Loading examples/meam/log.5Oct16.meam.icc.1→examples/meam/log.19May17.meam.g++.1 +24 −13 Original line number Diff line number Diff line LAMMPS (5 Oct 2016) LAMMPS (19 May 2017) using 1 OpenMP thread(s) per MPI task # Test of MEAM potential for SiC system units metal Loading Loading @@ -34,13 +35,23 @@ timestep 0.001 run 100 Neighbor list info ... 2 neighbor list requests 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 Memory usage per processor = 7.39054 Mbytes 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 Loading @@ -53,20 +64,20 @@ Step Temp E_pair E_mol TotEng Press 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 0.094512 on 1 procs for 100 steps with 128 atoms Loop time of 0.0864418 on 1 procs for 100 steps with 128 atoms Performance: 91.417 ns/day, 0.263 hours/ns, 1058.067 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads Performance: 99.952 ns/day, 0.240 hours/ns, 1156.848 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 | 0.091268 | 0.091268 | 0.091268 | 0.0 | 96.57 Neigh | 0.0021861 | 0.0021861 | 0.0021861 | 0.0 | 2.31 Comm | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.63 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.10 Modify | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.26 Other | | 0.000128 | | | 0.14 Pair | 0.082592 | 0.082592 | 0.082592 | 0.0 | 95.55 Neigh | 0.0028124 | 0.0028124 | 0.0028124 | 0.0 | 3.25 Comm | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.57 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.17 Modify | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.29 Other | | 0.0001497 | | | 0.17 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading examples/meam/log.5Oct16.meam.icc.4→examples/meam/log.19May17.meam.g++.4 +24 −13 Original line number Diff line number Diff line LAMMPS (5 Oct 2016) LAMMPS (19 May 2017) using 1 OpenMP thread(s) per MPI task # Test of MEAM potential for SiC system units metal Loading Loading @@ -34,13 +35,23 @@ timestep 0.001 run 100 Neighbor list info ... 2 neighbor list requests 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 Memory usage per processor = 7.319 Mbytes 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 Loading @@ -53,20 +64,20 @@ Step Temp E_pair E_mol TotEng Press 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 0.0350628 on 4 procs for 100 steps with 128 atoms Loop time of 0.0389078 on 4 procs for 100 steps with 128 atoms Performance: 246.415 ns/day, 0.097 hours/ns, 2852.026 timesteps/s 98.4% CPU use with 4 MPI tasks x no OpenMP threads Performance: 222.063 ns/day, 0.108 hours/ns, 2570.177 timesteps/s 99.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030952 | 0.031776 | 0.032203 | 0.3 | 90.63 Neigh | 0.00058937 | 0.00061423 | 0.00063896 | 0.1 | 1.75 Comm | 0.0018125 | 0.0022421 | 0.0030777 | 1.1 | 6.39 Output | 0.00018525 | 0.00019765 | 0.00021911 | 0.1 | 0.56 Modify | 8.0585e-05 | 9.0539e-05 | 9.7752e-05 | 0.1 | 0.26 Other | | 0.0001422 | | | 0.41 Pair | 0.031958 | 0.033267 | 0.034691 | 0.6 | 85.50 Neigh | 0.00079155 | 0.00086409 | 0.00098801 | 0.0 | 2.22 Comm | 0.0025704 | 0.0041765 | 0.005573 | 1.9 | 10.73 Output | 0.0002749 | 0.00029588 | 0.00033569 | 0.0 | 0.76 Modify | 9.4891e-05 | 0.00010347 | 0.00011587 | 0.0 | 0.27 Other | | 0.000201 | | | 0.52 Nlocal: 32 ave 36 max 30 min Histogram: 1 2 0 0 0 0 0 0 0 1 Loading examples/meam/log.5Oct16.meam.shear.icc.1→examples/meam/log.19May17.meam.shear.g++.1 +64 −53 Original line number Diff line number Diff line LAMMPS (5 Oct 2016) LAMMPS (19 May 2017) using 1 OpenMP thread(s) per MPI task # 3d metal shear simulation units metal Loading Loading @@ -62,38 +63,48 @@ fix_modify 3 temp new3d thermo 25 thermo_modify temp new3d WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:489) timestep 0.001 run 100 Neighbor list info ... 2 neighbor list requests 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 Memory usage per processor = 8.55725 Mbytes 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 1.72323 on 1 procs for 100 steps with 1912 atoms Loop time of 1.58103 on 1 procs for 100 steps with 1912 atoms Performance: 5.014 ns/day, 4.787 hours/ns, 58.031 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads Performance: 5.465 ns/day, 4.392 hours/ns, 63.250 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 | 1.7026 | 1.7026 | 1.7026 | 0.0 | 98.80 Neigh | 0.014496 | 0.014496 | 0.014496 | 0.0 | 0.84 Comm | 0.0015783 | 0.0015783 | 0.0015783 | 0.0 | 0.09 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.0034628 | 0.0034628 | 0.0034628 | 0.0 | 0.20 Other | | 0.00101 | | | 0.06 Pair | 1.5561 | 1.5561 | 1.5561 | 0.0 | 98.42 Neigh | 0.018544 | 0.018544 | 0.018544 | 0.0 | 1.17 Comm | 0.0013864 | 0.0013864 | 0.0013864 | 0.0 | 0.09 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.0038245 | 0.0038245 | 0.0038245 | 0.0 | 0.24 Other | | 0.001096 | | | 0.07 Nlocal: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading Loading @@ -128,11 +139,11 @@ fix_modify 3 temp new2d thermo 100 thermo_modify temp new2d WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:489) reset_timestep 0 run 3000 Memory usage per processor = 8.73384 Mbytes 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 Loading @@ -144,53 +155,53 @@ Step Temp E_pair E_mol TotEng Press Volume 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 7441.9639 20767.243 1100 304.14051 -8096.5041 0 -8060.2573 9646.698 20888.167 1200 302.78461 -8080.5931 0 -8044.5079 11516.21 20995.917 1300 308.67046 -8061.6724 0 -8024.8857 11496.487 21130.013 1400 309.83019 -8046.2701 0 -8009.3452 12926.847 21247.271 1500 300 -8035.0322 0 -7999.2789 15346.188 21370.637 1600 300 -8030.6678 0 -7994.9144 14802.342 21496.446 1700 300 -8024.5988 0 -7988.8454 13177.445 21611.262 1800 300 -8023.045 0 -7987.2916 10240.041 21740.735 1900 300 -8028.2797 0 -7992.5263 6912.1441 21866.544 2000 300 -8036.4487 0 -8000.6953 3561.8365 21977.695 2100 300 -8037.8249 0 -8002.0715 2879.2618 22109.611 2200 300 -8033.6682 0 -7997.9148 4936.3695 22224.427 2300 304.49349 -8033.4561 0 -7997.1673 5593.0915 22356.343 2400 300 -8033.2969 0 -7997.5436 7537.0891 22473.601 2500 300 -8033.1874 0 -7997.4341 11476.447 22598.189 2600 307.77395 -8026.9234 0 -7990.2436 15758.81 22720.333 2700 300 -8021.1736 0 -7985.4203 17948.896 22832.706 2800 300 -8017.0863 0 -7981.3329 17154.618 22957.293 2900 300 -8012.0514 0 -7976.298 13224.292 23089.209 3000 304.58031 -8008.1654 0 -7971.8661 8572.9227 23211.354 Loop time of 55.136 on 1 procs for 3000 steps with 1912 atoms Performance: 4.701 ns/day, 5.105 hours/ns, 54.411 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads 1000 304.00321 -8112.1616 0 -8075.9311 7441.9638 20767.243 1100 304.14047 -8096.5041 0 -8060.2573 9646.6976 20888.167 1200 302.78457 -8080.5931 0 -8044.5079 11516.209 20995.917 1300 308.67054 -8061.6724 0 -8024.8857 11496.479 21130.013 1400 309.8301 -8046.27 0 -8009.3452 12926.835 21247.271 1500 300 -8035.0321 0 -7999.2788 15346.455 21370.637 1600 300 -8030.6657 0 -7994.9123 14802.869 21496.446 1700 300 -8024.5251 0 -7988.7718 13176.923 21611.262 1800 300 -8022.9963 0 -7987.243 10260.665 21741.956 1900 300 -8028.0522 0 -7992.2988 6955.1367 21867.765 2000 300 -8037.2708 0 -8001.5175 3520.3749 21987.467 2100 300 -8035.9945 0 -8000.2412 3237.6121 22109.611 2200 300 -8036.1882 0 -8000.4348 4295.1386 22223.205 2300 300 -8032.7689 0 -7997.0155 6231.2346 22355.121 2400 300 -8034.6621 0 -7998.9088 8585.3799 22468.716 2500 300 -8031.7774 0 -7996.0241 11627.871 22587.196 2600 300 -8024.032 0 -7988.2786 16254.69 22716.669 2700 308.64215 -8017.407 0 -7980.6237 18440.226 22835.149 2800 300 -8015.7348 0 -7979.9814 17601.716 22957.293 2900 305.82558 -8013.7448 0 -7977.2972 14123.494 23089.209 3000 300 -8011.0289 0 -7975.2755 9957.2884 23205.247 Loop time of 51.9315 on 1 procs for 3000 steps with 1912 atoms Performance: 4.991 ns/day, 4.808 hours/ns, 57.768 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.317 | 54.317 | 54.317 | -nan | 98.51 Neigh | 0.63189 | 0.63189 | 0.63189 | 0.0 | 1.15 Comm | 0.051245 | 0.051245 | 0.051245 | 0.0 | 0.09 Output | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.00 Modify | 0.10452 | 0.10452 | 0.10452 | 0.0 | 0.19 Other | | 0.03128 | | | 0.06 Pair | 50.918 | 50.918 | 50.918 | 0.0 | 98.05 Neigh | 0.81033 | 0.81033 | 0.81033 | 0.0 | 1.56 Comm | 0.047331 | 0.047331 | 0.047331 | 0.0 | 0.09 Output | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.00 Modify | 0.11889 | 0.11889 | 0.11889 | 0.0 | 0.23 Other | | 0.03606 | | | 0.07 Nlocal: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1667 ave 1667 max 1667 min Nghost: 1672 ave 1672 max 1672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23365 ave 23365 max 23365 min Neighs: 23557 ave 23557 max 23557 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46730 ave 46730 max 46730 min FullNghs: 47114 ave 47114 max 47114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46730 Ave neighs/atom = 24.4404 Total # of neighbors = 47114 Ave neighs/atom = 24.6412 Neighbor list builds = 221 Dangerous builds = 0 Total wall time: 0:00:56 Total wall time: 0:00:53 examples/meam/log.5Oct16.meam.shear.icc.4→examples/meam/log.19May17.meam.shear.g++.4 +70 −59 Original line number Diff line number Diff line LAMMPS (5 Oct 2016) LAMMPS (19 May 2017) using 1 OpenMP thread(s) per MPI task # 3d metal shear simulation units metal Loading Loading @@ -62,38 +63,48 @@ fix_modify 3 temp new3d thermo 25 thermo_modify temp new3d WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:489) timestep 0.001 run 100 Neighbor list info ... 2 neighbor list requests 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 Memory usage per processor = 7.74146 Mbytes 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 0.469502 on 4 procs for 100 steps with 1912 atoms Loop time of 0.482293 on 4 procs for 100 steps with 1912 atoms Performance: 18.402 ns/day, 1.304 hours/ns, 212.992 timesteps/s 99.7% CPU use with 4 MPI tasks x no OpenMP threads Performance: 17.914 ns/day, 1.340 hours/ns, 207.343 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 | 0.44052 | 0.45213 | 0.45813 | 1.0 | 96.30 Neigh | 0.0036478 | 0.0037832 | 0.003854 | 0.1 | 0.81 Comm | 0.0055377 | 0.011533 | 0.02316 | 6.5 | 2.46 Output | 9.0837e-05 | 9.8228e-05 | 0.00011325 | 0.1 | 0.02 Modify | 0.00098062 | 0.0010158 | 0.0010564 | 0.1 | 0.22 Other | | 0.0009408 | | | 0.20 Pair | 0.44374 | 0.45604 | 0.46922 | 1.4 | 94.56 Neigh | 0.0047338 | 0.0049097 | 0.0051899 | 0.2 | 1.02 Comm | 0.0054841 | 0.019044 | 0.031472 | 6.9 | 3.95 Output | 0.00012755 | 0.00013644 | 0.00015831 | 0.0 | 0.03 Modify | 0.0011139 | 0.0011852 | 0.0012643 | 0.2 | 0.25 Other | | 0.0009753 | | | 0.20 Nlocal: 478 ave 492 max 465 min Histogram: 2 0 0 0 0 0 0 0 1 1 Loading Loading @@ -128,11 +139,11 @@ fix_modify 3 temp new2d thermo 100 thermo_modify temp new2d WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:489) reset_timestep 0 run 3000 Memory usage per processor = 7.78572 Mbytes 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 Loading @@ -144,53 +155,53 @@ Step Temp E_pair E_mol TotEng Press Volume 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 6654.0963 20640.213 1000 300 -8113.8464 0 -8078.0931 7760.1242 20768.465 1100 300.17874 -8097.7469 0 -8061.9722 8438.1263 20874.731 1200 306.01444 -8083.3367 0 -8046.8665 10835.585 20994.432 1000 300 -8113.8464 0 -8078.0931 7760.1239 20768.465 1100 300.17873 -8097.7469 0 -8061.9722 8438.126 20874.731 1200 306.01441 -8083.3367 0 -8046.8665 10835.586 20994.432 1300 300 -8067.022 0 -8031.2686 11216.067 21126.348 1400 300 -8053.223 0 -8017.4697 10570.21 21253.378 1500 300 -8043.4848 0 -8007.7314 11360.829 21375.523 1600 300 -8034.6216 0 -7998.8683 11371.642 21498.889 1700 300 -8028.6774 0 -7992.924 9595.8772 21613.705 1800 300 -8033.0808 0 -7997.3274 8767.6261 21743.178 1900 303.30302 -8035.1958 0 -7999.0488 8059.5152 21859.215 2000 300 -8025.0857 0 -7989.3323 9308.9938 21980.138 2100 300 -8041.5796 0 -8005.8263 6656.0066 22108.39 2200 300 -8039.6315 0 -8003.8781 7532.9687 22226.87 2300 300 -8053.203 0 -8017.4497 8466.9094 22356.343 2400 300 -8050.9154 0 -8015.162 11784.136 22467.494 2500 300 -8037.6394 0 -8001.886 16464.786 22588.417 2600 300 -8030.9221 0 -7995.1688 16807.326 22719.112 2700 300 -8025.2102 0 -7989.4569 13729.61 22837.592 2800 300 -8014.5312 0 -7978.7779 6784.6283 22953.629 2900 300 -8007.4768 0 -7971.7234 1362.3131 23084.324 3000 300 -7994.5614 0 -7958.808 -1726.5273 23194.254 Loop time of 14.8108 on 4 procs for 3000 steps with 1912 atoms Performance: 17.501 ns/day, 1.371 hours/ns, 202.555 timesteps/s 99.8% CPU use with 4 MPI tasks x no OpenMP threads 1400 300 -8053.223 0 -8017.4697 10570.206 21253.378 1500 300 -8043.4849 0 -8007.7315 11360.766 21375.523 1600 300 -8034.621 0 -7998.8676 11371.584 21498.889 1700 300 -8028.6783 0 -7992.925 9596.524 21613.705 1800 300 -8033.0818 0 -7997.3285 8767.2651 21743.178 1900 303.18912 -8035.194 0 -7999.0606 8059.9558 21859.215 2000 300 -8025.0327 0 -7989.2794 9305.7521 21980.138 2100 300 -8041.4626 0 -8005.7092 6623.8789 22108.39 2200 300 -8040.3133 0 -8004.5599 7512.9368 22225.648 2300 300 -8055.6567 0 -8019.9033 8281.354 22344.128 2400 304.05922 -8050.289 0 -8014.0518 11964.826 22476.044 2500 305.75646 -8037.0481 0 -8000.6087 16594.032 22595.746 2600 307.71105 -8031.2253 0 -7994.5529 18381.745 22708.119 2700 307.397 -8026.5338 0 -7989.8988 13944.653 22829.042 2800 309.3455 -8020.2305 0 -7983.3634 7037.4046 22954.851 2900 301.2859 -8010.4731 0 -7974.5665 3843.8972 23072.109 3000 303.29908 -8000.0395 0 -7963.8929 364.90172 23207.69 Loop time of 14.5278 on 4 procs for 3000 steps with 1912 atoms Performance: 17.842 ns/day, 1.345 hours/ns, 206.500 timesteps/s 99.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.05 | 14.237 | 14.332 | 2.9 | 96.12 Neigh | 0.1592 | 0.16414 | 0.1671 | 0.8 | 1.11 Comm | 0.26002 | 0.35589 | 0.54696 | 18.8 | 2.40 Output | 0.00061679 | 0.00065172 | 0.0007441 | 0.2 | 0.00 Modify | 0.02895 | 0.030174 | 0.03104 | 0.5 | 0.20 Other | | 0.02338 | | | 0.16 Nlocal: 478 ave 509 max 448 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 799.25 ave 844 max 756 min Histogram: 1 1 0 0 0 0 0 1 0 1 Neighs: 5813.25 ave 6081 max 5602 min Histogram: 2 0 0 0 0 0 1 0 0 1 FullNghs: 11626.5 ave 12151 max 11205 min Histogram: 1 1 0 0 0 0 1 0 0 1 Total # of neighbors = 46506 Ave neighs/atom = 24.3232 Neighbor list builds = 225 Pair | 13.872 | 13.929 | 13.998 | 1.4 | 95.88 Neigh | 0.20891 | 0.21114 | 0.21272 | 0.3 | 1.45 Comm | 0.25364 | 0.32377 | 0.37706 | 8.9 | 2.23 Output | 0.0011427 | 0.0012097 | 0.0013931 | 0.3 | 0.01 Modify | 0.033687 | 0.033991 | 0.034694 | 0.2 | 0.23 Other | | 0.02871 | | | 0.20 Nlocal: 478 ave 509 max 445 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 804 ave 845 max 759 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 5827 ave 6177 max 5496 min Histogram: 1 0 0 1 0 1 0 0 0 1 FullNghs: 11654 ave 12330 max 11039 min Histogram: 1 0 0 1 0 1 0 0 0 1 Total # of neighbors = 46616 Ave neighs/atom = 24.3808 Neighbor list builds = 223 Dangerous builds = 0 Total wall time: 0:00:15 examples/meam/log.19May17.meamc.g++.1 0 → 100644 +95 −0 File added.Preview size limit exceeded, changes collapsed. 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examples/meam/log.5Oct16.meam.icc.1→examples/meam/log.19May17.meam.g++.1 +24 −13 Original line number Diff line number Diff line LAMMPS (5 Oct 2016) LAMMPS (19 May 2017) using 1 OpenMP thread(s) per MPI task # Test of MEAM potential for SiC system units metal Loading Loading @@ -34,13 +35,23 @@ timestep 0.001 run 100 Neighbor list info ... 2 neighbor list requests 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 Memory usage per processor = 7.39054 Mbytes 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 Loading @@ -53,20 +64,20 @@ Step Temp E_pair E_mol TotEng Press 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 0.094512 on 1 procs for 100 steps with 128 atoms Loop time of 0.0864418 on 1 procs for 100 steps with 128 atoms Performance: 91.417 ns/day, 0.263 hours/ns, 1058.067 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads Performance: 99.952 ns/day, 0.240 hours/ns, 1156.848 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 | 0.091268 | 0.091268 | 0.091268 | 0.0 | 96.57 Neigh | 0.0021861 | 0.0021861 | 0.0021861 | 0.0 | 2.31 Comm | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.63 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.10 Modify | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.26 Other | | 0.000128 | | | 0.14 Pair | 0.082592 | 0.082592 | 0.082592 | 0.0 | 95.55 Neigh | 0.0028124 | 0.0028124 | 0.0028124 | 0.0 | 3.25 Comm | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.57 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.17 Modify | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.29 Other | | 0.0001497 | | | 0.17 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading
examples/meam/log.5Oct16.meam.icc.4→examples/meam/log.19May17.meam.g++.4 +24 −13 Original line number Diff line number Diff line LAMMPS (5 Oct 2016) LAMMPS (19 May 2017) using 1 OpenMP thread(s) per MPI task # Test of MEAM potential for SiC system units metal Loading Loading @@ -34,13 +35,23 @@ timestep 0.001 run 100 Neighbor list info ... 2 neighbor list requests 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 Memory usage per processor = 7.319 Mbytes 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 Loading @@ -53,20 +64,20 @@ Step Temp E_pair E_mol TotEng Press 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 0.0350628 on 4 procs for 100 steps with 128 atoms Loop time of 0.0389078 on 4 procs for 100 steps with 128 atoms Performance: 246.415 ns/day, 0.097 hours/ns, 2852.026 timesteps/s 98.4% CPU use with 4 MPI tasks x no OpenMP threads Performance: 222.063 ns/day, 0.108 hours/ns, 2570.177 timesteps/s 99.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030952 | 0.031776 | 0.032203 | 0.3 | 90.63 Neigh | 0.00058937 | 0.00061423 | 0.00063896 | 0.1 | 1.75 Comm | 0.0018125 | 0.0022421 | 0.0030777 | 1.1 | 6.39 Output | 0.00018525 | 0.00019765 | 0.00021911 | 0.1 | 0.56 Modify | 8.0585e-05 | 9.0539e-05 | 9.7752e-05 | 0.1 | 0.26 Other | | 0.0001422 | | | 0.41 Pair | 0.031958 | 0.033267 | 0.034691 | 0.6 | 85.50 Neigh | 0.00079155 | 0.00086409 | 0.00098801 | 0.0 | 2.22 Comm | 0.0025704 | 0.0041765 | 0.005573 | 1.9 | 10.73 Output | 0.0002749 | 0.00029588 | 0.00033569 | 0.0 | 0.76 Modify | 9.4891e-05 | 0.00010347 | 0.00011587 | 0.0 | 0.27 Other | | 0.000201 | | | 0.52 Nlocal: 32 ave 36 max 30 min Histogram: 1 2 0 0 0 0 0 0 0 1 Loading
examples/meam/log.5Oct16.meam.shear.icc.1→examples/meam/log.19May17.meam.shear.g++.1 +64 −53 Original line number Diff line number Diff line LAMMPS (5 Oct 2016) LAMMPS (19 May 2017) using 1 OpenMP thread(s) per MPI task # 3d metal shear simulation units metal Loading Loading @@ -62,38 +63,48 @@ fix_modify 3 temp new3d thermo 25 thermo_modify temp new3d WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:489) timestep 0.001 run 100 Neighbor list info ... 2 neighbor list requests 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 Memory usage per processor = 8.55725 Mbytes 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 1.72323 on 1 procs for 100 steps with 1912 atoms Loop time of 1.58103 on 1 procs for 100 steps with 1912 atoms Performance: 5.014 ns/day, 4.787 hours/ns, 58.031 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads Performance: 5.465 ns/day, 4.392 hours/ns, 63.250 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 | 1.7026 | 1.7026 | 1.7026 | 0.0 | 98.80 Neigh | 0.014496 | 0.014496 | 0.014496 | 0.0 | 0.84 Comm | 0.0015783 | 0.0015783 | 0.0015783 | 0.0 | 0.09 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.0034628 | 0.0034628 | 0.0034628 | 0.0 | 0.20 Other | | 0.00101 | | | 0.06 Pair | 1.5561 | 1.5561 | 1.5561 | 0.0 | 98.42 Neigh | 0.018544 | 0.018544 | 0.018544 | 0.0 | 1.17 Comm | 0.0013864 | 0.0013864 | 0.0013864 | 0.0 | 0.09 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.0038245 | 0.0038245 | 0.0038245 | 0.0 | 0.24 Other | | 0.001096 | | | 0.07 Nlocal: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading Loading @@ -128,11 +139,11 @@ fix_modify 3 temp new2d thermo 100 thermo_modify temp new2d WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:489) reset_timestep 0 run 3000 Memory usage per processor = 8.73384 Mbytes 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 Loading @@ -144,53 +155,53 @@ Step Temp E_pair E_mol TotEng Press Volume 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 7441.9639 20767.243 1100 304.14051 -8096.5041 0 -8060.2573 9646.698 20888.167 1200 302.78461 -8080.5931 0 -8044.5079 11516.21 20995.917 1300 308.67046 -8061.6724 0 -8024.8857 11496.487 21130.013 1400 309.83019 -8046.2701 0 -8009.3452 12926.847 21247.271 1500 300 -8035.0322 0 -7999.2789 15346.188 21370.637 1600 300 -8030.6678 0 -7994.9144 14802.342 21496.446 1700 300 -8024.5988 0 -7988.8454 13177.445 21611.262 1800 300 -8023.045 0 -7987.2916 10240.041 21740.735 1900 300 -8028.2797 0 -7992.5263 6912.1441 21866.544 2000 300 -8036.4487 0 -8000.6953 3561.8365 21977.695 2100 300 -8037.8249 0 -8002.0715 2879.2618 22109.611 2200 300 -8033.6682 0 -7997.9148 4936.3695 22224.427 2300 304.49349 -8033.4561 0 -7997.1673 5593.0915 22356.343 2400 300 -8033.2969 0 -7997.5436 7537.0891 22473.601 2500 300 -8033.1874 0 -7997.4341 11476.447 22598.189 2600 307.77395 -8026.9234 0 -7990.2436 15758.81 22720.333 2700 300 -8021.1736 0 -7985.4203 17948.896 22832.706 2800 300 -8017.0863 0 -7981.3329 17154.618 22957.293 2900 300 -8012.0514 0 -7976.298 13224.292 23089.209 3000 304.58031 -8008.1654 0 -7971.8661 8572.9227 23211.354 Loop time of 55.136 on 1 procs for 3000 steps with 1912 atoms Performance: 4.701 ns/day, 5.105 hours/ns, 54.411 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads 1000 304.00321 -8112.1616 0 -8075.9311 7441.9638 20767.243 1100 304.14047 -8096.5041 0 -8060.2573 9646.6976 20888.167 1200 302.78457 -8080.5931 0 -8044.5079 11516.209 20995.917 1300 308.67054 -8061.6724 0 -8024.8857 11496.479 21130.013 1400 309.8301 -8046.27 0 -8009.3452 12926.835 21247.271 1500 300 -8035.0321 0 -7999.2788 15346.455 21370.637 1600 300 -8030.6657 0 -7994.9123 14802.869 21496.446 1700 300 -8024.5251 0 -7988.7718 13176.923 21611.262 1800 300 -8022.9963 0 -7987.243 10260.665 21741.956 1900 300 -8028.0522 0 -7992.2988 6955.1367 21867.765 2000 300 -8037.2708 0 -8001.5175 3520.3749 21987.467 2100 300 -8035.9945 0 -8000.2412 3237.6121 22109.611 2200 300 -8036.1882 0 -8000.4348 4295.1386 22223.205 2300 300 -8032.7689 0 -7997.0155 6231.2346 22355.121 2400 300 -8034.6621 0 -7998.9088 8585.3799 22468.716 2500 300 -8031.7774 0 -7996.0241 11627.871 22587.196 2600 300 -8024.032 0 -7988.2786 16254.69 22716.669 2700 308.64215 -8017.407 0 -7980.6237 18440.226 22835.149 2800 300 -8015.7348 0 -7979.9814 17601.716 22957.293 2900 305.82558 -8013.7448 0 -7977.2972 14123.494 23089.209 3000 300 -8011.0289 0 -7975.2755 9957.2884 23205.247 Loop time of 51.9315 on 1 procs for 3000 steps with 1912 atoms Performance: 4.991 ns/day, 4.808 hours/ns, 57.768 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.317 | 54.317 | 54.317 | -nan | 98.51 Neigh | 0.63189 | 0.63189 | 0.63189 | 0.0 | 1.15 Comm | 0.051245 | 0.051245 | 0.051245 | 0.0 | 0.09 Output | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.00 Modify | 0.10452 | 0.10452 | 0.10452 | 0.0 | 0.19 Other | | 0.03128 | | | 0.06 Pair | 50.918 | 50.918 | 50.918 | 0.0 | 98.05 Neigh | 0.81033 | 0.81033 | 0.81033 | 0.0 | 1.56 Comm | 0.047331 | 0.047331 | 0.047331 | 0.0 | 0.09 Output | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.00 Modify | 0.11889 | 0.11889 | 0.11889 | 0.0 | 0.23 Other | | 0.03606 | | | 0.07 Nlocal: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1667 ave 1667 max 1667 min Nghost: 1672 ave 1672 max 1672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23365 ave 23365 max 23365 min Neighs: 23557 ave 23557 max 23557 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46730 ave 46730 max 46730 min FullNghs: 47114 ave 47114 max 47114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46730 Ave neighs/atom = 24.4404 Total # of neighbors = 47114 Ave neighs/atom = 24.6412 Neighbor list builds = 221 Dangerous builds = 0 Total wall time: 0:00:56 Total wall time: 0:00:53
examples/meam/log.5Oct16.meam.shear.icc.4→examples/meam/log.19May17.meam.shear.g++.4 +70 −59 Original line number Diff line number Diff line LAMMPS (5 Oct 2016) LAMMPS (19 May 2017) using 1 OpenMP thread(s) per MPI task # 3d metal shear simulation units metal Loading Loading @@ -62,38 +63,48 @@ fix_modify 3 temp new3d thermo 25 thermo_modify temp new3d WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:489) timestep 0.001 run 100 Neighbor list info ... 2 neighbor list requests 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 Memory usage per processor = 7.74146 Mbytes 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 0.469502 on 4 procs for 100 steps with 1912 atoms Loop time of 0.482293 on 4 procs for 100 steps with 1912 atoms Performance: 18.402 ns/day, 1.304 hours/ns, 212.992 timesteps/s 99.7% CPU use with 4 MPI tasks x no OpenMP threads Performance: 17.914 ns/day, 1.340 hours/ns, 207.343 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 | 0.44052 | 0.45213 | 0.45813 | 1.0 | 96.30 Neigh | 0.0036478 | 0.0037832 | 0.003854 | 0.1 | 0.81 Comm | 0.0055377 | 0.011533 | 0.02316 | 6.5 | 2.46 Output | 9.0837e-05 | 9.8228e-05 | 0.00011325 | 0.1 | 0.02 Modify | 0.00098062 | 0.0010158 | 0.0010564 | 0.1 | 0.22 Other | | 0.0009408 | | | 0.20 Pair | 0.44374 | 0.45604 | 0.46922 | 1.4 | 94.56 Neigh | 0.0047338 | 0.0049097 | 0.0051899 | 0.2 | 1.02 Comm | 0.0054841 | 0.019044 | 0.031472 | 6.9 | 3.95 Output | 0.00012755 | 0.00013644 | 0.00015831 | 0.0 | 0.03 Modify | 0.0011139 | 0.0011852 | 0.0012643 | 0.2 | 0.25 Other | | 0.0009753 | | | 0.20 Nlocal: 478 ave 492 max 465 min Histogram: 2 0 0 0 0 0 0 0 1 1 Loading Loading @@ -128,11 +139,11 @@ fix_modify 3 temp new2d thermo 100 thermo_modify temp new2d WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:489) reset_timestep 0 run 3000 Memory usage per processor = 7.78572 Mbytes 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 Loading @@ -144,53 +155,53 @@ Step Temp E_pair E_mol TotEng Press Volume 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 6654.0963 20640.213 1000 300 -8113.8464 0 -8078.0931 7760.1242 20768.465 1100 300.17874 -8097.7469 0 -8061.9722 8438.1263 20874.731 1200 306.01444 -8083.3367 0 -8046.8665 10835.585 20994.432 1000 300 -8113.8464 0 -8078.0931 7760.1239 20768.465 1100 300.17873 -8097.7469 0 -8061.9722 8438.126 20874.731 1200 306.01441 -8083.3367 0 -8046.8665 10835.586 20994.432 1300 300 -8067.022 0 -8031.2686 11216.067 21126.348 1400 300 -8053.223 0 -8017.4697 10570.21 21253.378 1500 300 -8043.4848 0 -8007.7314 11360.829 21375.523 1600 300 -8034.6216 0 -7998.8683 11371.642 21498.889 1700 300 -8028.6774 0 -7992.924 9595.8772 21613.705 1800 300 -8033.0808 0 -7997.3274 8767.6261 21743.178 1900 303.30302 -8035.1958 0 -7999.0488 8059.5152 21859.215 2000 300 -8025.0857 0 -7989.3323 9308.9938 21980.138 2100 300 -8041.5796 0 -8005.8263 6656.0066 22108.39 2200 300 -8039.6315 0 -8003.8781 7532.9687 22226.87 2300 300 -8053.203 0 -8017.4497 8466.9094 22356.343 2400 300 -8050.9154 0 -8015.162 11784.136 22467.494 2500 300 -8037.6394 0 -8001.886 16464.786 22588.417 2600 300 -8030.9221 0 -7995.1688 16807.326 22719.112 2700 300 -8025.2102 0 -7989.4569 13729.61 22837.592 2800 300 -8014.5312 0 -7978.7779 6784.6283 22953.629 2900 300 -8007.4768 0 -7971.7234 1362.3131 23084.324 3000 300 -7994.5614 0 -7958.808 -1726.5273 23194.254 Loop time of 14.8108 on 4 procs for 3000 steps with 1912 atoms Performance: 17.501 ns/day, 1.371 hours/ns, 202.555 timesteps/s 99.8% CPU use with 4 MPI tasks x no OpenMP threads 1400 300 -8053.223 0 -8017.4697 10570.206 21253.378 1500 300 -8043.4849 0 -8007.7315 11360.766 21375.523 1600 300 -8034.621 0 -7998.8676 11371.584 21498.889 1700 300 -8028.6783 0 -7992.925 9596.524 21613.705 1800 300 -8033.0818 0 -7997.3285 8767.2651 21743.178 1900 303.18912 -8035.194 0 -7999.0606 8059.9558 21859.215 2000 300 -8025.0327 0 -7989.2794 9305.7521 21980.138 2100 300 -8041.4626 0 -8005.7092 6623.8789 22108.39 2200 300 -8040.3133 0 -8004.5599 7512.9368 22225.648 2300 300 -8055.6567 0 -8019.9033 8281.354 22344.128 2400 304.05922 -8050.289 0 -8014.0518 11964.826 22476.044 2500 305.75646 -8037.0481 0 -8000.6087 16594.032 22595.746 2600 307.71105 -8031.2253 0 -7994.5529 18381.745 22708.119 2700 307.397 -8026.5338 0 -7989.8988 13944.653 22829.042 2800 309.3455 -8020.2305 0 -7983.3634 7037.4046 22954.851 2900 301.2859 -8010.4731 0 -7974.5665 3843.8972 23072.109 3000 303.29908 -8000.0395 0 -7963.8929 364.90172 23207.69 Loop time of 14.5278 on 4 procs for 3000 steps with 1912 atoms Performance: 17.842 ns/day, 1.345 hours/ns, 206.500 timesteps/s 99.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.05 | 14.237 | 14.332 | 2.9 | 96.12 Neigh | 0.1592 | 0.16414 | 0.1671 | 0.8 | 1.11 Comm | 0.26002 | 0.35589 | 0.54696 | 18.8 | 2.40 Output | 0.00061679 | 0.00065172 | 0.0007441 | 0.2 | 0.00 Modify | 0.02895 | 0.030174 | 0.03104 | 0.5 | 0.20 Other | | 0.02338 | | | 0.16 Nlocal: 478 ave 509 max 448 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 799.25 ave 844 max 756 min Histogram: 1 1 0 0 0 0 0 1 0 1 Neighs: 5813.25 ave 6081 max 5602 min Histogram: 2 0 0 0 0 0 1 0 0 1 FullNghs: 11626.5 ave 12151 max 11205 min Histogram: 1 1 0 0 0 0 1 0 0 1 Total # of neighbors = 46506 Ave neighs/atom = 24.3232 Neighbor list builds = 225 Pair | 13.872 | 13.929 | 13.998 | 1.4 | 95.88 Neigh | 0.20891 | 0.21114 | 0.21272 | 0.3 | 1.45 Comm | 0.25364 | 0.32377 | 0.37706 | 8.9 | 2.23 Output | 0.0011427 | 0.0012097 | 0.0013931 | 0.3 | 0.01 Modify | 0.033687 | 0.033991 | 0.034694 | 0.2 | 0.23 Other | | 0.02871 | | | 0.20 Nlocal: 478 ave 509 max 445 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 804 ave 845 max 759 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 5827 ave 6177 max 5496 min Histogram: 1 0 0 1 0 1 0 0 0 1 FullNghs: 11654 ave 12330 max 11039 min Histogram: 1 0 0 1 0 1 0 0 0 1 Total # of neighbors = 46616 Ave neighs/atom = 24.3808 Neighbor list builds = 223 Dangerous builds = 0 Total wall time: 0:00:15
examples/meam/log.19May17.meamc.g++.1 0 → 100644 +95 −0 File added.Preview size limit exceeded, changes collapsed. Show changes
