diff --git a/examples/template/in.mol-restart-mix b/examples/template/in.mol-restart-mix new file mode 100644 index 0000000000..f6fe584e0f --- /dev/null +++ b/examples/template/in.mol-restart-mix @@ -0,0 +1,11 @@ +# demo for atom style template simulating a cyclohexane methane mixture +# part 3: continuing from restart file + +molecule cychex cyclohexane.mol +read_restart molecular-mix.restart + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 diff --git a/examples/template/in.molecular-mix b/examples/template/in.molecular-mix index 9b592f23d4..3e06b8f790 100644 --- a/examples/template/in.molecular-mix +++ b/examples/template/in.molecular-mix @@ -38,4 +38,5 @@ velocity all create 100.0 6234235 fix 1 all nvt temp 100.0 300.0 1.0 # dump 1 all custom 100 cychex-methane.lammpstrj id xu yu zu run 2500 -write_data molecular-mix.data +#write_data molecular-mix.data +#write_restart molecular-mix.restart diff --git a/examples/template/in.template-mix b/examples/template/in.template-mix index 9f012c972c..57a0218f19 100644 --- a/examples/template/in.template-mix +++ b/examples/template/in.template-mix @@ -38,4 +38,5 @@ velocity all create 100.0 6234235 fix 1 all nvt temp 100.0 300.0 1.0 # dump 1 all custom 100 cychex-methane.lammpstrj id xu yu zu run 2500 -write_data template-mix.data +#write_data template-mix.data +#write_restart template-mix.restart diff --git a/examples/template/in.tmpl-restart-mix b/examples/template/in.tmpl-restart-mix new file mode 100644 index 0000000000..cd9ea605a0 --- /dev/null +++ b/examples/template/in.tmpl-restart-mix @@ -0,0 +1,11 @@ +# demo for atom style template simulating a cyclohexane methane mixture +# part 3: continuing from restart file + +molecule cychex cyclohexane.mol +read_restart template-mix.restart + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 diff --git a/examples/template/log.22Oct20.mol-data-mix.g++.1 b/examples/template/log.22Oct20.mol-data-mix.g++.1 index f9546b2c36..7b80813fe2 100644 --- a/examples/template/log.22Oct20.mol-data-mix.g++.1 +++ b/examples/template/log.22Oct20.mol-data-mix.g++.1 @@ -49,7 +49,7 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 5 = max # of special neighbors special bonds CPU = 0.001 seconds - read_data CPU = 0.028 seconds + read_data CPU = 0.014 seconds thermo 100 @@ -68,54 +68,54 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 10.75 | 10.75 | 10.75 Mbytes +Per MPI rank memory allocation (min/avg/max) = 10.74 | 10.74 | 10.74 Mbytes Step Temp E_pair E_mol TotEng Press - 0 302.37248 -4957.687 1700.6563 231.95939 10617.134 - 100 305.85975 -4885.1313 1589.9657 234.06312 9178.0262 - 200 296.72843 -4951.5636 1681.209 153.51039 10767.695 - 300 308.16536 -4956.3355 1604.2261 203.72314 9266.9134 - 400 297.43236 -4959.7758 1596.8717 69.083277 10221.765 - 500 304.09059 -5004.7041 1531.3818 35.492587 9778.2126 - 600 301.19423 -4974.2139 1694.3778 195.55858 9597.0895 - 700 297.83153 -4993.867 1671.6871 114.41347 10360.771 - 800 301.50873 -5038.4606 1671.0584 111.62133 8730.9918 - 900 298.13466 -5056.328 1719.8923 103.65538 10561.792 - 1000 297.16177 -4951.3098 1655.784 133.33949 8784.2239 - 1100 303.33432 -4972.3579 1696.3014 224.03195 10764.88 - 1200 307.51509 -4909.5175 1773.9263 412.73795 9220.984 - 1300 305.02405 -4974.013 1714.5967 260.16943 10357.602 - 1400 293.6948 -4998.3679 1683.6803 74.173172 9499.7569 - 1500 300.79313 -4978.7126 1719.2548 211.30869 9602.7975 - 1600 302.62922 -4924.5134 1709.726 277.16506 10649.017 - 1700 301.27221 -4935.4932 1744.1182 284.9194 9169.4275 - 1800 296.72398 -5019.7387 1712.9372 117.0122 10540.894 - 1900 301.63962 -4971.0508 1757.1132 266.59621 8983.2539 - 2000 304.05902 -5013.5663 1752.1581 247.04237 10422.56 -Loop time of 15.6283 on 1 procs for 2000 steps with 3872 atoms + 0 297.79426 -4928.7403 1686.5107 193.93377 11481.089 + 100 298.75004 -4870.5672 1619.1613 195.7859 8813.1304 + 200 296.49886 -4884.3039 1747.4798 284.39198 11537.322 + 300 295.24937 -4850.2788 1642.4584 198.97822 9160.666 + 400 297.73321 -4952.9967 1660.6439 143.10604 10751.859 + 500 293.58308 -4984.2337 1625.8355 29.173529 9530.8826 + 600 299.50756 -4999.965 1588.0327 44.000269 9233.8621 + 700 295.64728 -4958.2253 1646.2011 99.365838 11089.418 + 800 303.5841 -4895.0575 1719.7373 327.65045 8451.8685 + 900 300.80754 -5033.4853 1727.4591 164.90648 11497.526 + 1000 300.66472 -4887.4356 1763.3231 345.17233 8454.9551 + 1100 300.94922 -5003.5731 1766.1276 235.12197 11176.28 + 1200 299.81632 -4944.4257 1705.2357 220.30525 8879.3201 + 1300 299.95466 -5009.4367 1637.1947 88.849661 10379.762 + 1400 300.32601 -4999.539 1735.8132 201.65057 9698.2178 + 1500 304.10398 -4997.213 1627.5651 139.32157 9299.5337 + 1600 299.2676 -4960.8958 1746.7172 238.98516 10914.415 + 1700 293.13408 -5034.7742 1742.2452 89.861851 8213.6882 + 1800 301.9386 -5068.1221 1755.577 171.43863 11229.315 + 1900 297.67412 -5012.48 1734.5634 156.86041 8116.1348 + 2000 296.14819 -5089.1034 1774.3987 102.46517 10858.209 +Loop time of 15.6807 on 1 procs for 2000 steps with 3872 atoms -Performance: 11.057 ns/day, 2.171 hours/ns, 127.973 timesteps/s -99.5% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 11.020 ns/day, 2.178 hours/ns, 127.545 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 | 14.126 | 14.126 | 14.126 | 0.0 | 90.39 -Bond | 0.60335 | 0.60335 | 0.60335 | 0.0 | 3.86 -Neigh | 0.69884 | 0.69884 | 0.69884 | 0.0 | 4.47 -Comm | 0.083166 | 0.083166 | 0.083166 | 0.0 | 0.53 -Output | 0.00054701 | 0.00054701 | 0.00054701 | 0.0 | 0.00 -Modify | 0.079684 | 0.079684 | 0.079684 | 0.0 | 0.51 -Other | | 0.03683 | | | 0.24 +Pair | 14.196 | 14.196 | 14.196 | 0.0 | 90.53 +Bond | 0.58712 | 0.58712 | 0.58712 | 0.0 | 3.74 +Neigh | 0.6978 | 0.6978 | 0.6978 | 0.0 | 4.45 +Comm | 0.082724 | 0.082724 | 0.082724 | 0.0 | 0.53 +Output | 0.00052338 | 0.00052338 | 0.00052338 | 0.0 | 0.00 +Modify | 0.078892 | 0.078892 | 0.078892 | 0.0 | 0.50 +Other | | 0.0374 | | | 0.24 Nlocal: 3872.00 ave 3872 max 3872 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11716.0 ave 11716 max 11716 min +Nghost: 11633.0 ave 11633 max 11633 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 769907.0 ave 769907 max 769907 min +Neighs: 770365.0 ave 770365 max 770365 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 769907 -Ave neighs/atom = 198.83962 +Total # of neighbors = 770365 +Ave neighs/atom = 198.95790 Ave special neighs/atom = 3.9669421 Neighbor list builds = 35 Dangerous builds = 0 diff --git a/examples/template/log.22Oct20.mol-data-mix.g++.4 b/examples/template/log.22Oct20.mol-data-mix.g++.4 index c803e886fd..adadfda1a7 100644 --- a/examples/template/log.22Oct20.mol-data-mix.g++.4 +++ b/examples/template/log.22Oct20.mol-data-mix.g++.4 @@ -48,8 +48,8 @@ Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-3 neighbors 4 = max # of 1-4 neighbors 5 = max # of special neighbors - special bonds CPU = 0.010 seconds - read_data CPU = 0.041 seconds + special bonds CPU = 0.001 seconds + read_data CPU = 0.039 seconds thermo 100 @@ -91,21 +91,21 @@ Step Temp E_pair E_mol TotEng Press 1800 297.26645 -5023.9459 1740.9512 147.07837 11357.02 1900 293.16007 -5023.8887 1754.1333 112.93534 7969.1102 2000 307.66497 -5046.5928 1803.9999 307.46576 11249.704 -Loop time of 4.64055 on 4 procs for 2000 steps with 3872 atoms +Loop time of 4.33662 on 4 procs for 2000 steps with 3872 atoms -Performance: 37.237 ns/day, 0.645 hours/ns, 430.983 timesteps/s -96.9% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 39.847 ns/day, 0.602 hours/ns, 461.188 timesteps/s +98.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.5991 | 3.7143 | 4.0014 | 8.7 | 80.04 -Bond | 0.14736 | 0.15557 | 0.16949 | 2.1 | 3.35 -Neigh | 0.19097 | 0.191 | 0.19101 | 0.0 | 4.12 -Comm | 0.22193 | 0.52405 | 0.64844 | 24.3 | 11.29 -Output | 0.00034875 | 0.00062747 | 0.001461 | 0.0 | 0.01 -Modify | 0.024692 | 0.026943 | 0.028768 | 1.0 | 0.58 -Other | | 0.02802 | | | 0.60 +Pair | 3.6239 | 3.6669 | 3.7143 | 1.8 | 84.56 +Bond | 0.14954 | 0.15355 | 0.15614 | 0.7 | 3.54 +Neigh | 0.17931 | 0.17933 | 0.17934 | 0.0 | 4.14 +Comm | 0.23604 | 0.28181 | 0.32663 | 6.5 | 6.50 +Output | 0.00034802 | 0.00069388 | 0.0017292 | 0.0 | 0.02 +Modify | 0.029915 | 0.036141 | 0.039601 | 1.9 | 0.83 +Other | | 0.01821 | | | 0.42 Nlocal: 968.000 ave 979 max 948 min Histogram: 1 0 0 0 0 0 0 1 1 1 diff --git a/examples/template/log.22Oct20.mol-restart-mix.g++.1 b/examples/template/log.22Oct20.mol-restart-mix.g++.1 new file mode 100644 index 0000000000..2d5120f678 --- /dev/null +++ b/examples/template/log.22Oct20.mol-restart-mix.g++.1 @@ -0,0 +1,106 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 3: continuing from restart file + +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +read_restart molecular-mix.restart +Reading restart file ... + restart file = 22 Oct 2020, LAMMPS = 22 Oct 2020 + restoring atom style molecular from restart + orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 1 by 1 MPI processor grid + restoring pair style lj/cut from restart + restoring bond style harmonic from restart + restoring angle style harmonic from restart + restoring dihedral style harmonic from restart + 3872 atoms + 3072 bonds + 3072 angles + 3072 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0.0 0.0 0.0 + special bond factors coul: 0.0 0.0 0.0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 5 = max # of special neighbors + special bonds CPU = 0.002 seconds + read_restart CPU = 0.008 seconds + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.74 | 10.74 | 10.74 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 297.79426 -4928.7403 1686.5107 193.93377 11481.089 + 100 298.75004 -4870.5672 1619.1613 195.7859 8813.1304 + 200 296.49886 -4884.3039 1747.4798 284.39198 11537.322 + 300 295.24937 -4850.2788 1642.4584 198.97822 9160.666 + 400 297.73321 -4952.9967 1660.6439 143.10604 10751.859 + 500 293.58308 -4984.2337 1625.8355 29.173529 9530.8826 + 600 299.50756 -4999.965 1588.0327 44.000269 9233.8621 + 700 295.64728 -4958.2253 1646.2011 99.365838 11089.418 + 800 303.5841 -4895.0575 1719.7373 327.65045 8451.8685 + 900 300.80754 -5033.4853 1727.4591 164.90648 11497.526 + 1000 300.66472 -4887.4356 1763.3231 345.17233 8454.9551 + 1100 300.94922 -5003.5731 1766.1276 235.12197 11176.28 + 1200 299.81632 -4944.4257 1705.2357 220.30525 8879.3201 + 1300 299.95466 -5009.4367 1637.1947 88.849661 10379.762 + 1400 300.32601 -4999.539 1735.8132 201.65057 9698.2178 + 1500 304.10398 -4997.213 1627.5651 139.32157 9299.5337 + 1600 299.2676 -4960.8958 1746.7172 238.98516 10914.415 + 1700 293.13408 -5034.7742 1742.2452 89.861851 8213.6882 + 1800 301.9386 -5068.1221 1755.577 171.43863 11229.315 + 1900 297.67412 -5012.48 1734.5634 156.86041 8116.1348 + 2000 296.14819 -5089.1034 1774.3987 102.46517 10858.209 +Loop time of 15.5879 on 1 procs for 2000 steps with 3872 atoms + +Performance: 11.086 ns/day, 2.165 hours/ns, 128.305 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 | 14.116 | 14.116 | 14.116 | 0.0 | 90.56 +Bond | 0.58742 | 0.58742 | 0.58742 | 0.0 | 3.77 +Neigh | 0.68543 | 0.68543 | 0.68543 | 0.0 | 4.40 +Comm | 0.082574 | 0.082574 | 0.082574 | 0.0 | 0.53 +Output | 0.00054698 | 0.00054698 | 0.00054698 | 0.0 | 0.00 +Modify | 0.078446 | 0.078446 | 0.078446 | 0.0 | 0.50 +Other | | 0.03761 | | | 0.24 + +Nlocal: 3872.00 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11633.0 ave 11633 max 11633 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 770365.0 ave 770365 max 770365 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 770365 +Ave neighs/atom = 198.95790 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 35 +Dangerous builds = 0 +Total wall time: 0:00:15 diff --git a/examples/template/log.22Oct20.mol-restart-mix.g++.4 b/examples/template/log.22Oct20.mol-restart-mix.g++.4 new file mode 100644 index 0000000000..1b900d588a --- /dev/null +++ b/examples/template/log.22Oct20.mol-restart-mix.g++.4 @@ -0,0 +1,107 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 3: continuing from restart file + +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +read_restart molecular-mix.restart +Reading restart file ... + restart file = 22 Oct 2020, LAMMPS = 22 Oct 2020 +WARNING: Restart file used different # of processors: 1 vs. 4 (src/read_restart.cpp:697) + restoring atom style molecular from restart + orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 2 by 2 MPI processor grid + restoring pair style lj/cut from restart + restoring bond style harmonic from restart + restoring angle style harmonic from restart + restoring dihedral style harmonic from restart + 3872 atoms + 3072 bonds + 3072 angles + 3072 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0.0 0.0 0.0 + special bond factors coul: 0.0 0.0 0.0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 5 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_restart CPU = 0.031 seconds + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 8.101 | 8.197 | 8.483 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 297.79426 -4928.7403 1686.5107 193.93377 11481.089 + 100 298.75001 -4870.5672 1619.1613 195.78563 8813.1303 + 200 301.9265 -4884.8594 1745.0359 344.02042 11561.79 + 300 298.78957 -4854.0769 1638.3567 231.92774 9180.5245 + 400 302 -4951.4895 1664.5419 197.74463 10784.638 + 500 299.17946 -4983.7996 1615.0068 83.354011 9578.745 + 600 294.32777 -5000.7554 1591.1992 -13.391775 9181.3926 + 700 300.90925 -4959.9309 1653.6347 165.81003 11121.514 + 800 293.14833 -4895.5912 1707.8754 194.83943 8397.927 + 900 299.0508 -5032.8395 1726.0885 143.91128 11478.847 + 1000 295.15206 -4888.4533 1777.4719 294.69437 8388.738 + 1100 301.13534 -5004.2113 1761.645 232.14877 11246.198 + 1200 296.93159 -4944.3223 1703.1744 185.06123 8808.4178 + 1300 300.79377 -5011.7826 1642.093 101.08422 10390.705 + 1400 295.85952 -4987.9927 1708.8415 134.68768 9680.88 + 1500 296.37146 -5009.887 1637.2239 47.082942 9235.3487 + 1600 298.68972 -4962.1273 1747.402 231.77054 10941.114 + 1700 299.03141 -5022.0046 1755.8881 184.32195 8248.312 + 1800 297.26645 -5023.9459 1740.9512 147.07837 11357.02 + 1900 293.16007 -5023.8887 1754.1333 112.93534 7969.1102 + 2000 307.66497 -5046.5928 1803.9999 307.46576 11249.704 +Loop time of 5.2142 on 4 procs for 2000 steps with 3872 atoms + +Performance: 33.140 ns/day, 0.724 hours/ns, 383.568 timesteps/s +94.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.5706 | 3.6724 | 3.7809 | 4.9 | 70.43 +Bond | 0.14654 | 0.1524 | 0.15708 | 1.2 | 2.92 +Neigh | 0.18217 | 0.1822 | 0.18221 | 0.0 | 3.49 +Comm | 0.74346 | 0.8715 | 0.9808 | 10.9 | 16.71 +Output | 0.00034776 | 0.00084716 | 0.0023413 | 0.0 | 0.02 +Modify | 0.12457 | 0.18985 | 0.31013 | 17.4 | 3.64 +Other | | 0.145 | | | 2.78 + +Nlocal: 968.000 ave 979 max 948 min +Histogram: 1 0 0 0 0 0 0 1 1 1 +Nghost: 6321.25 ave 6336 max 6309 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Neighs: 192540.0 ave 195406 max 187182 min +Histogram: 1 0 0 0 0 0 1 0 0 2 + +Total # of neighbors = 770161 +Ave neighs/atom = 198.90522 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 35 +Dangerous builds = 0 +Total wall time: 0:00:05 diff --git a/examples/template/log.22Oct20.tmpl-data-mix.g++.1 b/examples/template/log.22Oct20.tmpl-data-mix.g++.1 index 5c096ad200..3e57864b67 100644 --- a/examples/template/log.22Oct20.tmpl-data-mix.g++.1 +++ b/examples/template/log.22Oct20.tmpl-data-mix.g++.1 @@ -53,52 +53,52 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 6.879 | 6.879 | 6.879 Mbytes Step Temp E_pair E_mol TotEng Press - 0 302.37248 -4957.687 1700.6563 231.95939 10617.134 - 100 305.85975 -4885.1313 1589.9657 234.06312 9178.0262 - 200 296.72843 -4951.5636 1681.209 153.51039 10767.695 - 300 308.16536 -4956.3355 1604.2261 203.72314 9266.9134 - 400 297.43236 -4959.7758 1596.8717 69.083277 10221.765 - 500 304.09059 -5004.7041 1531.3818 35.492587 9778.2126 - 600 301.19423 -4974.2139 1694.3778 195.55858 9597.0895 - 700 297.83153 -4993.867 1671.6871 114.41347 10360.771 - 800 301.50873 -5038.4606 1671.0584 111.62133 8730.9918 - 900 298.13466 -5056.328 1719.8923 103.65538 10561.792 - 1000 297.16177 -4951.3098 1655.784 133.33949 8784.2239 - 1100 303.33432 -4972.3579 1696.3014 224.03195 10764.88 - 1200 307.51509 -4909.5175 1773.9263 412.73795 9220.984 - 1300 305.02405 -4974.013 1714.5967 260.16943 10357.602 - 1400 293.6948 -4998.3679 1683.6803 74.173172 9499.7569 - 1500 300.79313 -4978.7126 1719.2548 211.30869 9602.7975 - 1600 302.62922 -4924.5134 1709.726 277.16506 10649.017 - 1700 301.27221 -4935.4932 1744.1182 284.9194 9169.4275 - 1800 296.72398 -5019.7387 1712.9372 117.0122 10540.894 - 1900 301.63962 -4971.0508 1757.1132 266.59621 8983.2539 - 2000 304.05902 -5013.5663 1752.1581 247.04237 10422.56 -Loop time of 15.3127 on 1 procs for 2000 steps with 3872 atoms + 0 297.79426 -4928.7403 1686.5107 193.93377 11481.089 + 100 298.75004 -4870.5672 1619.1613 195.7859 8813.1304 + 200 296.49886 -4884.3039 1747.4798 284.39198 11537.322 + 300 295.24937 -4850.2788 1642.4584 198.97822 9160.666 + 400 297.73321 -4952.9967 1660.6439 143.10604 10751.859 + 500 293.58308 -4984.2337 1625.8355 29.173529 9530.8826 + 600 299.50756 -4999.965 1588.0327 44.000269 9233.8621 + 700 295.64728 -4958.2253 1646.2011 99.365838 11089.418 + 800 303.5841 -4895.0575 1719.7373 327.65045 8451.8685 + 900 300.80754 -5033.4853 1727.4591 164.90648 11497.526 + 1000 300.66472 -4887.4356 1763.3231 345.17233 8454.9551 + 1100 300.94922 -5003.5731 1766.1276 235.12197 11176.28 + 1200 299.81632 -4944.4257 1705.2357 220.30525 8879.3201 + 1300 299.95466 -5009.4367 1637.1947 88.849661 10379.762 + 1400 300.32601 -4999.539 1735.8132 201.65057 9698.2178 + 1500 304.10398 -4997.213 1627.5651 139.32157 9299.5337 + 1600 299.2676 -4960.8958 1746.7172 238.98516 10914.415 + 1700 293.13408 -5034.7742 1742.2452 89.861851 8213.6882 + 1800 301.9386 -5068.1221 1755.577 171.43863 11229.315 + 1900 297.67412 -5012.48 1734.5634 156.86041 8116.1348 + 2000 296.14819 -5089.1034 1774.3987 102.46517 10858.209 +Loop time of 15.3795 on 1 procs for 2000 steps with 3872 atoms -Performance: 11.285 ns/day, 2.127 hours/ns, 130.610 timesteps/s +Performance: 11.236 ns/day, 2.136 hours/ns, 130.043 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 | 13.831 | 13.831 | 13.831 | 0.0 | 90.32 -Bond | 0.58974 | 0.58974 | 0.58974 | 0.0 | 3.85 -Neigh | 0.69463 | 0.69463 | 0.69463 | 0.0 | 4.54 -Comm | 0.082146 | 0.082146 | 0.082146 | 0.0 | 0.54 -Output | 0.00053225 | 0.00053225 | 0.00053225 | 0.0 | 0.00 -Modify | 0.077863 | 0.077863 | 0.077863 | 0.0 | 0.51 -Other | | 0.03663 | | | 0.24 +Pair | 13.905 | 13.905 | 13.905 | 0.0 | 90.41 +Bond | 0.58069 | 0.58069 | 0.58069 | 0.0 | 3.78 +Neigh | 0.69766 | 0.69766 | 0.69766 | 0.0 | 4.54 +Comm | 0.08196 | 0.08196 | 0.08196 | 0.0 | 0.53 +Output | 0.00052444 | 0.00052444 | 0.00052444 | 0.0 | 0.00 +Modify | 0.077644 | 0.077644 | 0.077644 | 0.0 | 0.50 +Other | | 0.03568 | | | 0.23 Nlocal: 3872.00 ave 3872 max 3872 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11716.0 ave 11716 max 11716 min +Nghost: 11633.0 ave 11633 max 11633 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 769907.0 ave 769907 max 769907 min +Neighs: 770365.0 ave 770365 max 770365 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 769907 -Ave neighs/atom = 198.83962 +Total # of neighbors = 770365 +Ave neighs/atom = 198.95790 Ave special neighs/atom = 3.9669421 Neighbor list builds = 35 Dangerous builds = 0 diff --git a/examples/template/log.22Oct20.tmpl-data-mix.g++.4 b/examples/template/log.22Oct20.tmpl-data-mix.g++.4 index aa0b851441..865639a0b7 100644 --- a/examples/template/log.22Oct20.tmpl-data-mix.g++.4 +++ b/examples/template/log.22Oct20.tmpl-data-mix.g++.4 @@ -32,7 +32,7 @@ Reading data file ... 3072 template bonds 3072 template angles 3072 template dihedrals - read_data CPU = 0.016 seconds + read_data CPU = 0.022 seconds thermo 100 @@ -74,21 +74,21 @@ Step Temp E_pair E_mol TotEng Press 1800 297.26645 -5023.9459 1740.9512 147.07837 11357.02 1900 293.16007 -5023.8887 1754.1333 112.93534 7969.1102 2000 307.66497 -5046.5928 1803.9999 307.46576 11249.704 -Loop time of 4.72996 on 4 procs for 2000 steps with 3872 atoms +Loop time of 4.67813 on 4 procs for 2000 steps with 3872 atoms -Performance: 36.533 ns/day, 0.657 hours/ns, 422.837 timesteps/s -96.8% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 36.938 ns/day, 0.650 hours/ns, 427.522 timesteps/s +96.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.6012 | 3.7424 | 4.0388 | 9.0 | 79.12 -Bond | 0.14459 | 0.15175 | 0.15709 | 1.3 | 3.21 -Neigh | 0.19337 | 0.19339 | 0.19341 | 0.0 | 4.09 -Comm | 0.29583 | 0.58602 | 0.72455 | 22.6 | 12.39 -Output | 0.00034471 | 0.00061632 | 0.0014299 | 0.0 | 0.01 -Modify | 0.02601 | 0.038184 | 0.05025 | 6.1 | 0.81 -Other | | 0.01759 | | | 0.37 +Pair | 3.5547 | 3.689 | 3.8706 | 5.9 | 78.86 +Bond | 0.14554 | 0.15424 | 0.1658 | 2.0 | 3.30 +Neigh | 0.19598 | 0.19599 | 0.19599 | 0.0 | 4.19 +Comm | 0.39992 | 0.57068 | 0.7172 | 14.9 | 12.20 +Output | 0.00034507 | 0.00063055 | 0.0014842 | 0.0 | 0.01 +Modify | 0.036995 | 0.043513 | 0.048096 | 2.0 | 0.93 +Other | | 0.02411 | | | 0.52 Nlocal: 968.000 ave 979 max 948 min Histogram: 1 0 0 0 0 0 0 1 1 1 diff --git a/examples/template/log.22Oct20.tmpl-restart-mix.g++.1 b/examples/template/log.22Oct20.tmpl-restart-mix.g++.1 new file mode 100644 index 0000000000..3c28834098 --- /dev/null +++ b/examples/template/log.22Oct20.tmpl-restart-mix.g++.1 @@ -0,0 +1,102 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 3: continuing from restart file + +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +read_restart template-mix.restart +Reading restart file ... + restart file = 22 Oct 2020, LAMMPS = 22 Oct 2020 +WARNING: Restart file used different # of processors: 4 vs. 1 (src/read_restart.cpp:697) + restoring atom style template from restart + orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 1 by 1 MPI processor grid + restoring pair style lj/cut from restart + restoring bond style harmonic from restart + restoring angle style harmonic from restart + restoring dihedral style harmonic from restart + 3872 atoms + 3072 template bonds + 3072 template angles + 3072 template dihedrals + read_restart CPU = 0.002 seconds + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 +All restart file global fix info was re-assigned +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.879 | 6.879 | 6.879 Mbytes +Step Temp E_pair E_mol TotEng Press + 2500 297.79426 -4928.7403 1686.5107 193.93377 11481.089 + 2600 303.69861 -4872.1658 1620.5986 252.72467 8824.1501 + 2700 304.64827 -4885.5903 1747.1956 376.85504 11560.748 + 2800 298.79617 -4851.2752 1644.5913 241.04014 9198.1133 + 2900 302.323 -4949.4247 1661.0637 200.05824 10788.039 + 3000 302.8192 -4983.7441 1617.1412 127.5418 9606.2027 + 3100 305.27495 -4999.5335 1589.7081 112.65547 9258.8096 + 3200 294.9932 -4960.8253 1650.5396 93.556955 11103.25 + 3300 299.8705 -4896.6757 1711.6029 275.0477 8404.2758 + 3400 308.43113 -5035.583 1732.7837 256.09989 11520.651 + 3500 302.54 -4887.2016 1770.4336 374.15506 8359.8351 + 3600 294.00064 -5011.409 1768.0298 149.01058 11257.53 + 3700 303.26654 -4942.0636 1690.4493 247.69209 8749.4281 + 3800 294.7064 -5009.5839 1638.6276 29.577045 10460.396 + 3900 300.34826 -5011.778 1699.4384 153.29355 9558.3891 + 4000 298.76709 -5014.8089 1613.1902 45.769836 9254.1067 + 4100 297.77294 -4978.3228 1736.8967 194.49122 10810.757 + 4200 302.14768 -5049.4356 1713.0187 149.97929 8258.5093 + 4300 295.1467 -5094.2287 1757.8215 69.206733 11022.023 + 4400 305.24677 -4967.1951 1762.3252 317.28577 8423.2256 + 4500 305.53119 -5047.7285 1775.2795 252.98852 11178.338 +Loop time of 15.3536 on 1 procs for 2000 steps with 3872 atoms + +Performance: 11.255 ns/day, 2.132 hours/ns, 130.263 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 | 13.88 | 13.88 | 13.88 | 0.0 | 90.40 +Bond | 0.58065 | 0.58065 | 0.58065 | 0.0 | 3.78 +Neigh | 0.69518 | 0.69518 | 0.69518 | 0.0 | 4.53 +Comm | 0.0826 | 0.0826 | 0.0826 | 0.0 | 0.54 +Output | 0.00053438 | 0.00053438 | 0.00053438 | 0.0 | 0.00 +Modify | 0.07779 | 0.07779 | 0.07779 | 0.0 | 0.51 +Other | | 0.03687 | | | 0.24 + +Nlocal: 3872.00 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11670.0 ave 11670 max 11670 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 770032.0 ave 770032 max 770032 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 770032 +Ave neighs/atom = 198.87190 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 35 +Dangerous builds = 0 +Total wall time: 0:00:15 diff --git a/examples/template/log.22Oct20.tmpl-restart-mix.g++.4 b/examples/template/log.22Oct20.tmpl-restart-mix.g++.4 new file mode 100644 index 0000000000..078e7562dc --- /dev/null +++ b/examples/template/log.22Oct20.tmpl-restart-mix.g++.4 @@ -0,0 +1,101 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 3: continuing from restart file + +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +read_restart template-mix.restart +Reading restart file ... + restart file = 22 Oct 2020, LAMMPS = 22 Oct 2020 + restoring atom style template from restart + orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 2 by 2 MPI processor grid + restoring pair style lj/cut from restart + restoring bond style harmonic from restart + restoring angle style harmonic from restart + restoring dihedral style harmonic from restart + 3872 atoms + 3072 template bonds + 3072 template angles + 3072 template dihedrals + read_restart CPU = 0.006 seconds + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 +All restart file global fix info was re-assigned +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.193 | 4.289 | 4.575 Mbytes +Step Temp E_pair E_mol TotEng Press + 2500 297.79426 -4928.7403 1686.5107 193.93377 11481.089 + 2600 303.6986 -4872.1658 1620.5986 252.72458 8824.1501 + 2700 296.80713 -4884.3012 1753.5243 293.99628 11523.482 + 2800 298.88856 -4849.1995 1639.5709 239.1615 9214.1261 + 2900 297.12578 -4949.9958 1657.7582 136.2123 10727.69 + 3000 298.19234 -4984.9797 1618.0356 73.812582 9576.9074 + 3100 301.54182 -4999.9775 1588.997 68.424766 9225.9502 + 3200 294.07259 -4962.8351 1646.3012 76.686125 11080.923 + 3300 303.55697 -4900.0696 1721.4077 323.99573 8433.7992 + 3400 297.80636 -5036.3758 1735.0734 135.00054 11440.101 + 3500 303.96121 -4882.4297 1757.4268 382.31908 8497.7685 + 3600 298.21153 -5006.6599 1759.9584 194.27658 11184.938 + 3700 300.77921 -4941.495 1688.3988 217.50964 8820.5666 + 3800 294.33206 -5011.7746 1653.7511 38.190478 10418.208 + 3900 304.38175 -5004.4071 1719.9139 227.68132 9632.0557 + 4000 302.44152 -5029.0544 1610.1577 70.889929 9237.6379 + 4100 298.82638 -4971.4109 1755.8272 232.48883 10814.056 + 4200 297.77273 -5040.0028 1718.5112 114.42322 8287.605 + 4300 300.50984 -5082.4128 1742.354 127.43881 11003.298 + 4400 310.02885 -4971.4191 1749.1209 355.03646 8502.7004 + 4500 302.62639 -5033.3284 1753.488 212.07956 11150.514 +Loop time of 4.39645 on 4 procs for 2000 steps with 3872 atoms + +Performance: 39.304 ns/day, 0.611 hours/ns, 454.913 timesteps/s +98.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.6185 | 3.6709 | 3.7028 | 1.7 | 83.50 +Bond | 0.14772 | 0.15338 | 0.1621 | 1.5 | 3.49 +Neigh | 0.17739 | 0.17747 | 0.17756 | 0.0 | 4.04 +Comm | 0.29637 | 0.33265 | 0.39131 | 6.7 | 7.57 +Output | 0.00034028 | 0.0006627 | 0.0016284 | 0.0 | 0.02 +Modify | 0.039076 | 0.041988 | 0.043469 | 0.9 | 0.96 +Other | | 0.01937 | | | 0.44 + +Nlocal: 968.000 ave 977 max 956 min +Histogram: 1 0 0 1 0 0 0 0 0 2 +Nghost: 6322.75 ave 6345 max 6308 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Neighs: 192555.0 ave 195249 max 188636 min +Histogram: 1 0 0 0 0 1 0 0 1 1 + +Total # of neighbors = 770221 +Ave neighs/atom = 198.92071 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 34 +Dangerous builds = 0 +Total wall time: 0:00:04 diff --git a/examples/template/molecular-mix.data b/examples/template/molecular-mix.data index a921b8eae6..cd8489b021 100644 --- a/examples/template/molecular-mix.data +++ b/examples/template/molecular-mix.data @@ -37,16975 +37,16975 @@ Dihedral Coeffs # harmonic Atoms # molecular -55 10 1 -18.98400695457157 -18.638969144711503 -22.920028639619012 0 0 0 -56 10 1 -18.262920740738533 -19.548271272092467 -23.99131643471929 0 0 0 -60 10 1 -18.313358055760773 -18.79942297686565 -21.5058252452113 0 0 0 -392 66 1 -21.403012128598444 -23.121194231772645 -17.781177516657333 0 0 0 -393 66 1 -20.177244494819078 -23.99584719444739 -18.01620825763962 0 0 0 -433 73 1 -22.203003325016233 -17.78740436649689 -18.913196855363402 0 0 0 -434 73 1 -21.94798262266422 -18.905063086049932 -17.910315841571396 0 0 0 -438 73 1 -22.777776956240857 -18.397317774400268 -20.20397447631937 0 0 0 -441 74 1 -18.9139515938291 -20.592606416608113 -17.279017672890607 0 0 0 -442 74 1 -18.312241476734506 -19.26242675760489 -16.96487033899616 0 0 0 -3521 0 2 -20.886764962262717 -21.38211950081712 -21.205451342695735 0 0 0 -437 73 1 23.849049542932576 -18.959356605532093 -19.95150772307923 -1 0 0 -8 2 1 -16.898740510882398 -22.995672683294583 -22.732534796058776 0 0 0 -385 65 1 -23.641234507176105 22.037598817174775 -20.100028152759943 0 -1 0 -391 66 1 -21.73508384165754 -22.93772160615499 -16.318383766634124 0 0 0 -440 74 1 -17.978385348312496 -21.65912127215958 -16.75192168328277 0 0 0 -53 9 1 -23.56360206979641 -16.62164944640851 22.74990600796778 0 0 -1 -58 10 1 -16.10961617074068 -19.36378265949451 -22.783677275017485 0 0 0 -59 10 1 -16.756914215734707 -18.64545531501196 -21.615101500250088 0 0 0 -7 2 1 -15.67266873797508 -22.917716122302544 -21.794015612936388 0 0 0 -12 2 1 -16.097569037477125 -22.771655089656768 -20.32512222941583 0 0 0 -445 75 1 -14.209075384989118 -18.383283762655957 -16.19676592406114 0 0 0 -446 75 1 -13.387994709318681 -19.560436685828122 -16.780475460910875 0 0 0 -447 75 1 -13.76415423688936 -19.833145771679778 -18.24079991508694 0 0 0 -448 75 1 -13.644251518802193 -18.610032670177365 -19.05444750209888 0 0 0 -449 75 1 -14.51155417276723 -17.476038402102155 -18.52228909991177 0 0 0 -450 75 1 -14.097901636872166 -17.11713878850018 -17.09014341606381 0 0 0 -3122 0 2 -12.291820867656803 -21.62410966230451 -21.330657118865172 0 0 0 -3575 0 2 -9.660070738452411 -19.35905785326857 -17.680732741962878 0 0 0 -65 11 1 -13.081314363024251 -17.759067968638632 -22.471557275516133 0 0 0 -71 12 1 -9.593857309169376 -17.408282843800997 -20.806659337955395 0 0 0 -70 12 1 -10.230385151683405 -18.74982040177493 -21.09542909759564 0 0 0 -397 67 1 -14.789780935095731 23.82220256927614 -16.968757922757447 0 -1 0 -402 67 1 -14.119789340175553 -23.28307873581945 -15.93571520254644 0 0 0 -67 12 1 -7.717150021109445 -18.19641521036734 -22.203594036489438 0 0 0 -72 12 1 -8.679827553962395 -17.056954847766878 -21.969567266409896 0 0 0 -68 12 1 -8.352523612640448 -19.533253621947345 -22.416148437274824 0 0 0 -69 12 1 -9.224323527611041 -19.870546355582118 -21.27987169048594 0 0 0 -451 76 1 -5.983943625106643 -17.71305951700439 -16.546428745785676 0 0 0 -452 76 1 -5.590068313910875 -19.066076832868966 -16.020650468339674 0 0 0 -453 76 1 -4.063063837943737 -19.208747061681095 -15.96612465507778 0 0 0 -455 76 1 -3.8351521756276483 -16.75543576104682 -15.60647348367369 0 0 0 -456 76 1 -5.323731484390816 -16.658243856410962 -15.619504880146694 0 0 0 -3264 0 2 -5.888201516509317 -20.81166639098311 -19.474808324695044 0 0 0 -3368 0 2 -1.9638450617528753 -20.553765245048638 -18.37270386069029 0 0 0 -3422 0 2 -4.091444827091224 -17.67607753105557 -20.08506134739144 0 0 0 -3529 0 2 -4.48400435219313 -20.296833395445738 -22.829293588324028 0 0 1 -20 4 1 -7.450055933316036 -23.143603339960887 23.332650748903227 0 0 -1 -21 4 1 -6.548574791748981 -23.116603291915318 -23.471243535865895 0 0 0 -29 5 1 -2.5613054309986727 -23.79061041433398 -20.32751539973284 0 0 0 -76 13 1 -0.7911667917844999 -17.904062098239013 -23.588099743667776 0 0 0 -28 5 1 -2.174665247023788 -22.695253111368267 -21.353639833392606 0 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