diff --git a/examples/meam/in.meam b/examples/meam/in.meam deleted file mode 100644 index b4463be365..0000000000 --- a/examples/meam/in.meam +++ /dev/null @@ -1,30 +0,0 @@ -# Test of MEAM potential for SiC system - -units metal -boundary p p p - -atom_style atomic - -read_data data.meam - -pair_style meam -pair_coeff * * library.meam Si C SiC.meam Si C - -neighbor 0.3 bin -neigh_modify delay 10 - -fix 1 all nve -thermo 10 -timestep 0.001 - -#dump 1 all atom 50 dump.meam - -#dump 2 all image 10 image.*.jpg element element & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 element Si C - -#dump 3 all movie 10 movie.mpg element element & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 element Si C - -run 100 diff --git a/examples/meam/log.27Nov18.meam.g++.1 b/examples/meam/log.27Nov18.meam.g++.1 deleted file mode 100644 index 502d919923..0000000000 --- a/examples/meam/log.27Nov18.meam.g++.1 +++ /dev/null @@ -1,96 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# Test of MEAM potential for SiC system - -units metal -boundary p p p - -atom_style atomic - -read_data data.meam - orthogonal box = (-6 -6 -6) to (5.97232 5.97232 5.97232) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 128 atoms - -pair_style meam -WARNING: THE pair_style meam COMMAND IS OBSOLETE AND WILL BE REMOVED VERY SOON. PLEASE USE meam/c (src/MEAM/pair_meam.cpp:51) -pair_coeff * * library.meam Si C SiC.meam Si C -Reading potential file library.meam with DATE: 2012-06-29 -Reading potential file SiC.meam with DATE: 2007-06-11 - -neighbor 0.3 bin -neigh_modify delay 10 - -fix 1 all nve -thermo 10 -timestep 0.001 - -#dump 1 all atom 50 dump.meam - -#dump 2 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 element Si C - -#dump 3 all movie 10 movie.mpg element element # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 element Si C - -run 100 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 4.3 - ghost atom cutoff = 4.3 - binsize = 2.15, bins = 6 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair meam, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (2) pair meam, perpetual, half/full from (1) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 8.103 | 8.103 | 8.103 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -636.38121 0 -636.38121 -76571.819 - 10 1807.8862 -666.21959 0 -636.54126 -150571.49 - 20 1932.4467 -668.2581 0 -636.53498 -120223.52 - 30 1951.3652 -668.58139 0 -636.54771 -100508.4 - 40 2172.5974 -672.22715 0 -636.5617 -110753.34 - 50 2056.9149 -670.33108 0 -636.56468 -105418.07 - 60 1947.9564 -668.52788 0 -636.55015 -111413.04 - 70 1994.7712 -669.28849 0 -636.54225 -109645.76 - 80 2126.0903 -671.43755 0 -636.53557 -97475.831 - 90 2065.755 -670.4349 0 -636.52338 -95858.837 - 100 2051.4553 -670.20799 0 -636.53122 -107068.9 -Loop time of 0.0545483 on 1 procs for 100 steps with 128 atoms - -Performance: 158.392 ns/day, 0.152 hours/ns, 1833.239 timesteps/s -99.4% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.050821 | 0.050821 | 0.050821 | 0.0 | 93.17 -Neigh | 0.0026484 | 0.0026484 | 0.0026484 | 0.0 | 4.86 -Comm | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 1.18 -Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.21 -Modify | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.39 -Other | | 0.0001101 | | | 0.20 - -Nlocal: 128 ave 128 max 128 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 543 ave 543 max 543 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1526 ave 1526 max 1526 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 3052 ave 3052 max 3052 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3052 -Ave neighs/atom = 23.8438 -Neighbor list builds = 10 -Dangerous builds = 10 -Total wall time: 0:00:00 diff --git a/examples/meam/log.27Nov18.meam.g++.4 b/examples/meam/log.27Nov18.meam.g++.4 deleted file mode 100644 index d02591e122..0000000000 --- a/examples/meam/log.27Nov18.meam.g++.4 +++ /dev/null @@ -1,96 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# Test of MEAM potential for SiC system - -units metal -boundary p p p - -atom_style atomic - -read_data data.meam - orthogonal box = (-6 -6 -6) to (5.97232 5.97232 5.97232) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 128 atoms - -pair_style meam -WARNING: THE pair_style meam COMMAND IS OBSOLETE AND WILL BE REMOVED VERY SOON. PLEASE USE meam/c (src/MEAM/pair_meam.cpp:51) -pair_coeff * * library.meam Si C SiC.meam Si C -Reading potential file library.meam with DATE: 2012-06-29 -Reading potential file SiC.meam with DATE: 2007-06-11 - -neighbor 0.3 bin -neigh_modify delay 10 - -fix 1 all nve -thermo 10 -timestep 0.001 - -#dump 1 all atom 50 dump.meam - -#dump 2 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 element Si C - -#dump 3 all movie 10 movie.mpg element element # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 element Si C - -run 100 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 4.3 - ghost atom cutoff = 4.3 - binsize = 2.15, bins = 6 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair meam, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (2) pair meam, perpetual, half/full from (1) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 8.024 | 8.026 | 8.027 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -636.38121 0 -636.38121 -76571.819 - 10 1807.8862 -666.21959 0 -636.54126 -150571.49 - 20 1932.4467 -668.2581 0 -636.53498 -120223.52 - 30 1951.3652 -668.58139 0 -636.54771 -100508.4 - 40 2172.5974 -672.22715 0 -636.5617 -110753.34 - 50 2056.9149 -670.33108 0 -636.56468 -105418.07 - 60 1947.9564 -668.52788 0 -636.55015 -111413.04 - 70 1994.7712 -669.28849 0 -636.54225 -109645.76 - 80 2126.0903 -671.43755 0 -636.53557 -97475.831 - 90 2065.755 -670.4349 0 -636.52338 -95858.837 - 100 2051.4553 -670.20799 0 -636.53122 -107068.9 -Loop time of 0.023721 on 4 procs for 100 steps with 128 atoms - -Performance: 364.234 ns/day, 0.066 hours/ns, 4215.667 timesteps/s -95.5% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.019888 | 0.020242 | 0.020626 | 0.2 | 85.33 -Neigh | 0.00071859 | 0.00076133 | 0.00082922 | 0.0 | 3.21 -Comm | 0.0019681 | 0.0022618 | 0.002651 | 0.5 | 9.53 -Output | 0.00018048 | 0.0002225 | 0.00034213 | 0.0 | 0.94 -Modify | 8.2016e-05 | 8.6308e-05 | 9.203e-05 | 0.0 | 0.36 -Other | | 0.000147 | | | 0.62 - -Nlocal: 32 ave 36 max 30 min -Histogram: 1 2 0 0 0 0 0 0 0 1 -Nghost: 293.75 ave 305 max 285 min -Histogram: 2 0 0 0 0 0 0 1 0 1 -Neighs: 381.5 ave 413 max 334 min -Histogram: 1 0 0 0 1 0 0 0 0 2 -FullNghs: 763 ave 866 max 678 min -Histogram: 1 0 1 0 0 1 0 0 0 1 - -Total # of neighbors = 3052 -Ave neighs/atom = 23.8438 -Neighbor list builds = 10 -Dangerous builds = 10 -Total wall time: 0:00:00 diff --git a/examples/meam/log.27Nov18.meam.shear.g++.1 b/examples/meam/log.27Nov18.meam.shear.g++.1 deleted file mode 100644 index 8eab38bc70..0000000000 --- a/examples/meam/log.27Nov18.meam.shear.g++.1 +++ /dev/null @@ -1,209 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# 3d metal shear simulation - -units metal -boundary s s p - -atom_style atomic -lattice fcc 3.52 -Lattice spacing in x,y,z = 3.52 3.52 3.52 -region box block 0 16.0 0 10.0 0 2.828427 -create_box 3 box -Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606) - 1 by 1 by 1 MPI processor grid - -lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 -Lattice spacing in x,y,z = 3.52 4.97803 4.97803 -create_atoms 1 box -Created 1912 atoms - Time spent = 0.0007267 secs - -pair_style meam -WARNING: THE pair_style meam COMMAND IS OBSOLETE AND WILL BE REMOVED VERY SOON. PLEASE USE meam/c (src/MEAM/pair_meam.cpp:51) -pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4 -Reading potential file library.meam with DATE: 2012-06-29 -Reading potential file Ni.meam with DATE: 2007-06-11 - -neighbor 0.3 bin -neigh_modify delay 5 - -region lower block INF INF INF 0.9 INF INF -region upper block INF INF 6.1 INF INF INF -group lower region lower -264 atoms in group lower -group upper region upper -264 atoms in group upper -group boundary union lower upper -528 atoms in group boundary -group mobile subtract all boundary -1384 atoms in group mobile - -set group lower type 2 - 264 settings made for type -set group upper type 3 - 264 settings made for type - -# void - -#region void cylinder z 8 5 2.5 INF INF -#delete_atoms region void - -# temp controllers - -compute new3d mobile temp -compute new2d mobile temp/partial 0 1 1 - -# equilibrate - -velocity mobile create 300.0 5812775 temp new3d -fix 1 all nve -fix 2 boundary setforce 0.0 0.0 0.0 - -fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 -fix_modify 3 temp new3d - -thermo 25 -thermo_modify temp new3d -WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) - -timestep 0.001 -run 100 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 4.3 - ghost atom cutoff = 4.3 - binsize = 2.15, bins = 27 17 5 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair meam, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (2) pair meam, perpetual, half/full from (1) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 9.788 | 9.788 | 9.788 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 300 -8232.7767 0 -8179.1466 1386.6643 19547.02 - 25 222.78953 -8188.1215 0 -8148.2941 9095.9008 19547.02 - 50 300 -8149.7654 0 -8096.1353 10633.141 19684.382 - 75 304.80657 -8163.4557 0 -8108.9665 7045.457 19759.745 - 100 300 -8173.6884 0 -8120.0584 5952.521 19886.589 -Loop time of 0.894544 on 1 procs for 100 steps with 1912 atoms - -Performance: 9.659 ns/day, 2.485 hours/ns, 111.789 timesteps/s -99.4% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.87012 | 0.87012 | 0.87012 | 0.0 | 97.27 -Neigh | 0.01798 | 0.01798 | 0.01798 | 0.0 | 2.01 -Comm | 0.0016143 | 0.0016143 | 0.0016143 | 0.0 | 0.18 -Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 -Modify | 0.0035381 | 0.0035381 | 0.0035381 | 0.0 | 0.40 -Other | | 0.001176 | | | 0.13 - -Nlocal: 1912 ave 1912 max 1912 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1672 ave 1672 max 1672 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 23806 ave 23806 max 23806 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 47612 ave 47612 max 47612 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 47612 -Ave neighs/atom = 24.9017 -Neighbor list builds = 5 -Dangerous builds = 0 - -# shear - -velocity upper set 1.0 0 0 -velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes - -unfix 3 -fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 -fix_modify 3 temp new2d - -#dump 1 all atom 500 dump.meam.shear - -#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0 -#dump_modify 2 pad 4 - -#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0 -#dump_modify 3 pad 4 - -thermo 100 -thermo_modify temp new2d -WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) - -reset_timestep 0 -run 3000 -Per MPI rank memory allocation (min/avg/max) = 9.964 | 9.964 | 9.964 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 300.39988 -8173.6884 0 -8137.8874 4992.9811 19894.297 - 100 292.06374 -8177.7096 0 -8142.9021 2568.3762 19871.53 - 200 306.69894 -8177.1357 0 -8140.584 874.24259 20047.24 - 300 295.68229 -8172.9213 0 -8137.6825 -1049.0836 20091.759 - 400 308.99958 -8169.6355 0 -8132.8096 -1785.9335 20121.698 - 500 303.85723 -8163.984 0 -8127.7709 -150.56268 20183.813 - 600 300 -8157.7632 0 -8122.0099 1492.5742 20279.887 - 700 300 -8148.1328 0 -8112.3794 3506.9234 20435.302 - 800 300 -8139.1821 0 -8103.4288 3628.3957 20509.519 - 900 305.03425 -8126.7734 0 -8090.4201 5316.2206 20638.992 - 1000 304.00321 -8112.1616 0 -8075.9311 7441.9638 20767.243 - 1100 304.14041 -8096.5041 0 -8060.2573 9646.6972 20888.167 - 1200 302.78454 -8080.5931 0 -8044.5079 11516.208 20995.917 - 1300 308.67064 -8061.6724 0 -8024.8857 11496.471 21130.013 - 1400 309.82994 -8046.27 0 -8009.3451 12926.819 21247.271 - 1500 300 -8035.0317 0 -7999.2784 15346.797 21370.637 - 1600 300 -8030.6636 0 -7994.9102 14803.43 21496.446 - 1700 300 -8024.4819 0 -7988.7286 13175.257 21611.262 - 1800 300 -8022.8531 0 -7987.0998 10315.63 21743.178 - 1900 300 -8028.4095 0 -7992.6561 6882.0635 21855.551 - 2000 300 -8036.9005 0 -8001.1472 3508.9237 21983.802 - 2100 300 -8037.8224 0 -8002.0691 2724.0594 22112.054 - 2200 306.93248 -8035.3297 0 -7998.7501 4400.6008 22228.091 - 2300 306.24125 -8036.748 0 -8000.2508 6075.0546 22352.678 - 2400 300 -8038.8534 0 -8003.1 8701.8498 22465.051 - 2500 308.34129 -8034.0796 0 -7997.3322 10977.68 22600.632 - 2600 299.70072 -8028.8815 0 -7993.1638 15468.97 22715.447 - 2700 298.78276 -8019.1655 0 -7983.5572 18076.132 22844.921 - 2800 305.57845 -8014.3542 0 -7977.936 17573.035 22962.179 - 2900 300 -8015.7677 0 -7980.0144 13461.463 23087.988 - 3000 300 -8010.5908 0 -7974.8375 9333.4855 23199.139 -Loop time of 29.4592 on 1 procs for 3000 steps with 1912 atoms - -Performance: 8.799 ns/day, 2.728 hours/ns, 101.836 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 | 28.489 | 28.489 | 28.489 | 0.0 | 96.71 -Neigh | 0.77356 | 0.77356 | 0.77356 | 0.0 | 2.63 -Comm | 0.052517 | 0.052517 | 0.052517 | 0.0 | 0.18 -Output | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.00 -Modify | 0.10813 | 0.10813 | 0.10813 | 0.0 | 0.37 -Other | | 0.03525 | | | 0.12 - -Nlocal: 1912 ave 1912 max 1912 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1668 ave 1668 max 1668 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 23391 ave 23391 max 23391 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 46782 ave 46782 max 46782 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 46782 -Ave neighs/atom = 24.4676 -Neighbor list builds = 219 -Dangerous builds = 0 -Total wall time: 0:00:30 diff --git a/examples/meam/log.27Nov18.meam.shear.g++.4 b/examples/meam/log.27Nov18.meam.shear.g++.4 deleted file mode 100644 index 708e470925..0000000000 --- a/examples/meam/log.27Nov18.meam.shear.g++.4 +++ /dev/null @@ -1,209 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# 3d metal shear simulation - -units metal -boundary s s p - -atom_style atomic -lattice fcc 3.52 -Lattice spacing in x,y,z = 3.52 3.52 3.52 -region box block 0 16.0 0 10.0 0 2.828427 -create_box 3 box -Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606) - 2 by 2 by 1 MPI processor grid - -lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 -Lattice spacing in x,y,z = 3.52 4.97803 4.97803 -create_atoms 1 box -Created 1912 atoms - Time spent = 0.000408649 secs - -pair_style meam -WARNING: THE pair_style meam COMMAND IS OBSOLETE AND WILL BE REMOVED VERY SOON. PLEASE USE meam/c (src/MEAM/pair_meam.cpp:51) -pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4 -Reading potential file library.meam with DATE: 2012-06-29 -Reading potential file Ni.meam with DATE: 2007-06-11 - -neighbor 0.3 bin -neigh_modify delay 5 - -region lower block INF INF INF 0.9 INF INF -region upper block INF INF 6.1 INF INF INF -group lower region lower -264 atoms in group lower -group upper region upper -264 atoms in group upper -group boundary union lower upper -528 atoms in group boundary -group mobile subtract all boundary -1384 atoms in group mobile - -set group lower type 2 - 264 settings made for type -set group upper type 3 - 264 settings made for type - -# void - -#region void cylinder z 8 5 2.5 INF INF -#delete_atoms region void - -# temp controllers - -compute new3d mobile temp -compute new2d mobile temp/partial 0 1 1 - -# equilibrate - -velocity mobile create 300.0 5812775 temp new3d -fix 1 all nve -fix 2 boundary setforce 0.0 0.0 0.0 - -fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 -fix_modify 3 temp new3d - -thermo 25 -thermo_modify temp new3d -WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) - -timestep 0.001 -run 100 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 4.3 - ghost atom cutoff = 4.3 - binsize = 2.15, bins = 27 17 5 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair meam, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (2) pair meam, perpetual, half/full from (1) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 8.954 | 8.957 | 8.959 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 300 -8232.7767 0 -8179.1466 1386.6643 19547.02 - 25 221.59546 -8187.6813 0 -8148.0673 9100.4509 19547.02 - 50 300 -8150.0685 0 -8096.4384 10317.407 19685.743 - 75 307.76021 -8164.6669 0 -8109.6496 6289.7138 19757.814 - 100 300 -8176.5141 0 -8122.884 4162.2559 19873.327 -Loop time of 0.263516 on 4 procs for 100 steps with 1912 atoms - -Performance: 32.787 ns/day, 0.732 hours/ns, 379.483 timesteps/s -98.3% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.24401 | 0.2486 | 0.25128 | 0.6 | 94.34 -Neigh | 0.0046518 | 0.0047416 | 0.0048261 | 0.1 | 1.80 -Comm | 0.0054512 | 0.0082117 | 0.012793 | 3.1 | 3.12 -Output | 0.00010562 | 0.00013095 | 0.00019932 | 0.0 | 0.05 -Modify | 0.0010016 | 0.0010275 | 0.0010595 | 0.1 | 0.39 -Other | | 0.0008045 | | | 0.31 - -Nlocal: 478 ave 492 max 465 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Nghost: 809 ave 822 max 795 min -Histogram: 1 1 0 0 0 0 0 0 0 2 -Neighs: 5916 ave 6133 max 5658 min -Histogram: 1 0 0 1 0 0 0 0 1 1 -FullNghs: 11832 ave 12277 max 11299 min -Histogram: 1 0 0 1 0 0 0 0 1 1 - -Total # of neighbors = 47328 -Ave neighs/atom = 24.7531 -Neighbor list builds = 5 -Dangerous builds = 0 - -# shear - -velocity upper set 1.0 0 0 -velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes - -unfix 3 -fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 -fix_modify 3 temp new2d - -#dump 1 all atom 500 dump.meam.shear - -#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0 -#dump_modify 2 pad 4 - -#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0 -#dump_modify 3 pad 4 - -thermo 100 -thermo_modify temp new2d -WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) - -reset_timestep 0 -run 3000 -Per MPI rank memory allocation (min/avg/max) = 8.999 | 9.002 | 9.005 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 295.32113 -8176.5141 0 -8141.3183 3169.3113 19886.93 - 100 292.00251 -8176.5358 0 -8141.7356 -825.04802 19918.765 - 200 306.11682 -8176.7719 0 -8140.2895 -1370.6886 19948.877 - 300 300 -8172.6262 0 -8136.8729 -1735.9765 20085.714 - 400 306.88489 -8168.435 0 -8131.8611 -933.02058 20117.012 - 500 308.99003 -8166.2906 0 -8129.4658 -1049.3138 20198.256 - 600 304.23435 -8158.0946 0 -8121.8366 583.93595 20328.848 - 700 296.44479 -8149.7914 0 -8114.4618 1985.4155 20421.046 - 800 307.75738 -8139.1649 0 -8102.487 4319.078 20513.183 - 900 304.61422 -8126.9246 0 -8090.6214 6654.0962 20640.213 - 1000 300 -8113.8464 0 -8078.0931 7760.1237 20768.465 - 1100 300.17873 -8097.7469 0 -8061.9722 8438.1259 20874.731 - 1200 306.01441 -8083.3367 0 -8046.8665 10835.588 20994.432 - 1300 300 -8067.022 0 -8031.2687 11216.061 21126.348 - 1400 300 -8053.223 0 -8017.4696 10570.211 21253.378 - 1500 300 -8043.4848 0 -8007.7314 11360.762 21375.523 - 1600 300 -8034.6201 0 -7998.8667 11371.282 21498.889 - 1700 300 -8028.6797 0 -7992.9263 9596.8454 21613.705 - 1800 300 -8033.0802 0 -7997.3268 8767.8176 21743.178 - 1900 303.23288 -8035.1821 0 -7999.0434 8065.2879 21859.215 - 2000 300 -8025.0795 0 -7989.3262 9321.8098 21980.138 - 2100 300 -8041.3621 0 -8005.6088 6674.2623 22108.39 - 2200 300 -8039.7261 0 -8003.9727 7548.8847 22225.648 - 2300 300 -8052.3497 0 -8016.5964 8936.4935 22352.678 - 2400 300 -8049.395 0 -8013.6416 12633.909 22476.044 - 2500 308.48099 -8039.9448 0 -8003.1807 16242.081 22593.303 - 2600 300 -8032.1953 0 -7996.442 18386.669 22722.776 - 2700 303.49413 -8027.6563 0 -7991.4865 14415.581 22829.042 - 2800 304.13476 -8017.3394 0 -7981.0933 7457.1076 22953.629 - 2900 300 -8010.3658 0 -7974.6124 2815.5155 23074.552 - 3000 309.49253 -7999.74 0 -7962.8553 756.7511 23210.132 -Loop time of 8.57528 on 4 procs for 3000 steps with 1912 atoms - -Performance: 30.226 ns/day, 0.794 hours/ns, 349.843 timesteps/s -98.5% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 8.0046 | 8.0451 | 8.1075 | 1.5 | 93.82 -Neigh | 0.20142 | 0.20699 | 0.21469 | 1.2 | 2.41 -Comm | 0.1972 | 0.2657 | 0.312 | 9.3 | 3.10 -Output | 0.00087762 | 0.0015897 | 0.0037148 | 3.1 | 0.02 -Modify | 0.030267 | 0.031624 | 0.032929 | 0.7 | 0.37 -Other | | 0.02427 | | | 0.28 - -Nlocal: 478 ave 507 max 447 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Nghost: 799.75 ave 842 max 763 min -Histogram: 2 0 0 0 0 0 0 1 0 1 -Neighs: 5806.5 ave 6097 max 5507 min -Histogram: 1 0 1 0 0 0 0 1 0 1 -FullNghs: 11613 ave 12159 max 11039 min -Histogram: 1 0 1 0 0 0 0 1 0 1 - -Total # of neighbors = 46452 -Ave neighs/atom = 24.295 -Neighbor list builds = 224 -Dangerous builds = 0 -Total wall time: 0:00:08 diff --git a/examples/reax/README b/examples/reax/README index fe9d33df94..e839f0ea99 100644 --- a/examples/reax/README +++ b/examples/reax/README @@ -1,12 +1,8 @@ This directory contains input files for two short ReaxFF simulations (RDX and TATB crystals) using the ReaxFF parameterization developed for nitramines. The parameter file ffield.reax is the same as that in -subdirectory RDX (see below). Input files for both pair_style reax and -pair_style reax/c are provided. - -In addition, each subdirectory contains validated parameter files for -a particular published version of ReaxFF. In all cases, the examples -use pair_style reax/c. +subdirectory RDX (see below). In addition, each subdirectory contains +validated parameter files for a particular published version of ReaxFF. Disclaimer: Using these force fields for systems they have not been explicitly trained against may produce unrealistic results. Please diff --git a/examples/reax/in.reax.rdx b/examples/reax/in.reax.rdx deleted file mode 100644 index 768b8e4546..0000000000 --- a/examples/reax/in.reax.rdx +++ /dev/null @@ -1,52 +0,0 @@ -# ReaxFF potential for RDX system - -units real - -atom_style charge -read_data data.rdx - -# reax args: hbcut hbnewflag tripflag precision - -pair_style reax 6.0 1 1 1.0e-6 -pair_coeff * * ffield.reax 1 2 3 4 - -compute reax all pair reax - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve - -thermo 10 -thermo_style custom step temp epair etotal press & - v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb & - v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 1.0 - -#dump 1 all custom 10 dump.reax.rdx id type q xs ys zs - -#dump 2 all image 25 image.*.jpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 25 movie.mpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -run 100 diff --git a/examples/reax/in.reax.tatb b/examples/reax/in.reax.tatb deleted file mode 100644 index a9a4cd9e5e..0000000000 --- a/examples/reax/in.reax.tatb +++ /dev/null @@ -1,53 +0,0 @@ -# ReaxFF potential for TATB system - -units real - -atom_style charge -read_data data.tatb - -# reax args: hbcut hbnewflag tripflag precision -pair_style reax 6.0 1 1 1.0e-6 -pair_coeff * * ffield.reax 1 2 3 4 - -compute reax all pair reax - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify delay 0 every 5 check no - -fix 1 all nve - -thermo 5 -thermo_style custom step temp epair etotal press & - v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa & - v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 0.0625 - -#dump 1 all custom 100 dump.reax.tatb id type q x y z - -#dump 2 all image 5 image.*.jpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 5 movie.mpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -fix 2 all reax/bonds 25 bonds.reax.tatb - -run 25 diff --git a/examples/reax/log.8March18.reax.rdx.g++.1 b/examples/reax/log.8March18.reax.rdx.g++.1 deleted file mode 100644 index c2edc5d51f..0000000000 --- a/examples/reax/log.8March18.reax.rdx.g++.1 +++ /dev/null @@ -1,107 +0,0 @@ -LAMMPS (8 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# ReaxFF potential for RDX system - -units real - -atom_style charge -read_data data.rdx - orthogonal box = (35 35 35) to (48 48 48) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 21 atoms - -# reax args: hbcut hbnewflag tripflag precision - -pair_style reax 6.0 1 1 1.0e-6 -WARNING: The pair_style reax command is unsupported. Please switch to pair_style reax/c instead (../pair_reax.cpp:49) -pair_coeff * * ffield.reax 1 2 3 4 - -compute reax all pair reax - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve - -thermo 10 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 1.0 - -#dump 1 all custom 10 dump.reax.rdx id type q xs ys zs - -#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -run 100 -Neighbor list info ... - update every 10 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25, bins = 3 3 3 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair reax, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.278 | 3.278 | 3.278 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - 0 0 -1885.1269 -1885.1269 27233.074 -2958.4712 79.527715 0.31082031 0 97.771125 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79973 0 168.8842 - 10 1281.7558 -1989.1322 -1912.7188 -19609.913 -2733.8828 -15.775275 0.20055725 0 55.02023 3.1070523 -77.710916 0 14.963568 -5.8082203 843.41939 -180.17724 0 107.5115 - 20 516.83079 -1941.677 -1910.8655 -12525.412 -2801.8626 7.410797 0.073134186 0 81.986983 0.2281551 -57.494871 0 30.656735 -10.102557 877.78695 -158.93385 0 88.574159 - 30 467.26411 -1940.978 -1913.1215 -35957.489 -2755.021 -6.9179958 0.049322453 0 78.853173 0.13604393 -51.653635 0 19.862871 -9.7098575 853.79334 -151.232 0 80.86177 - 40 647.45528 -1951.1994 -1912.6006 -5883.713 -2798.3556 17.334814 0.15102862 0 63.235117 0.18070924 -54.598957 0 17.325007 -12.052278 883.0167 -164.21335 0 96.777424 - 50 716.38088 -1949.4735 -1906.7656 5473.1969 -2800.9309 9.2056861 0.15413274 0 85.371466 3.2986127 -78.253597 0 34.861774 -8.553123 882.01431 -193.85254 0 117.21068 - 60 1175.2705 -1975.961 -1905.8958 -1939.4966 -2726.5816 -11.651996 0.24296786 0 48.320654 7.1799691 -75.363638 0 16.520127 -4.8869441 844.75401 -194.23297 0 119.73841 - 70 1156.701 -1975.3497 -1906.3916 24628.304 -2880.5225 25.652501 0.26894311 0 83.724852 7.1049152 -68.70096 0 24.750735 -8.6338267 911.20079 -183.40562 0 113.21047 - 80 840.23677 -1955.4769 -1905.3851 -17731.334 -2755.7299 -8.0167723 0.1386797 0 86.147417 2.2387319 -76.945843 0 23.595869 -7.260968 853.63487 -167.88288 0 94.603961 - 90 365.79122 -1926.4061 -1904.599 898.38479 -2842.1832 47.368107 0.23109002 0 92.288071 0.38031213 -61.361485 0 18.476336 -12.25546 900.24233 -186.48046 0 116.88827 - 100 801.32158 -1953.418 -1905.6462 -2417.6887 -2802.7247 4.6676477 0.18046575 0 76.729987 5.4177322 -77.102566 0 24.997175 -7.7554074 898.67337 -196.89114 0 120.38946 -Loop time of 0.463306 on 1 procs for 100 steps with 21 atoms - -Performance: 18.649 ns/day, 1.287 hours/ns, 215.840 timesteps/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.46143 | 0.46143 | 0.46143 | 0.0 | 99.60 -Neigh | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.19 -Comm | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.09 -Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.07 -Modify | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 -Other | | 0.000124 | | | 0.03 - -Nlocal: 21 ave 21 max 21 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 546 ave 546 max 546 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1106 ave 1106 max 1106 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1106 -Ave neighs/atom = 52.6667 -Neighbor list builds = 10 -Dangerous builds not checked -Total wall time: 0:00:00 diff --git a/examples/reax/log.8March18.reax.rdx.g++.4 b/examples/reax/log.8March18.reax.rdx.g++.4 deleted file mode 100644 index 9526e25661..0000000000 --- a/examples/reax/log.8March18.reax.rdx.g++.4 +++ /dev/null @@ -1,107 +0,0 @@ -LAMMPS (8 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# ReaxFF potential for RDX system - -units real - -atom_style charge -read_data data.rdx - orthogonal box = (35 35 35) to (48 48 48) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 21 atoms - -# reax args: hbcut hbnewflag tripflag precision - -pair_style reax 6.0 1 1 1.0e-6 -WARNING: The pair_style reax command is unsupported. Please switch to pair_style reax/c instead (../pair_reax.cpp:49) -pair_coeff * * ffield.reax 1 2 3 4 - -compute reax all pair reax - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve - -thermo 10 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 1.0 - -#dump 1 all custom 10 dump.reax.rdx id type q xs ys zs - -#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -run 100 -Neighbor list info ... - update every 10 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25, bins = 3 3 3 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair reax, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.262 | 3.36 | 3.647 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - 0 0 -1885.1268 -1885.1268 27233.074 -2958.4712 79.527715 0.31082031 0 97.771125 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79972 0 168.88428 - 10 1281.7558 -1989.1322 -1912.7187 -19609.913 -2733.8828 -15.775275 0.20055725 0 55.020231 3.1070523 -77.710916 0 14.963568 -5.8082203 843.41939 -180.17724 0 107.51152 - 20 516.83079 -1941.677 -1910.8655 -12525.412 -2801.8626 7.410797 0.073134187 0 81.986983 0.2281551 -57.494871 0 30.656735 -10.102557 877.78695 -158.93385 0 88.574168 - 30 467.26411 -1940.978 -1913.1215 -35957.489 -2755.021 -6.9179959 0.049322449 0 78.853173 0.13604392 -51.653635 0 19.862871 -9.7098575 853.79334 -151.232 0 80.861765 - 40 647.45479 -1951.1995 -1912.6007 -5883.7199 -2798.3556 17.334805 0.15102868 0 63.235116 0.18070946 -54.59897 0 17.32501 -12.052277 883.0166 -164.21339 0 96.777473 - 50 716.37927 -1949.466 -1906.7582 5473.2486 -2800.9309 9.2056758 0.15413278 0 85.37143 3.2986099 -78.253596 0 34.861773 -8.5531243 882.01424 -193.85223 0 117.21791 - 60 1175.2698 -1975.9612 -1905.896 -1939.5206 -2726.5818 -11.651942 0.24296793 0 48.320679 7.1799538 -75.36365 0 16.520134 -4.8869515 844.75405 -194.23289 0 119.7383 - 70 1156.6963 -1975.3494 -1906.3915 24628.423 -2880.5221 25.65242 0.26894312 0 83.724787 7.1049615 -68.700925 0 24.750729 -8.6338123 911.2006 -183.40591 0 113.21091 - 80 840.238 -1955.4788 -1905.387 -17731.371 -2755.7301 -8.0167357 0.13868007 0 86.147246 2.2387405 -76.945868 0 23.595868 -7.2609697 853.6349 -167.88312 0 94.602512 - 90 365.78645 -1926.4072 -1904.6004 898.36945 -2842.1831 47.368307 0.23108998 0 92.288039 0.38031101 -61.361464 0 18.476388 -12.255481 900.24216 -186.48066 0 116.88716 - 100 801.31322 -1953.4165 -1905.6452 -2417.2041 -2802.7247 4.6678077 0.18046498 0 76.730367 5.4176812 -77.102592 0 24.9973 -7.7554425 898.6732 -196.89097 0 120.39043 -Loop time of 0.404551 on 4 procs for 100 steps with 21 atoms - -Performance: 21.357 ns/day, 1.124 hours/ns, 247.188 timesteps/s -97.4% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.2191 | 0.28038 | 0.39839 | 13.2 | 69.31 -Neigh | 5.8651e-05 | 0.00025928 | 0.00062203 | 0.0 | 0.06 -Comm | 0.0046599 | 0.12307 | 0.1845 | 19.9 | 30.42 -Output | 0.00055337 | 0.00062728 | 0.00071192 | 0.0 | 0.16 -Modify | 5.3167e-05 | 7.844e-05 | 0.00010109 | 0.0 | 0.02 -Other | | 0.0001363 | | | 0.03 - -Nlocal: 5.25 ave 15 max 0 min -Histogram: 1 0 2 0 0 0 0 0 0 1 -Nghost: 355.5 ave 432 max 282 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Neighs: 301.25 ave 827 max 0 min -Histogram: 1 0 2 0 0 0 0 0 0 1 - -Total # of neighbors = 1205 -Ave neighs/atom = 57.381 -Neighbor list builds = 10 -Dangerous builds not checked -Total wall time: 0:00:00 diff --git a/examples/reax/log.8March18.reax.tatb.g++.1 b/examples/reax/log.8March18.reax.tatb.g++.1 deleted file mode 100644 index 53d77cd1da..0000000000 --- a/examples/reax/log.8March18.reax.tatb.g++.1 +++ /dev/null @@ -1,103 +0,0 @@ -LAMMPS (8 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# ReaxFF potential for TATB system - -units real - -atom_style charge -read_data data.tatb - triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 384 atoms - -# reax args: hbcut hbnewflag tripflag precision -pair_style reax 6.0 1 1 1.0e-6 -WARNING: The pair_style reax command is unsupported. Please switch to pair_style reax/c instead (../pair_reax.cpp:49) -pair_coeff * * ffield.reax 1 2 3 4 - -compute reax all pair reax - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify delay 0 every 5 check no - -fix 1 all nve - -thermo 5 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 0.0625 - -#dump 1 all custom 100 dump.reax.tatb id type q x y z - -#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -fix 2 all reax/bonds 25 bonds.reax.tatb - -run 25 -Neighbor list info ... - update every 5 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25, bins = 5 4 3 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair reax, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - 0 0 -44767.08 -44767.08 7294.6353 -61120.591 486.4378 4.7236377 0 1568.024 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6378 0 6391.0231 - 5 0.63682806 -44767.737 -44767.01 8391.5964 -61118.763 486.82916 4.723415 0 1567.835 20.768662 -278.20804 -1557.6962 252.64683 -655.74117 18859.328 -8738.2728 0 6388.8127 - 10 2.4306958 -44769.409 -44766.634 11717.376 -61113.142 487.89093 4.7227063 0 1567.2936 20.705084 -274.37509 -1560.8546 252.87219 -655.43578 18850.19 -8731.0693 0 6381.7942 - 15 5.0590493 -44772.631 -44766.855 17125.067 -61103.34 489.28007 4.7214008 0 1566.4744 20.590604 -268.28962 -1566.5961 252.97781 -654.93836 18835.335 -8719.3013 0 6370.4551 - 20 8.067859 -44775.936 -44766.725 24620.627 -61088.791 490.42346 4.7193467 0 1565.5541 20.415031 -260.38512 -1574.1001 253.39805 -654.26837 18815.312 -8703.3748 0 6355.1614 - 25 10.975538 -44777.233 -44764.702 34381.173 -61068.889 490.53149 4.7164093 0 1566.5715 20.169755 -251.23109 -1582.8552 253.88696 -653.46042 18790.855 -8683.8691 0 6336.3409 -Loop time of 7.80129 on 1 procs for 25 steps with 384 atoms - -Performance: 0.017 ns/day, 1386.896 hours/ns, 3.205 timesteps/s -99.5% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 7.7384 | 7.7384 | 7.7384 | 0.0 | 99.19 -Neigh | 0.058615 | 0.058615 | 0.058615 | 0.0 | 0.75 -Comm | 0.0022428 | 0.0022428 | 0.0022428 | 0.0 | 0.03 -Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 -Modify | 0.0013618 | 0.0013618 | 0.0013618 | 0.0 | 0.02 -Other | | 0.0003309 | | | 0.00 - -Nlocal: 384 ave 384 max 384 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 7559 ave 7559 max 7559 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 286828 ave 286828 max 286828 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 286828 -Ave neighs/atom = 746.948 -Neighbor list builds = 5 -Dangerous builds not checked -Total wall time: 0:00:08 diff --git a/examples/reax/log.8March18.reax.tatb.g++.4 b/examples/reax/log.8March18.reax.tatb.g++.4 deleted file mode 100644 index e3acac9d0e..0000000000 --- a/examples/reax/log.8March18.reax.tatb.g++.4 +++ /dev/null @@ -1,103 +0,0 @@ -LAMMPS (8 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# ReaxFF potential for TATB system - -units real - -atom_style charge -read_data data.tatb - triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 384 atoms - -# reax args: hbcut hbnewflag tripflag precision -pair_style reax 6.0 1 1 1.0e-6 -WARNING: The pair_style reax command is unsupported. Please switch to pair_style reax/c instead (../pair_reax.cpp:49) -pair_coeff * * ffield.reax 1 2 3 4 - -compute reax all pair reax - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify delay 0 every 5 check no - -fix 1 all nve - -thermo 5 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 0.0625 - -#dump 1 all custom 100 dump.reax.tatb id type q x y z - -#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -fix 2 all reax/bonds 25 bonds.reax.tatb - -run 25 -Neighbor list info ... - update every 5 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25, bins = 5 4 3 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair reax, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.402 | 4.402 | 4.402 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - 0 0 -44767.08 -44767.08 7294.6353 -61120.591 486.4378 4.7236377 0 1568.024 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6378 0 6391.0231 - 5 0.63682727 -44767.816 -44767.089 8391.1708 -61118.763 486.82916 4.723415 0 1567.835 20.768662 -278.20804 -1557.6962 252.64683 -655.74117 18859.328 -8738.3973 0 6388.8581 - 10 2.4306941 -44769.405 -44766.63 11717.306 -61113.142 487.89094 4.7227063 0 1567.2936 20.705084 -274.3751 -1560.8546 252.87219 -655.43578 18850.19 -8731.08 0 6381.8083 - 15 5.0590444 -44772.6 -44766.824 17125.207 -61103.34 489.28008 4.7214008 0 1566.4744 20.590604 -268.28963 -1566.5961 252.97781 -654.93836 18835.335 -8719.2653 0 6370.4505 - 20 8.0678523 -44775.983 -44766.772 24620.114 -61088.791 490.42348 4.7193467 0 1565.5541 20.415031 -260.38513 -1574.1001 253.39804 -654.26837 18815.312 -8703.5228 0 6355.2629 - 25 10.975532 -44777.234 -44764.704 34381.065 -61068.889 490.53151 4.7164093 0 1566.5715 20.169755 -251.23111 -1582.8552 253.88696 -653.46042 18790.855 -8683.898 0 6336.3682 -Loop time of 3.74388 on 4 procs for 25 steps with 384 atoms - -Performance: 0.036 ns/day, 665.579 hours/ns, 6.678 timesteps/s -98.7% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 3.478 | 3.6025 | 3.7215 | 4.8 | 96.22 -Neigh | 0.012731 | 0.01299 | 0.013174 | 0.2 | 0.35 -Comm | 0.0073411 | 0.12653 | 0.25119 | 25.4 | 3.38 -Output | 0.00050354 | 0.00081849 | 0.0011628 | 0.0 | 0.02 -Modify | 0.00049281 | 0.00082356 | 0.001157 | 0.0 | 0.02 -Other | | 0.0002663 | | | 0.01 - -Nlocal: 96 ave 96 max 96 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 5118 ave 5118 max 5118 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 79754 ave 79754 max 79754 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 319016 -Ave neighs/atom = 830.771 -Neighbor list builds = 5 -Dangerous builds not checked -Total wall time: 0:00:03