diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 1e0d207a7e..4abbeb4732 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -590,8 +590,8 @@ if(PKG_KIM) enable_language(Fortran) include(ExternalProject) ExternalProject_Add(kim_build - URL https://s3.openkim.org/kim-api/kim-api-v2.0.0-beta.2.txz - URL_MD5 1fbdbb734059cf0dc9d807e6dd6cc8ea + URL https://s3.openkim.org/kim-api/kim-api-v2-2.0.0-beta.3.txz + URL_MD5 67c103a00e84865848d004837262c76e BINARY_DIR build CMAKE_ARGS -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER} @@ -601,7 +601,7 @@ if(PKG_KIM) ) ExternalProject_get_property(kim_build INSTALL_DIR) set(KIM-API-V2_INCLUDE_DIRS ${INSTALL_DIR}/include/kim-api-v2) - set(KIM-API-V2_LIBRARIES ${INSTALL_DIR}/lib/libkim-api-v2.2${CMAKE_SHARED_LIBRARY_SUFFIX}) + set(KIM-API-V2_LDFLAGS ${INSTALL_DIR}/lib/libkim-api-v2.2${CMAKE_SHARED_LIBRARY_SUFFIX}) list(APPEND LAMMPS_DEPS kim_build) else() find_package(KIM-API-V2) diff --git a/examples/kim/log.11Jul2018.kim.lj.newton-off.ubuntu.1 b/examples/kim/log.11Jul2018.kim.lj.newton-off.ubuntu.1 deleted file mode 100644 index c8c1919de5..0000000000 --- a/examples/kim/log.11Jul2018.kim.lj.newton-off.ubuntu.1 +++ /dev/null @@ -1,68 +0,0 @@ --------------------------------------------------------------------------- -[[5713,1],0]: A high-performance Open MPI point-to-point messaging module -was unable to find any relevant network interfaces: - -Module: OpenFabrics (openib) - Host: ubuntu-artful - -Another transport will be used instead, although this may result in -lower performance. - -NOTE: You can disable this warning by setting the MCA parameter -btl_base_warn_component_unused to 0. --------------------------------------------------------------------------- -LAMMPS (22 Jun 2018) -Lattice spacing in x,y,z = 4.43 4.43 4.43 -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 1 by 1 MPI processor grid -Created 32000 atoms - Time spent = 0.00256546 secs -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.45 - ghost atom cutoff = 8.45 - binsize = 4.225, bins = 21 21 21 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair kim, perpetual - attributes: half, newton off, cut 8.45 - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard -Setting up Verlet run ... - Unit style : metal - Current step : 0 - Time step : 0.001 -Per MPI rank memory allocation (min/avg/max) = 21.26 | 21.26 | 21.26 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 6290.8194 0 7118.0584 129712.25 - 100 95.179725 6718.814 0 7112.496 133346.59 -Loop time of 2.69522 on 1 procs for 100 steps with 32000 atoms - -Performance: 3.206 ns/day, 7.487 hours/ns, 37.103 timesteps/s -99.8% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.3655 | 2.3655 | 2.3655 | 0.0 | 87.77 -Neigh | 0.28659 | 0.28659 | 0.28659 | 0.0 | 10.63 -Comm | 0.0061924 | 0.0061924 | 0.0061924 | 0.0 | 0.23 -Output | 0.00034901 | 0.00034901 | 0.00034901 | 0.0 | 0.01 -Modify | 0.025061 | 0.025061 | 0.025061 | 0.0 | 0.93 -Other | | 0.01157 | | | 0.43 - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 19911 ave 19911 max 19911 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 2.3705e+06 ave 2.3705e+06 max 2.3705e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 2370499 -Ave neighs/atom = 74.0781 -Neighbor list builds = 3 -Dangerous builds = 0 -Total wall time: 0:00:02 diff --git a/examples/kim/log.11Jul2018.kim.lj.newton-off.ubuntu.4 b/examples/kim/log.11Jul2018.kim.lj.newton-off.ubuntu.4 deleted file mode 100644 index c8d5faeb20..0000000000 --- a/examples/kim/log.11Jul2018.kim.lj.newton-off.ubuntu.4 +++ /dev/null @@ -1,74 +0,0 @@ --------------------------------------------------------------------------- -[[5673,1],0]: A high-performance Open MPI point-to-point messaging module -was unable to find any relevant network interfaces: - -Module: OpenFabrics (openib) - Host: ubuntu-artful - -Another transport will be used instead, although this may result in -lower performance. - -NOTE: You can disable this warning by setting the MCA parameter -btl_base_warn_component_unused to 0. --------------------------------------------------------------------------- -LAMMPS (22 Jun 2018) -Lattice spacing in x,y,z = 4.43 4.43 4.43 -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 2 by 2 MPI processor grid -Created 32000 atoms - Time spent = 0.00215514 secs -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959) -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955) -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959) -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.45 - ghost atom cutoff = 8.45 - binsize = 4.225, bins = 21 21 21 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair kim, perpetual - attributes: half, newton off, cut 8.45 - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard -Setting up Verlet run ... - Unit style : metal - Current step : 0 - Time step : 0.001 -Per MPI rank memory allocation (min/avg/max) = 8.528 | 8.528 | 8.528 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 6290.8194 0 7118.0584 129712.25 - 100 95.179725 6718.814 0 7112.496 133346.59 -Loop time of 3.06157 on 4 procs for 100 steps with 32000 atoms - -Performance: 2.822 ns/day, 8.504 hours/ns, 32.663 timesteps/s -24.4% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.9964 | 2.0369 | 2.084 | 2.5 | 66.53 -Neigh | 0.25048 | 0.27467 | 0.29605 | 3.1 | 8.97 -Comm | 0.66611 | 0.71603 | 0.74496 | 3.6 | 23.39 -Output | 0.00048383 | 0.00070085 | 0.00098836 | 0.0 | 0.02 -Modify | 0.0064885 | 0.0065907 | 0.006806 | 0.2 | 0.22 -Other | | 0.02664 | | | 0.87 - -Nlocal: 8000 ave 8018 max 7967 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Nghost: 9131 ave 9164 max 9113 min -Histogram: 2 0 0 1 0 0 0 0 0 1 -Neighs: 630904 ave 632094 max 628209 min -Histogram: 1 0 0 0 0 0 0 1 0 2 - -Total # of neighbors = 2523614 -Ave neighs/atom = 78.8629 -Neighbor list builds = 3 -Dangerous builds = 0 -Total wall time: 0:00:03 diff --git a/examples/kim/log.11Jul2018.kim.lj.newton-on.ubuntu.1 b/examples/kim/log.11Jul2018.kim.lj.newton-on.ubuntu.1 deleted file mode 100644 index 21af1a6299..0000000000 --- a/examples/kim/log.11Jul2018.kim.lj.newton-on.ubuntu.1 +++ /dev/null @@ -1,68 +0,0 @@ --------------------------------------------------------------------------- -[[5690,1],0]: A high-performance Open MPI point-to-point messaging module -was unable to find any relevant network interfaces: - -Module: OpenFabrics (openib) - Host: ubuntu-artful - -Another transport will be used instead, although this may result in -lower performance. - -NOTE: You can disable this warning by setting the MCA parameter -btl_base_warn_component_unused to 0. --------------------------------------------------------------------------- -LAMMPS (22 Jun 2018) -Lattice spacing in x,y,z = 4.43 4.43 4.43 -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 1 by 1 MPI processor grid -Created 32000 atoms - Time spent = 0.00258302 secs -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.45 - ghost atom cutoff = 8.45 - binsize = 4.225, bins = 21 21 21 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair kim, perpetual - attributes: half, newton off, cut 8.45 - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard -Setting up Verlet run ... - Unit style : metal - Current step : 0 - Time step : 0.001 -Per MPI rank memory allocation (min/avg/max) = 20.87 | 20.87 | 20.87 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 6290.8194 0 7118.0584 129712.25 - 100 95.179725 6718.814 0 7112.496 133346.59 -Loop time of 2.7052 on 1 procs for 100 steps with 32000 atoms - -Performance: 3.194 ns/day, 7.514 hours/ns, 36.966 timesteps/s -99.6% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.3715 | 2.3715 | 2.3715 | 0.0 | 87.67 -Neigh | 0.28386 | 0.28386 | 0.28386 | 0.0 | 10.49 -Comm | 0.012808 | 0.012808 | 0.012808 | 0.0 | 0.47 -Output | 0.00033716 | 0.00033716 | 0.00033716 | 0.0 | 0.01 -Modify | 0.02349 | 0.02349 | 0.02349 | 0.0 | 0.87 -Other | | 0.01317 | | | 0.49 - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 19911 ave 19911 max 19911 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 2.3705e+06 ave 2.3705e+06 max 2.3705e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 2370499 -Ave neighs/atom = 74.0781 -Neighbor list builds = 3 -Dangerous builds = 0 -Total wall time: 0:00:02 diff --git a/examples/kim/log.11Jul2018.kim.lj.newton-on.ubuntu.4 b/examples/kim/log.11Jul2018.kim.lj.newton-on.ubuntu.4 deleted file mode 100644 index 1214436d4d..0000000000 --- a/examples/kim/log.11Jul2018.kim.lj.newton-on.ubuntu.4 +++ /dev/null @@ -1,74 +0,0 @@ --------------------------------------------------------------------------- -[[5682,1],0]: A high-performance Open MPI point-to-point messaging module -was unable to find any relevant network interfaces: - -Module: OpenFabrics (openib) - Host: ubuntu-artful - -Another transport will be used instead, although this may result in -lower performance. - -NOTE: You can disable this warning by setting the MCA parameter -btl_base_warn_component_unused to 0. --------------------------------------------------------------------------- -LAMMPS (22 Jun 2018) -Lattice spacing in x,y,z = 4.43 4.43 4.43 -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 2 by 2 MPI processor grid -Created 32000 atoms - Time spent = 0.00322684 secs -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959) -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959) -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959) -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.45 - ghost atom cutoff = 8.45 - binsize = 4.225, bins = 21 21 21 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair kim, perpetual - attributes: half, newton off, cut 8.45 - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard -Setting up Verlet run ... - Unit style : metal - Current step : 0 - Time step : 0.001 -Per MPI rank memory allocation (min/avg/max) = 8.263 | 8.263 | 8.263 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 6290.8194 0 7118.0584 129712.25 - 100 95.179725 6718.814 0 7112.496 133346.59 -Loop time of 3.1366 on 4 procs for 100 steps with 32000 atoms - -Performance: 2.755 ns/day, 8.713 hours/ns, 31.882 timesteps/s -23.7% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.3641 | 1.4213 | 1.4783 | 3.5 | 45.31 -Neigh | 0.25408 | 0.27714 | 0.29697 | 3.2 | 8.84 -Comm | 1.3588 | 1.4045 | 1.4806 | 4.0 | 44.78 -Output | 0.00055232 | 0.00072915 | 0.00087484 | 0.0 | 0.02 -Modify | 0.0061178 | 0.0062019 | 0.0062811 | 0.1 | 0.20 -Other | | 0.02673 | | | 0.85 - -Nlocal: 8000 ave 8018 max 7967 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Nghost: 9131 ave 9164 max 9113 min -Histogram: 2 0 0 1 0 0 0 0 0 1 -Neighs: 630904 ave 632094 max 628209 min -Histogram: 1 0 0 0 0 0 0 1 0 2 - -Total # of neighbors = 2523614 -Ave neighs/atom = 78.8629 -Neighbor list builds = 3 -Dangerous builds = 0 -Total wall time: 0:00:03 diff --git a/examples/kim/log.11Jul2018.kim.lj.lmp.newton-off.ubuntu.1 b/examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-off.1 similarity index 56% rename from examples/kim/log.11Jul2018.kim.lj.lmp.newton-off.ubuntu.1 rename to examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-off.1 index bf5864cb08..0b67cc1ccb 100644 --- a/examples/kim/log.11Jul2018.kim.lj.lmp.newton-off.ubuntu.1 +++ b/examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-off.1 @@ -1,22 +1,11 @@ --------------------------------------------------------------------------- -[[6124,1],0]: A high-performance Open MPI point-to-point messaging module -was unable to find any relevant network interfaces: - -Module: OpenFabrics (openib) - Host: ubuntu-artful - -Another transport will be used instead, although this may result in -lower performance. - -NOTE: You can disable this warning by setting the MCA parameter -btl_base_warn_component_unused to 0. --------------------------------------------------------------------------- -LAMMPS (22 Jun 2018) +LAMMPS (24 Oct 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.43 4.43 4.43 Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) 1 by 1 by 1 MPI processor grid Created 32000 atoms - Time spent = 0.00263722 secs + Time spent = 0.00307703 secs Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -37,20 +26,20 @@ Per MPI rank memory allocation (min/avg/max) = 20.37 | 20.37 | 20.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 200 6290.8194 0 7118.0584 129712.25 100 95.179725 6718.814 0 7112.496 133346.59 -Loop time of 2.59913 on 1 procs for 100 steps with 32000 atoms +Loop time of 2.58348 on 1 procs for 100 steps with 32000 atoms -Performance: 3.324 ns/day, 7.220 hours/ns, 38.474 timesteps/s -99.4% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 3.344 ns/day, 7.176 hours/ns, 38.707 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.2753 | 2.2753 | 2.2753 | 0.0 | 87.54 -Neigh | 0.28456 | 0.28456 | 0.28456 | 0.0 | 10.95 -Comm | 0.0055908 | 0.0055908 | 0.0055908 | 0.0 | 0.22 -Output | 0.00034594 | 0.00034594 | 0.00034594 | 0.0 | 0.01 -Modify | 0.023011 | 0.023011 | 0.023011 | 0.0 | 0.89 -Other | | 0.01037 | | | 0.40 +Pair | 2.2621 | 2.2621 | 2.2621 | 0.0 | 87.56 +Neigh | 0.28294 | 0.28294 | 0.28294 | 0.0 | 10.95 +Comm | 0.0057185 | 0.0057185 | 0.0057185 | 0.0 | 0.22 +Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 +Modify | 0.023396 | 0.023396 | 0.023396 | 0.0 | 0.91 +Other | | 0.009175 | | | 0.36 Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/kim/log.11Jul2018.kim.lj.lmp.newton-off.ubuntu.4 b/examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-off.4 similarity index 55% rename from examples/kim/log.11Jul2018.kim.lj.lmp.newton-off.ubuntu.4 rename to examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-off.4 index 7f51d447fd..e2ee8e39bb 100644 --- a/examples/kim/log.11Jul2018.kim.lj.lmp.newton-off.ubuntu.4 +++ b/examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-off.4 @@ -1,22 +1,11 @@ --------------------------------------------------------------------------- -[[6116,1],1]: A high-performance Open MPI point-to-point messaging module -was unable to find any relevant network interfaces: - -Module: OpenFabrics (openib) - Host: ubuntu-artful - -Another transport will be used instead, although this may result in -lower performance. - -NOTE: You can disable this warning by setting the MCA parameter -btl_base_warn_component_unused to 0. --------------------------------------------------------------------------- -LAMMPS (22 Jun 2018) +LAMMPS (24 Oct 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.43 4.43 4.43 Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) 1 by 2 by 2 MPI processor grid Created 32000 atoms - Time spent = 0.00125703 secs + Time spent = 0.000934124 secs Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -37,20 +26,20 @@ Per MPI rank memory allocation (min/avg/max) = 8.013 | 8.013 | 8.013 Mbytes Step Temp E_pair E_mol TotEng Press 0 200 6290.8194 0 7118.0584 129712.25 100 95.179725 6718.814 0 7112.496 133346.59 -Loop time of 2.99901 on 4 procs for 100 steps with 32000 atoms +Loop time of 0.76167 on 4 procs for 100 steps with 32000 atoms -Performance: 2.881 ns/day, 8.331 hours/ns, 33.344 timesteps/s -24.4% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 11.343 ns/day, 2.116 hours/ns, 131.290 timesteps/s +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.3704 | 1.4012 | 1.439 | 2.3 | 46.72 -Neigh | 0.252 | 0.27028 | 0.28236 | 2.2 | 9.01 -Comm | 0.66355 | 0.73942 | 0.82223 | 6.5 | 24.66 -Output | 0.0037821 | 0.0090774 | 0.016142 | 5.1 | 0.30 -Modify | 0.0058855 | 0.019317 | 0.044855 | 11.4 | 0.64 -Other | | 0.5597 | | | 18.66 +Pair | 0.65549 | 0.6589 | 0.66089 | 0.3 | 86.51 +Neigh | 0.075691 | 0.075959 | 0.07641 | 0.1 | 9.97 +Comm | 0.0073049 | 0.007397 | 0.0074785 | 0.1 | 0.97 +Output | 5.6982e-05 | 0.00014746 | 0.00024986 | 0.0 | 0.02 +Modify | 0.0068338 | 0.0068703 | 0.0068941 | 0.0 | 0.90 +Other | | 0.0124 | | | 1.63 Nlocal: 8000 ave 8018 max 7967 min Histogram: 1 0 0 0 0 0 1 0 0 2 @@ -63,4 +52,4 @@ Total # of neighbors = 2523614 Ave neighs/atom = 78.8629 Neighbor list builds = 3 Dangerous builds = 0 -Total wall time: 0:00:03 +Total wall time: 0:00:00 diff --git a/examples/kim/log.11Jul2018.kim.lj.lmp.newton-on.ubuntu.1 b/examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-on.1 similarity index 56% rename from examples/kim/log.11Jul2018.kim.lj.lmp.newton-on.ubuntu.1 rename to examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-on.1 index 7be22a7f60..91731438de 100644 --- a/examples/kim/log.11Jul2018.kim.lj.lmp.newton-on.ubuntu.1 +++ b/examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-on.1 @@ -1,22 +1,11 @@ --------------------------------------------------------------------------- -[[5635,1],0]: A high-performance Open MPI point-to-point messaging module -was unable to find any relevant network interfaces: - -Module: OpenFabrics (openib) - Host: ubuntu-artful - -Another transport will be used instead, although this may result in -lower performance. - -NOTE: You can disable this warning by setting the MCA parameter -btl_base_warn_component_unused to 0. --------------------------------------------------------------------------- -LAMMPS (22 Jun 2018) +LAMMPS (24 Oct 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.43 4.43 4.43 Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) 1 by 1 by 1 MPI processor grid Created 32000 atoms - Time spent = 0.00226572 secs + Time spent = 0.00311494 secs Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -37,20 +26,20 @@ Per MPI rank memory allocation (min/avg/max) = 19.23 | 19.23 | 19.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 200 6290.8194 0 7118.0584 129712.25 100 95.179725 6718.814 0 7112.496 133346.59 -Loop time of 2.26274 on 1 procs for 100 steps with 32000 atoms +Loop time of 2.22646 on 1 procs for 100 steps with 32000 atoms -Performance: 3.818 ns/day, 6.285 hours/ns, 44.194 timesteps/s -99.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 3.881 ns/day, 6.185 hours/ns, 44.914 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.0589 | 2.0589 | 2.0589 | 0.0 | 90.99 -Neigh | 0.15362 | 0.15362 | 0.15362 | 0.0 | 6.79 -Comm | 0.012277 | 0.012277 | 0.012277 | 0.0 | 0.54 -Output | 0.0003387 | 0.0003387 | 0.0003387 | 0.0 | 0.01 -Modify | 0.02416 | 0.02416 | 0.02416 | 0.0 | 1.07 -Other | | 0.01346 | | | 0.59 +Pair | 2.0344 | 2.0344 | 2.0344 | 0.0 | 91.38 +Neigh | 0.14575 | 0.14575 | 0.14575 | 0.0 | 6.55 +Comm | 0.01127 | 0.01127 | 0.01127 | 0.0 | 0.51 +Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 +Modify | 0.024057 | 0.024057 | 0.024057 | 0.0 | 1.08 +Other | | 0.01083 | | | 0.49 Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/kim/log.11Jul2018.kim.lj.lmp.newton-on.ubuntu.4 b/examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-on.4 similarity index 55% rename from examples/kim/log.11Jul2018.kim.lj.lmp.newton-on.ubuntu.4 rename to examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-on.4 index d910afbbc2..92eb8ba8bc 100644 --- a/examples/kim/log.11Jul2018.kim.lj.lmp.newton-on.ubuntu.4 +++ b/examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-on.4 @@ -1,22 +1,11 @@ --------------------------------------------------------------------------- -[[5659,1],0]: A high-performance Open MPI point-to-point messaging module -was unable to find any relevant network interfaces: - -Module: OpenFabrics (openib) - Host: ubuntu-artful - -Another transport will be used instead, although this may result in -lower performance. - -NOTE: You can disable this warning by setting the MCA parameter -btl_base_warn_component_unused to 0. --------------------------------------------------------------------------- -LAMMPS (22 Jun 2018) +LAMMPS (24 Oct 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.43 4.43 4.43 Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) 1 by 2 by 2 MPI processor grid Created 32000 atoms - Time spent = 0.00213171 secs + Time spent = 0.000946045 secs Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -37,20 +26,20 @@ Per MPI rank memory allocation (min/avg/max) = 7.632 | 7.632 | 7.632 Mbytes Step Temp E_pair E_mol TotEng Press 0 200 6290.8194 0 7118.0584 129712.25 100 95.179725 6718.814 0 7112.496 133346.59 -Loop time of 2.44628 on 4 procs for 100 steps with 32000 atoms +Loop time of 0.639437 on 4 procs for 100 steps with 32000 atoms -Performance: 3.532 ns/day, 6.795 hours/ns, 40.878 timesteps/s -24.2% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 13.512 ns/day, 1.776 hours/ns, 156.388 timesteps/s +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.98717 | 1.0434 | 1.1582 | 6.6 | 42.65 -Neigh | 0.10195 | 0.12588 | 0.15258 | 5.2 | 5.15 -Comm | 1.1525 | 1.2449 | 1.3061 | 5.1 | 50.89 -Output | 0.0005828 | 0.00075188 | 0.00087256 | 0.0 | 0.03 -Modify | 0.0057955 | 0.0059132 | 0.006044 | 0.1 | 0.24 -Other | | 0.02542 | | | 1.04 +Pair | 0.55655 | 0.55752 | 0.55833 | 0.1 | 87.19 +Neigh | 0.040557 | 0.040752 | 0.041148 | 0.1 | 6.37 +Comm | 0.024693 | 0.025886 | 0.026853 | 0.5 | 4.05 +Output | 4.6015e-05 | 5.1558e-05 | 6.0081e-05 | 0.0 | 0.01 +Modify | 0.0088108 | 0.0089263 | 0.0090554 | 0.1 | 1.40 +Other | | 0.006306 | | | 0.99 Nlocal: 8000 ave 8018 max 7967 min Histogram: 1 0 0 0 0 0 1 0 0 2 @@ -63,4 +52,4 @@ Total # of neighbors = 2126875 Ave neighs/atom = 66.4648 Neighbor list builds = 3 Dangerous builds = 0 -Total wall time: 0:00:02 +Total wall time: 0:00:00 diff --git a/examples/kim/log.12Dec2018.in.kim.lj.newton-off.1 b/examples/kim/log.12Dec2018.in.kim.lj.newton-off.1 new file mode 100644 index 0000000000..c25368b917 --- /dev/null +++ b/examples/kim/log.12Dec2018.in.kim.lj.newton-off.1 @@ -0,0 +1,59 @@ +LAMMPS (24 Oct 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +Lattice spacing in x,y,z = 4.43 4.43 4.43 +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 1 by 1 MPI processor grid +Created 32000 atoms + Time spent = 0.00450015 secs +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 8.45 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 28.51 | 28.51 | 28.51 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 6290.8194 0 7118.0584 129712.25 + 100 95.179725 6718.814 0 7112.496 133346.59 +Loop time of 3.35585 on 1 procs for 100 steps with 32000 atoms + +Performance: 2.575 ns/day, 9.322 hours/ns, 29.799 timesteps/s +99.2% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.9239 | 2.9239 | 2.9239 | 0.0 | 87.13 +Neigh | 0.38492 | 0.38492 | 0.38492 | 0.0 | 11.47 +Comm | 0.0072038 | 0.0072038 | 0.0072038 | 0.0 | 0.21 +Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 +Modify | 0.028316 | 0.028316 | 0.028316 | 0.0 | 0.84 +Other | | 0.01146 | | | 0.34 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 19911 ave 19911 max 19911 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 4.25375e+06 ave 4.25375e+06 max 4.25375e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4253750 +Ave neighs/atom = 132.93 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:03 diff --git a/examples/kim/log.12Dec2018.in.kim.lj.newton-off.4 b/examples/kim/log.12Dec2018.in.kim.lj.newton-off.4 new file mode 100644 index 0000000000..c8c52d6e09 --- /dev/null +++ b/examples/kim/log.12Dec2018.in.kim.lj.newton-off.4 @@ -0,0 +1,65 @@ +LAMMPS (24 Oct 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +Lattice spacing in x,y,z = 4.43 4.43 4.43 +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 2 by 2 MPI processor grid +Created 32000 atoms + Time spent = 0.00106215 secs +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 8.45 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 10.05 | 10.05 | 10.05 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 6290.8194 0 7118.0584 129712.25 + 100 95.179725 6718.814 0 7112.496 133346.59 +Loop time of 0.930494 on 4 procs for 100 steps with 32000 atoms + +Performance: 9.285 ns/day, 2.585 hours/ns, 107.470 timesteps/s +99.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.80926 | 0.81195 | 0.81464 | 0.3 | 87.26 +Neigh | 0.089949 | 0.092688 | 0.095287 | 0.8 | 9.96 +Comm | 0.007302 | 0.0074284 | 0.0075471 | 0.1 | 0.80 +Output | 0.00012898 | 0.00014371 | 0.00016093 | 0.0 | 0.02 +Modify | 0.011517 | 0.011761 | 0.011959 | 0.2 | 1.26 +Other | | 0.006522 | | | 0.70 + +Nlocal: 8000 ave 8018 max 7967 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 9131 ave 9164 max 9113 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 1.06344e+06 ave 1.06594e+06 max 1.05881e+06 min +Histogram: 1 0 0 0 0 0 1 0 0 2 + +Total # of neighbors = 4253750 +Ave neighs/atom = 132.93 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/kim/log.12Dec2018.in.kim.lj.newton-on.1 b/examples/kim/log.12Dec2018.in.kim.lj.newton-on.1 new file mode 100644 index 0000000000..eec26307ac --- /dev/null +++ b/examples/kim/log.12Dec2018.in.kim.lj.newton-on.1 @@ -0,0 +1,59 @@ +LAMMPS (24 Oct 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +Lattice spacing in x,y,z = 4.43 4.43 4.43 +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 1 by 1 MPI processor grid +Created 32000 atoms + Time spent = 0.0030508 secs +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 8.45 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 28.12 | 28.12 | 28.12 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 6290.8194 0 7118.0584 129712.25 + 100 95.179725 6718.814 0 7112.496 133346.59 +Loop time of 2.97001 on 1 procs for 100 steps with 32000 atoms + +Performance: 2.909 ns/day, 8.250 hours/ns, 33.670 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.5982 | 2.5982 | 2.5982 | 0.0 | 87.48 +Neigh | 0.32516 | 0.32516 | 0.32516 | 0.0 | 10.95 +Comm | 0.012059 | 0.012059 | 0.012059 | 0.0 | 0.41 +Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 +Modify | 0.023878 | 0.023878 | 0.023878 | 0.0 | 0.80 +Other | | 0.01058 | | | 0.36 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 19911 ave 19911 max 19911 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 4.25375e+06 ave 4.25375e+06 max 4.25375e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4253750 +Ave neighs/atom = 132.93 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:03 diff --git a/examples/kim/log.12Dec2018.in.kim.lj.newton-on.4 b/examples/kim/log.12Dec2018.in.kim.lj.newton-on.4 new file mode 100644 index 0000000000..6c0da32ba4 --- /dev/null +++ b/examples/kim/log.12Dec2018.in.kim.lj.newton-on.4 @@ -0,0 +1,65 @@ +LAMMPS (24 Oct 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +Lattice spacing in x,y,z = 4.43 4.43 4.43 +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 2 by 2 MPI processor grid +Created 32000 atoms + Time spent = 0.000946999 secs +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 8.45 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 9.789 | 9.789 | 9.789 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 6290.8194 0 7118.0584 129712.25 + 100 95.179725 6718.814 0 7112.496 133346.59 +Loop time of 0.891065 on 4 procs for 100 steps with 32000 atoms + +Performance: 9.696 ns/day, 2.475 hours/ns, 112.225 timesteps/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.75777 | 0.75864 | 0.75996 | 0.1 | 85.14 +Neigh | 0.088332 | 0.088883 | 0.089737 | 0.2 | 9.97 +Comm | 0.027187 | 0.02829 | 0.029602 | 0.6 | 3.17 +Output | 4.9114e-05 | 5.4777e-05 | 6.6042e-05 | 0.0 | 0.01 +Modify | 0.0088358 | 0.0089488 | 0.0091376 | 0.1 | 1.00 +Other | | 0.00625 | | | 0.70 + +Nlocal: 8000 ave 8018 max 7967 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 9131 ave 9164 max 9113 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 1.06344e+06 ave 1.06594e+06 max 1.05881e+06 min +Histogram: 1 0 0 0 0 0 1 0 0 2 + +Total # of neighbors = 4253750 +Ave neighs/atom = 132.93 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/lib/kim/.gitignore b/lib/kim/.gitignore index c1f57fe64c..bfd4b35d87 100644 --- a/lib/kim/.gitignore +++ b/lib/kim/.gitignore @@ -1,3 +1,2 @@ -/Makefile.KIM_DIR -/Makefile.KIM_Config +/kim-prefix.txt /installed-kim-api-* diff --git a/lib/kim/Install.py b/lib/kim/Install.py index 815827b645..b1dcee1a36 100644 --- a/lib/kim/Install.py +++ b/lib/kim/Install.py @@ -21,7 +21,7 @@ Syntax from lib dir: python Install.py -b -v version -a kim-name specify one or more options, order does not matter -v = version of KIM API library to use - default = kim-api-v2.0.0-beta.2 (current as of November 2018) + default = kim-api-v2.0.0-beta.3 (current as of December 2018) -b = download and build base KIM API library with example Models this will delete any previous installation in the current folder -n = do NOT download and build base KIM API library. @@ -36,9 +36,9 @@ specify one or more options, order does not matter Examples: make lib-kim args="-b" # install KIM API lib with only example models -make lib-kim args="-a Glue_Ercolessi_Adams_Al__MO_324507536345_002" # Ditto plus one model +make lib-kim args="-a EAM_ErcolessiAdams_1994_Al__MO_324507536345_002" # Ditto plus one model make lib-kim args="-b -a everything" # install KIM API lib with all models -make lib-kim args="-n -a EAM_Dynamo_Ackland_W__MO_141627196590_003" # only add one model or model driver +make lib-kim args="-n -a EAM_Dynamo_Ackland_2003_W__MO_141627196590_005" # only add one model or model driver See the list of KIM model drivers here: https://openkim.org/kim-items/model-drivers/alphabetical @@ -109,7 +109,7 @@ nargs = len(args) if nargs == 0: error() thisdir = os.environ['PWD'] -version = "kim-api-v2.0.0-beta.2" +version = "kim-api-v2-2.0.0-beta.3" buildflag = False everythingflag = False