Coulomb potential");
|
||||
|
||||
int ipe = modify->find_compute(id_pe);
|
||||
if (ipe < 0) error->all(FLERR,"Could not find fix latte compute ID");
|
||||
c_pe = modify->compute[ipe];
|
||||
}
|
||||
|
||||
// must be fully periodic or fully non-periodic
|
||||
|
||||
if (domain->nonperiodic == 0) pbcflag = 1;
|
||||
else if (!domain->xperiodic && !domain->yperiodic && !domain->zperiodic)
|
||||
pbcflag = 0;
|
||||
else error->all(FLERR,"Fix latte requires 3d simulation");
|
||||
|
||||
// create qpotential & flatte if needed
|
||||
// for now, assume nlocal will never change
|
||||
|
||||
if (coulomb && qpotential == NULL) {
|
||||
memory->create(qpotential,atom->nlocal,"latte:qpotential");
|
||||
memory->create(flatte,atom->nlocal,3,"latte:flatte");
|
||||
}
|
||||
|
||||
/*
|
||||
// warn if any integrate fix comes after this one
|
||||
// is it actually necessary for q(n) update to come after x,v update ??
|
||||
|
||||
int after = 0;
|
||||
int flag = 0;
|
||||
for (int i = 0; i < modify->nfix; i++) {
|
||||
if (strcmp(id,modify->fix[i]->id) == 0) after = 1;
|
||||
else if ((modify->fmask[i] & INITIAL_INTEGRATE) && after) flag = 1;
|
||||
}
|
||||
if (flag && comm->me == 0)
|
||||
error->warning(FLERR,"Fix latte should come after all other "
|
||||
"integration fixes");
|
||||
*/
|
||||
|
||||
/*
|
||||
// need a full neighbor list
|
||||
// could we use a half list?
|
||||
// perpetual list, built whenever re-neighboring occurs
|
||||
|
||||
int irequest = neighbor->request(this,instance_me);
|
||||
neighbor->requests[irequest]->pair = 0;
|
||||
neighbor->requests[irequest]->fix = 1;
|
||||
neighbor->requests[irequest]->half = 0;
|
||||
neighbor->requests[irequest]->full = 1;
|
||||
*/
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixLatte::init_list(int id, NeighList *ptr)
|
||||
{
|
||||
// list = ptr;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixLatte::setup(int vflag)
|
||||
{
|
||||
post_force(vflag);
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixLatte::min_setup(int vflag)
|
||||
{
|
||||
post_force(vflag);
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixLatte::setup_pre_reverse(int eflag, int vflag)
|
||||
{
|
||||
pre_reverse(eflag,vflag);
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
integrate electronic degrees of freedom
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void FixLatte::initial_integrate(int vflag) {}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
store eflag, so can use it in post_force to tally per-atom energies
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void FixLatte::pre_reverse(int eflag, int vflag)
|
||||
{
|
||||
eflag_caller = eflag;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixLatte::post_force(int vflag)
|
||||
{
|
||||
int eflag = eflag_caller;
|
||||
if (eflag || vflag) ev_setup(eflag,vflag);
|
||||
else evflag = eflag_global = vflag_global = eflag_atom = vflag_atom = 0;
|
||||
|
||||
// compute Coulombic potential = pe[i]/q[i]
|
||||
// invoke compute pe/atom
|
||||
// wrap with clear/add and trigger pe/atom calculation every step
|
||||
|
||||
if (coulomb) {
|
||||
modify->clearstep_compute();
|
||||
|
||||
if (!(c_pe->invoked_flag & INVOKED_PERATOM)) {
|
||||
c_pe->compute_peratom();
|
||||
c_pe->invoked_flag |= INVOKED_PERATOM;
|
||||
}
|
||||
|
||||
modify->addstep_compute(update->ntimestep+1);
|
||||
|
||||
double *pe = c_pe->vector_atom;
|
||||
double *q = atom->q;
|
||||
int nlocal = atom->nlocal;
|
||||
|
||||
for (int i = 0; i < nlocal; i++)
|
||||
if (q[i]) qpotential[i] = pe[i]/q[i];
|
||||
else qpotential[i] = 0.0;
|
||||
}
|
||||
|
||||
// hardwire these unsupported flags for now
|
||||
|
||||
int coulombflag = 0;
|
||||
// pe_peratom = 0;
|
||||
// virial_global = 1; // set via vflag_global at some point
|
||||
// virial_peratom = 0;
|
||||
neighflag = 0;
|
||||
|
||||
// set flags used by LATTE
|
||||
// NOTE: LATTE does not compute per-atom energies or virials
|
||||
|
||||
int flags[6];
|
||||
|
||||
flags[0] = pbcflag; // 1 for fully periodic, 0 for fully non-periodic
|
||||
flags[1] = coulombflag; // 1 for LAMMPS computes Coulombics, 0 for LATTE
|
||||
flags[2] = eflag_atom; // 1 to return per-atom energies, 0 for no
|
||||
flags[3] = vflag_global && thermo_virial; // 1 to return global/per-atom
|
||||
flags[4] = vflag_atom && thermo_virial; // virial, 0 for no
|
||||
flags[5] = neighflag; // 1 to pass neighbor list to LATTE, 0 for no
|
||||
|
||||
// setup LATTE arguments
|
||||
|
||||
int natoms = atom->nlocal;
|
||||
double *coords = &atom->x[0][0];
|
||||
int *type = atom->type;
|
||||
int ntypes = atom->ntypes;
|
||||
double *mass = &atom->mass[1];
|
||||
double *boxlo = domain->boxlo;
|
||||
double *boxhi = domain->boxhi;
|
||||
|
||||
double *forces;
|
||||
if (coulomb) forces = &flatte[0][0];
|
||||
else forces = &atom->f[0][0];
|
||||
|
||||
int maxiter = -1;
|
||||
|
||||
latte(flags,&natoms,coords,type,&ntypes,mass,boxlo,boxhi,&domain->xy,
|
||||
&domain->xz,&domain->yz,
|
||||
forces,&maxiter,&latte_energy,&atom->v[0][0],&update->dt,virial);
|
||||
|
||||
// sum LATTE forces to LAMMPS forces
|
||||
// e.g. LAMMPS may compute Coulombics at some point
|
||||
|
||||
if (coulomb) {
|
||||
double **f = atom->f;
|
||||
int nlocal = atom->nlocal;
|
||||
for (int i = 0; i < nlocal; i++) {
|
||||
f[i][0] += flatte[i][0];
|
||||
f[i][1] += flatte[i][1];
|
||||
f[i][2] += flatte[i][2];
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixLatte::min_post_force(int vflag)
|
||||
{
|
||||
post_force(vflag);
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
integrate electronic degrees of freedom
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void FixLatte::final_integrate() {}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixLatte::reset_dt()
|
||||
{
|
||||
//dtv = update->dt;
|
||||
//dtf = 0.5 * update->dt * force->ftm2v;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
DFTB energy from LATTE
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
double FixLatte::compute_scalar()
|
||||
{
|
||||
return latte_energy;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
memory usage of local arrays
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
double FixLatte::memory_usage()
|
||||
{
|
||||
double bytes = 0.0;
|
||||
if (coulomb) bytes += nmax * sizeof(double);
|
||||
if (coulomb) bytes += nmax*3 * sizeof(double);
|
||||
return bytes;
|
||||
}
|
||||
|
|
@ -0,0 +1,73 @@
|
|||
/* -*- 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
|
||||
|
||||
FixStyle(latte,FixLatte)
|
||||
|
||||
#else
|
||||
|
||||
#ifndef LMP_FIX_LATTE_H
|
||||
#define LMP_FIX_LATTE_H
|
||||
|
||||
#include "fix.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class FixLatte : public Fix {
|
||||
public:
|
||||
FixLatte(class LAMMPS *, int, char **);
|
||||
virtual ~FixLatte();
|
||||
int setmask();
|
||||
void init();
|
||||
void init_list(int, class NeighList *);
|
||||
void setup(int);
|
||||
void min_setup(int);
|
||||
void setup_pre_reverse(int, int);
|
||||
void initial_integrate(int);
|
||||
void pre_reverse(int, int);
|
||||
void post_force(int);
|
||||
void min_post_force(int);
|
||||
void final_integrate();
|
||||
void reset_dt();
|
||||
double compute_scalar();
|
||||
double memory_usage();
|
||||
|
||||
protected:
|
||||
char *id_pe;
|
||||
int coulomb,pbcflag,pe_peratom,virial_global,virial_peratom,neighflag;
|
||||
int eflag_caller;
|
||||
|
||||
int nmax;
|
||||
double *qpotential;
|
||||
double **flatte;
|
||||
double latte_energy;
|
||||
|
||||
class NeighList *list;
|
||||
class Compute *c_pe;
|
||||
};
|
||||
|
||||
}
|
||||
|
||||
#endif
|
||||
#endif
|
||||
|
||||
/* ERROR/WARNING messages:
|
||||
|
||||
E: Illegal ... command
|
||||
|
||||
Self-explanatory. Check the input script syntax and compare to the
|
||||
documentation for the command. You can use -echo screen as a
|
||||
command-line option when running LAMMPS to see the offending line.
|
||||
|
||||
*/
|
||||
|
|
@ -53,8 +53,8 @@ endif
|
|||
# PACKEXT = subset that require an external (downloaded) library
|
||||
|
||||
PACKAGE = asphere body class2 colloid compress coreshell dipole gpu \
|
||||
granular kim kokkos kspace manybody mc meam misc molecule \
|
||||
mpiio mscg opt peri poems \
|
||||
granular kim kokkos kspace latte manybody mc meam misc \
|
||||
molecule mpiio mscg opt peri poems \
|
||||
python qeq reax replica rigid shock snap srd voronoi
|
||||
|
||||
PACKUSER = user-atc user-awpmd user-cgdna user-cgsdk user-colvars \
|
||||
|
|
@ -65,7 +65,7 @@ PACKUSER = user-atc user-awpmd user-cgdna user-cgsdk user-colvars \
|
|||
user-quip user-reaxc user-smd user-smtbq user-sph user-tally \
|
||||
user-vtk
|
||||
|
||||
PACKLIB = compress gpu kim kokkos meam mpiio mscg poems \
|
||||
PACKLIB = compress gpu kim kokkos latte meam 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-smd user-vtk
|
||||
|
|
|
|||
Loading…
Reference in New Issue