diff --git a/doc/src/pair_airebo.txt b/doc/src/pair_airebo.txt index 3708fb287d..4956ba7575 100644 --- a/doc/src/pair_airebo.txt +++ b/doc/src/pair_airebo.txt @@ -36,7 +36,7 @@ pair_style airebo/morse 3.0 pair_coeff * * ../potentials/CH.airebo-m H C :pre pair_style rebo -pair_coeff * * ../potentials/CH.airebo H C :pre +pair_coeff * * ../potentials/CH.rebo H C :pre [Description:] @@ -57,7 +57,8 @@ The {rebo} pair style computes the Reactive Empirical Bond Order (REBO) Potential of "(Brenner)"_#Brenner. Note that this is the so-called 2nd generation REBO from 2002, not the original REBO from 1990. As discussed below, 2nd generation REBO is closely related to the -initial AIREBO; it is just a subset of the potential energy terms. +initial AIREBO; it is just a subset of the potential energy terms +with a few slightly different parameters The AIREBO potential consists of three terms: @@ -113,12 +114,12 @@ various dihedral angle preferences in hydrocarbon configurations. :line Only a single pair_coeff command is used with the {airebo}, {airebo} -or {rebo} style which specifies an AIREBO or AIREBO-M potential file -with parameters for C and H. Note that the {rebo} style in LAMMPS -uses the same AIREBO-formatted potential file. These are mapped to -LAMMPS atom types by specifying N additional arguments after the -filename in the pair_coeff command, where N is the number of LAMMPS -atom types: +or {rebo} style which specifies an AIREBO, REBO, or AIREBO-M potential +file with parameters for C and H. Note that as of LAMMPS version +15 May 2019 the {rebo} style in LAMMPS uses its own potential +file (CH.rebo). These are mapped to LAMMPS atom types by specifying +N additional arguments after the filename in the pair_coeff command, +where N is the number of LAMMPS atom types: filename N element names = mapping of AIREBO elements to atom types :ul diff --git a/examples/USER/misc/kolmogorov_crespi_z/CH.airebo b/examples/USER/misc/kolmogorov_crespi_z/CH.airebo deleted file mode 120000 index e43e44c133..0000000000 --- a/examples/USER/misc/kolmogorov_crespi_z/CH.airebo +++ /dev/null @@ -1 +0,0 @@ -../../../../potentials/CH.airebo \ No newline at end of file diff --git a/examples/USER/misc/kolmogorov_crespi_z/CH.rebo b/examples/USER/misc/kolmogorov_crespi_z/CH.rebo new file mode 120000 index 0000000000..c5a6a40100 --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_z/CH.rebo @@ -0,0 +1 @@ +../../../../potentials/CH.rebo \ No newline at end of file diff --git a/examples/USER/misc/kolmogorov_crespi_z/in.bilayer-graphene b/examples/USER/misc/kolmogorov_crespi_z/in.bilayer-graphene index 3d63fc09ed..b019b3e5bb 100644 --- a/examples/USER/misc/kolmogorov_crespi_z/in.bilayer-graphene +++ b/examples/USER/misc/kolmogorov_crespi_z/in.bilayer-graphene @@ -22,7 +22,7 @@ group adsorbant type 2 ######################## Potential defition ######################## pair_style hybrid/overlay rebo kolmogorov/crespi/z 14.0 #################################################################### -pair_coeff * * rebo CH.airebo C C # chemical +pair_coeff * * rebo CH.rebo C C # chemical pair_coeff 1 2 kolmogorov/crespi/z CC.KC C C # long-range #################################################################### diff --git a/examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.bilayer-graphene.g++.1 b/examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.bilayer-graphene.g++.1 deleted file mode 100644 index 3ba8bfd5df..0000000000 --- a/examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.bilayer-graphene.g++.1 +++ /dev/null @@ -1,208 +0,0 @@ -LAMMPS (8 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# Initialization -units metal -boundary p p p -atom_style atomic -processors * * 1 # domain decomposition over x and y - -# System and atom definition -# we use 2 atom types so that inter- and intra-layer -# interactions can be specified separately -read_data data.bilayer-graphene # read lammps data file - orthogonal box = (0 0 -20) to (17.04 19.6761 40) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 256 atoms -mass 1 12.0107 # carbon mass (g/mole) | membrane -mass 2 12.0107 # carbon mass (g/mole) | adsorbate -# Neighbor update settings -neighbor 2.0 bin -neigh_modify every 1 -neigh_modify delay 0 -neigh_modify check yes -# Separate atom groups -group membrane type 1 -128 atoms in group membrane -group adsorbant type 2 -128 atoms in group adsorbant - -######################## Potential defition ######################## -pair_style hybrid/overlay rebo kolmogorov/crespi/z 14.0 -#################################################################### -pair_coeff * * rebo CH.airebo C C # chemical -Reading potential file CH.airebo with DATE: 2011-10-25 -pair_coeff 1 2 kolmogorov/crespi/z CC.KC C C # long-range -#################################################################### - -#### Simulation settings #### -timestep 0.0001 -velocity all create 300.0 12345 -fix thermostat all nve -compute COM1 membrane com -compute COM2 adsorbant com -############################ - -# Output -#dump 1 all xyz 100 trajec.xyz -#dump_modify 1 format line "%s %12.6f %12.6f %12.6f" element "C" "C" -thermo 10 -thermo_style custom step time etotal pe temp c_COM1[3] c_COM2[3] # spcpu -thermo_modify line one format float %14.8f - -###### Run molecular dynamics ###### -run 1000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 16 - ghost atom cutoff = 16 - binsize = 8, bins = 3 3 8 - 3 neighbor lists, perpetual/occasional/extra = 3 0 0 - (1) pair rebo, perpetual - attributes: full, newton on, ghost - pair build: full/bin/ghost - stencil: full/ghost/bin/3d - bin: standard - (2) pair kolmogorov/crespi/z, perpetual, skip from (3) - attributes: half, newton on - pair build: skip - stencil: none - bin: none - (3) neighbor class addition, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.998 | 4.998 | 4.998 Mbytes -Step Time TotEng PotEng Temp c_COM1[3] c_COM2[3] - 0 0.00000000 -1888.67041214 -1898.55881323 300.00000000 0.00000000 3.30000000 - 10 0.00100000 -1888.67037221 -1898.21029897 289.42778520 -0.00020126 3.30020126 - 20 0.00200000 -1888.67021541 -1897.22943612 259.67456089 -0.00041357 3.30041357 - 30 0.00300000 -1888.66999308 -1895.86681311 218.34126559 -0.00063673 3.30063673 - 40 0.00400000 -1888.66978354 -1894.47163830 176.02000692 -0.00087055 3.30087055 - 50 0.00500000 -1888.66966068 -1893.37123377 142.63902862 -0.00111486 3.30111486 - 60 0.00600000 -1888.66966132 -1892.75822749 124.04127205 -0.00136952 3.30136952 - 70 0.00700000 -1888.66976974 -1892.63445751 120.28297808 -0.00163441 3.30163441 - 80 0.00800000 -1888.66992867 -1892.83467462 126.35245792 -0.00190946 3.30190946 - 90 0.00900000 -1888.67006868 -1893.11387069 134.81862145 -0.00219458 3.30219458 - 100 0.01000000 -1888.67013621 -1893.25481851 139.09272853 -0.00248973 3.30248973 - 110 0.01100000 -1888.67011201 -1893.15155790 135.96068294 -0.00279489 3.30279489 - 120 0.01200000 -1888.67001496 -1892.84002960 126.51230266 -0.00311004 3.30311004 - 130 0.01300000 -1888.66988997 -1892.47004238 115.29120968 -0.00343519 3.30343519 - 140 0.01400000 -1888.66979230 -1892.23503116 108.16426723 -0.00377038 3.30377038 - 150 0.01500000 -1888.66976478 -1892.28630583 109.72070257 -0.00411562 3.30411562 - 160 0.01600000 -1888.66982054 -1892.66640611 121.25071190 -0.00447099 3.30447099 - 170 0.01700000 -1888.66993790 -1893.28862637 140.12442721 -0.00483654 3.30483654 - 180 0.01800000 -1888.67007017 -1893.97029258 160.80119589 -0.00521235 3.30521235 - 190 0.01900000 -1888.67016712 -1894.50458787 177.00801243 -0.00559851 3.30559851 - 200 0.02000000 -1888.67019459 -1894.73890106 184.11590729 -0.00599512 3.30599512 - 210 0.02100000 -1888.67014420 -1894.62906014 180.78501932 -0.00640230 3.30640230 - 220 0.02200000 -1888.67003680 -1894.25249103 169.36370738 -0.00682016 3.30682016 - 230 0.02300000 -1888.66991386 -1893.77601613 154.91186767 -0.00724883 3.30724883 - 240 0.02400000 -1888.66982525 -1893.38995084 143.20188490 -0.00768845 3.30768845 - 250 0.02500000 -1888.66980630 -1893.23138936 138.39193056 -0.00813913 3.30813913 - 260 0.02600000 -1888.66986130 -1893.32993923 141.38012476 -0.00860097 3.30860097 - 270 0.02700000 -1888.66996305 -1893.60070606 149.59171763 -0.00907408 3.30907408 - 280 0.02800000 -1888.67006686 -1893.88587226 158.24010433 -0.00955849 3.30955849 - 290 0.02900000 -1888.67012981 -1894.02402669 162.42960292 -0.01005424 3.31005424 - 300 0.03000000 -1888.67012722 -1893.91715234 159.18726627 -0.01056129 3.31056129 - 310 0.03100000 -1888.67005731 -1893.57037242 148.66857852 -0.01107957 3.31107957 - 320 0.03200000 -1888.66994573 -1893.09358619 134.20694883 -0.01160898 3.31160898 - 330 0.03300000 -1888.66983589 -1892.66132663 121.09614207 -0.01214935 3.31214935 - 340 0.03400000 -1888.66977410 -1892.44446345 114.51869676 -0.01270046 3.31270046 - 350 0.03500000 -1888.66978826 -1892.53901235 117.38674604 -0.01326207 3.31326207 - 360 0.03600000 -1888.66987439 -1892.92337288 129.04508371 -0.01383390 3.31383390 - 370 0.03700000 -1888.66999800 -1893.46445570 145.45701555 -0.01441561 3.31441561 - 380 0.03800000 -1888.67010960 -1893.97065516 160.81100020 -0.01500688 3.31500688 - 390 0.03900000 -1888.67016540 -1894.26835818 169.84119247 -0.01560734 3.31560734 - 400 0.04000000 -1888.67014667 -1894.26967975 169.88185546 -0.01621664 3.31621664 - 410 0.04100000 -1888.67006166 -1894.00321069 161.80014280 -0.01683442 3.31683442 - 420 0.04200000 -1888.66994367 -1893.60086324 149.59707418 -0.01746033 3.31746033 - 430 0.04300000 -1888.66984058 -1893.24559841 138.82197275 -0.01809405 3.31809405 - 440 0.04400000 -1888.66979399 -1893.09727874 134.32357877 -0.01873527 3.31873527 - 450 0.04500000 -1888.66982139 -1893.22837442 138.30000378 -0.01938373 3.31938373 - 460 0.04600000 -1888.66990972 -1893.59670383 149.47191354 -0.02003918 3.32003918 - 470 0.04700000 -1888.67002173 -1894.06542598 163.68887743 -0.02070143 3.32070143 - 480 0.04800000 -1888.67011389 -1894.46010842 175.66018439 -0.02137030 3.32137030 - 490 0.04900000 -1888.67015175 -1894.63688098 181.02206322 -0.02204565 3.32204565 - 500 0.05000000 -1888.67012158 -1894.53632221 177.97216882 -0.02272740 3.32272740 - 510 0.05100000 -1888.67003762 -1894.20444731 167.90610436 -0.02341547 3.32341547 - 520 0.05200000 -1888.66993151 -1893.77231066 154.79891353 -0.02410981 3.32410981 - 530 0.05300000 -1888.66984505 -1893.40525927 143.66572038 -0.02481040 3.32481040 - 540 0.05400000 -1888.66981408 -1893.23762083 138.58074854 -0.02551724 3.32551724 - 550 0.05500000 -1888.66985005 -1893.31793594 141.01630317 -0.02623032 3.32623032 - 560 0.05600000 -1888.66993737 -1893.59069013 149.28862751 -0.02694963 3.32694963 - 570 0.05700000 -1888.67003852 -1893.92089571 159.30352588 -0.02767517 3.32767517 - 580 0.05800000 -1888.67011322 -1894.15124753 166.28980524 -0.02840691 3.32840691 - 590 0.05900000 -1888.67013192 -1894.16548041 166.72104345 -0.02914478 3.32914478 - 600 0.06000000 -1888.67008713 -1893.93443318 159.71275856 -0.02988871 3.32988871 - 610 0.06100000 -1888.66999438 -1893.52841656 147.39760646 -0.03063856 3.33063856 - 620 0.06200000 -1888.66988809 -1893.09235021 134.17119963 -0.03139416 3.33139416 - 630 0.06300000 -1888.66980996 -1892.79172016 125.05288240 -0.03215531 3.33215531 - 640 0.06400000 -1888.66979261 -1892.74755390 123.71346730 -0.03292176 3.33292176 - 650 0.06500000 -1888.66984332 -1892.98665459 130.96590324 -0.03369323 3.33369323 - 660 0.06600000 -1888.66994245 -1893.42999868 144.41332389 -0.03446937 3.33446937 - 670 0.06700000 -1888.67005233 -1893.92310681 159.37018806 -0.03524986 3.33524986 - 680 0.06800000 -1888.67013309 -1894.29451581 170.63575808 -0.03603430 3.33603430 - 690 0.06900000 -1888.67015452 -1894.41878117 174.40514192 -0.03682229 3.33682229 - 700 0.07000000 -1888.67010897 -1894.26288036 169.67671530 -0.03761343 3.33761343 - 710 0.07100000 -1888.67001367 -1893.89812904 158.61357114 -0.03840729 3.33840729 - 720 0.07200000 -1888.66990378 -1893.47348746 145.73388454 -0.03920344 3.33920344 - 730 0.07300000 -1888.66982212 -1893.15984839 136.22099960 -0.04000148 3.34000148 - 740 0.07400000 -1888.66980109 -1893.08373746 133.91254029 -0.04080098 3.34080098 - 750 0.07500000 -1888.66984794 -1893.27755511 139.79127024 -0.04160156 3.34160156 - 760 0.07600000 -1888.66994215 -1893.66837365 151.64528967 -0.04240282 3.34240282 - 770 0.07700000 -1888.67004554 -1894.10941206 165.02263027 -0.04320441 3.34320441 - 780 0.07800000 -1888.67011702 -1894.43947545 175.03411436 -0.04400599 3.34400599 - 790 0.07900000 -1888.67013297 -1894.54590471 178.26254255 -0.04480726 3.34480726 - 800 0.08000000 -1888.67008751 -1894.40384142 173.95392406 -0.04560792 3.34560792 - 810 0.08100000 -1888.66999923 -1894.08389003 164.24973321 -0.04640773 3.34640773 - 820 0.08200000 -1888.66990447 -1893.72313979 153.30795965 -0.04720647 3.34720647 - 830 0.08300000 -1888.66984367 -1893.46839190 145.58111626 -0.04800393 3.34800393 - 840 0.08400000 -1888.66984156 -1893.41412536 143.93481093 -0.04879995 3.34879995 - 850 0.08500000 -1888.66989670 -1893.56426154 148.48805553 -0.04959439 3.34959439 - 860 0.08600000 -1888.66998222 -1893.83463719 156.68827294 -0.05038713 3.35038713 - 870 0.08700000 -1888.67006171 -1894.09325045 164.53181920 -0.05117805 3.35117805 - 880 0.08800000 -1888.67010273 -1894.21712661 168.28880100 -0.05196706 3.35196706 - 890 0.08900000 -1888.67008993 -1894.14263950 166.02935656 -0.05275408 3.35275408 - 900 0.09000000 -1888.67002891 -1893.89014571 158.37090587 -0.05353904 3.35353904 - 910 0.09100000 -1888.66994326 -1893.55535709 148.21649469 -0.05432186 3.35432186 - 920 0.09200000 -1888.66986526 -1893.27257949 139.63979178 -0.05510247 3.35510247 - 930 0.09300000 -1888.66982730 -1893.16330891 136.32582949 -0.05588078 3.35588078 - 940 0.09400000 -1888.66984631 -1893.28643285 140.06065785 -0.05665670 3.35665670 - 950 0.09500000 -1888.66991503 -1893.61245342 149.94957268 -0.05743015 3.35743015 - 960 0.09600000 -1888.67000691 -1894.03423922 162.74316516 -0.05820101 3.35820101 - 970 0.09700000 -1888.67008649 -1894.40848025 174.09469037 -0.05896915 3.35896915 - 980 0.09800000 -1888.67012436 -1894.61056767 180.22458605 -0.05973444 3.35973444 - 990 0.09900000 -1888.67010608 -1894.58107659 179.33042338 -0.06049672 3.36049672 - 1000 0.10000000 -1888.67003981 -1894.34773305 172.25312330 -0.06125581 3.36125581 -Loop time of 3.90147 on 1 procs for 1000 steps with 256 atoms - -Performance: 2.215 ns/day, 10.837 hours/ns, 256.314 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 | 3.8786 | 3.8786 | 3.8786 | 0.0 | 99.41 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.010816 | 0.010816 | 0.010816 | 0.0 | 0.28 -Output | 0.002461 | 0.002461 | 0.002461 | 0.0 | 0.06 -Modify | 0.0051703 | 0.0051703 | 0.0051703 | 0.0 | 0.13 -Other | | 0.004447 | | | 0.11 - -Nlocal: 256 ave 256 max 256 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1721 ave 1721 max 1721 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 37312 ave 37312 max 37312 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 94592 ave 94592 max 94592 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 94592 -Ave neighs/atom = 369.5 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:03 diff --git a/examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.bilayer-graphene.g++.4 b/examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.bilayer-graphene.g++.4 deleted file mode 100644 index b2dd551654..0000000000 --- a/examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.bilayer-graphene.g++.4 +++ /dev/null @@ -1,208 +0,0 @@ -LAMMPS (8 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# Initialization -units metal -boundary p p p -atom_style atomic -processors * * 1 # domain decomposition over x and y - -# System and atom definition -# we use 2 atom types so that inter- and intra-layer -# interactions can be specified separately -read_data data.bilayer-graphene # read lammps data file - orthogonal box = (0 0 -20) to (17.04 19.6761 40) - 2 by 2 by 1 MPI processor grid - reading atoms ... - 256 atoms -mass 1 12.0107 # carbon mass (g/mole) | membrane -mass 2 12.0107 # carbon mass (g/mole) | adsorbate -# Neighbor update settings -neighbor 2.0 bin -neigh_modify every 1 -neigh_modify delay 0 -neigh_modify check yes -# Separate atom groups -group membrane type 1 -128 atoms in group membrane -group adsorbant type 2 -128 atoms in group adsorbant - -######################## Potential defition ######################## -pair_style hybrid/overlay rebo kolmogorov/crespi/z 14.0 -#################################################################### -pair_coeff * * rebo CH.airebo C C # chemical -Reading potential file CH.airebo with DATE: 2011-10-25 -pair_coeff 1 2 kolmogorov/crespi/z CC.KC C C # long-range -#################################################################### - -#### Simulation settings #### -timestep 0.0001 -velocity all create 300.0 12345 -fix thermostat all nve -compute COM1 membrane com -compute COM2 adsorbant com -############################ - -# Output -#dump 1 all xyz 100 trajec.xyz -#dump_modify 1 format line "%s %12.6f %12.6f %12.6f" element "C" "C" -thermo 10 -thermo_style custom step time etotal pe temp c_COM1[3] c_COM2[3] # spcpu -thermo_modify line one format float %14.8f - -###### Run molecular dynamics ###### -run 1000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 16 - ghost atom cutoff = 16 - binsize = 8, bins = 3 3 8 - 3 neighbor lists, perpetual/occasional/extra = 3 0 0 - (1) pair rebo, perpetual - attributes: full, newton on, ghost - pair build: full/bin/ghost - stencil: full/ghost/bin/3d - bin: standard - (2) pair kolmogorov/crespi/z, perpetual, skip from (3) - attributes: half, newton on - pair build: skip - stencil: none - bin: none - (3) neighbor class addition, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes -Step Time TotEng PotEng Temp c_COM1[3] c_COM2[3] - 0 0.00000000 -1888.67041214 -1898.55881323 300.00000000 0.00000000 3.30000000 - 10 0.00100000 -1888.67037221 -1898.21029897 289.42778520 -0.00020126 3.30020126 - 20 0.00200000 -1888.67021541 -1897.22943612 259.67456089 -0.00041357 3.30041357 - 30 0.00300000 -1888.66999308 -1895.86681311 218.34126559 -0.00063673 3.30063673 - 40 0.00400000 -1888.66978354 -1894.47163830 176.02000692 -0.00087055 3.30087055 - 50 0.00500000 -1888.66966068 -1893.37123377 142.63902862 -0.00111486 3.30111486 - 60 0.00600000 -1888.66966132 -1892.75822749 124.04127205 -0.00136952 3.30136952 - 70 0.00700000 -1888.66976974 -1892.63445751 120.28297808 -0.00163441 3.30163441 - 80 0.00800000 -1888.66992867 -1892.83467462 126.35245792 -0.00190946 3.30190946 - 90 0.00900000 -1888.67006868 -1893.11387069 134.81862145 -0.00219458 3.30219458 - 100 0.01000000 -1888.67013621 -1893.25481851 139.09272853 -0.00248973 3.30248973 - 110 0.01100000 -1888.67011201 -1893.15155790 135.96068294 -0.00279489 3.30279489 - 120 0.01200000 -1888.67001496 -1892.84002960 126.51230266 -0.00311004 3.30311004 - 130 0.01300000 -1888.66988997 -1892.47004238 115.29120968 -0.00343519 3.30343519 - 140 0.01400000 -1888.66979230 -1892.23503116 108.16426723 -0.00377038 3.30377038 - 150 0.01500000 -1888.66976478 -1892.28630583 109.72070257 -0.00411562 3.30411562 - 160 0.01600000 -1888.66982054 -1892.66640611 121.25071190 -0.00447099 3.30447099 - 170 0.01700000 -1888.66993790 -1893.28862637 140.12442721 -0.00483654 3.30483654 - 180 0.01800000 -1888.67007017 -1893.97029258 160.80119589 -0.00521235 3.30521235 - 190 0.01900000 -1888.67016712 -1894.50458787 177.00801243 -0.00559851 3.30559851 - 200 0.02000000 -1888.67019459 -1894.73890106 184.11590729 -0.00599512 3.30599512 - 210 0.02100000 -1888.67014420 -1894.62906014 180.78501932 -0.00640230 3.30640230 - 220 0.02200000 -1888.67003680 -1894.25249103 169.36370738 -0.00682016 3.30682016 - 230 0.02300000 -1888.66991386 -1893.77601613 154.91186767 -0.00724883 3.30724883 - 240 0.02400000 -1888.66982525 -1893.38995084 143.20188490 -0.00768845 3.30768845 - 250 0.02500000 -1888.66980630 -1893.23138936 138.39193056 -0.00813913 3.30813913 - 260 0.02600000 -1888.66986130 -1893.32993923 141.38012476 -0.00860097 3.30860097 - 270 0.02700000 -1888.66996305 -1893.60070606 149.59171763 -0.00907408 3.30907408 - 280 0.02800000 -1888.67006686 -1893.88587226 158.24010433 -0.00955849 3.30955849 - 290 0.02900000 -1888.67012981 -1894.02402669 162.42960292 -0.01005424 3.31005424 - 300 0.03000000 -1888.67012722 -1893.91715234 159.18726627 -0.01056129 3.31056129 - 310 0.03100000 -1888.67005731 -1893.57037242 148.66857852 -0.01107957 3.31107957 - 320 0.03200000 -1888.66994573 -1893.09358619 134.20694883 -0.01160898 3.31160898 - 330 0.03300000 -1888.66983589 -1892.66132663 121.09614207 -0.01214935 3.31214935 - 340 0.03400000 -1888.66977410 -1892.44446345 114.51869676 -0.01270046 3.31270046 - 350 0.03500000 -1888.66978826 -1892.53901235 117.38674604 -0.01326207 3.31326207 - 360 0.03600000 -1888.66987439 -1892.92337288 129.04508371 -0.01383390 3.31383390 - 370 0.03700000 -1888.66999800 -1893.46445570 145.45701555 -0.01441561 3.31441561 - 380 0.03800000 -1888.67010960 -1893.97065516 160.81100020 -0.01500688 3.31500688 - 390 0.03900000 -1888.67016540 -1894.26835818 169.84119247 -0.01560734 3.31560734 - 400 0.04000000 -1888.67014667 -1894.26967975 169.88185546 -0.01621664 3.31621664 - 410 0.04100000 -1888.67006166 -1894.00321069 161.80014280 -0.01683442 3.31683442 - 420 0.04200000 -1888.66994367 -1893.60086324 149.59707418 -0.01746033 3.31746033 - 430 0.04300000 -1888.66984058 -1893.24559841 138.82197275 -0.01809405 3.31809405 - 440 0.04400000 -1888.66979399 -1893.09727874 134.32357877 -0.01873527 3.31873527 - 450 0.04500000 -1888.66982139 -1893.22837442 138.30000378 -0.01938373 3.31938373 - 460 0.04600000 -1888.66990972 -1893.59670383 149.47191354 -0.02003918 3.32003918 - 470 0.04700000 -1888.67002173 -1894.06542598 163.68887743 -0.02070143 3.32070143 - 480 0.04800000 -1888.67011389 -1894.46010842 175.66018439 -0.02137030 3.32137030 - 490 0.04900000 -1888.67015175 -1894.63688098 181.02206322 -0.02204565 3.32204565 - 500 0.05000000 -1888.67012158 -1894.53632221 177.97216882 -0.02272740 3.32272740 - 510 0.05100000 -1888.67003762 -1894.20444731 167.90610436 -0.02341547 3.32341547 - 520 0.05200000 -1888.66993151 -1893.77231066 154.79891353 -0.02410981 3.32410981 - 530 0.05300000 -1888.66984505 -1893.40525927 143.66572038 -0.02481040 3.32481040 - 540 0.05400000 -1888.66981408 -1893.23762083 138.58074854 -0.02551724 3.32551724 - 550 0.05500000 -1888.66985005 -1893.31793594 141.01630317 -0.02623032 3.32623032 - 560 0.05600000 -1888.66993737 -1893.59069013 149.28862751 -0.02694963 3.32694963 - 570 0.05700000 -1888.67003852 -1893.92089571 159.30352588 -0.02767517 3.32767517 - 580 0.05800000 -1888.67011322 -1894.15124753 166.28980524 -0.02840691 3.32840691 - 590 0.05900000 -1888.67013192 -1894.16548041 166.72104345 -0.02914478 3.32914478 - 600 0.06000000 -1888.67008713 -1893.93443318 159.71275856 -0.02988871 3.32988871 - 610 0.06100000 -1888.66999438 -1893.52841656 147.39760646 -0.03063856 3.33063856 - 620 0.06200000 -1888.66988809 -1893.09235021 134.17119963 -0.03139416 3.33139416 - 630 0.06300000 -1888.66980996 -1892.79172016 125.05288240 -0.03215531 3.33215531 - 640 0.06400000 -1888.66979261 -1892.74755390 123.71346730 -0.03292176 3.33292176 - 650 0.06500000 -1888.66984332 -1892.98665459 130.96590324 -0.03369323 3.33369323 - 660 0.06600000 -1888.66994245 -1893.42999868 144.41332389 -0.03446937 3.33446937 - 670 0.06700000 -1888.67005233 -1893.92310681 159.37018806 -0.03524986 3.33524986 - 680 0.06800000 -1888.67013309 -1894.29451581 170.63575808 -0.03603430 3.33603430 - 690 0.06900000 -1888.67015452 -1894.41878117 174.40514192 -0.03682229 3.33682229 - 700 0.07000000 -1888.67010897 -1894.26288036 169.67671530 -0.03761343 3.33761343 - 710 0.07100000 -1888.67001367 -1893.89812904 158.61357114 -0.03840729 3.33840729 - 720 0.07200000 -1888.66990378 -1893.47348746 145.73388454 -0.03920344 3.33920344 - 730 0.07300000 -1888.66982212 -1893.15984839 136.22099960 -0.04000148 3.34000148 - 740 0.07400000 -1888.66980109 -1893.08373746 133.91254029 -0.04080098 3.34080098 - 750 0.07500000 -1888.66984794 -1893.27755511 139.79127024 -0.04160156 3.34160156 - 760 0.07600000 -1888.66994215 -1893.66837365 151.64528967 -0.04240282 3.34240282 - 770 0.07700000 -1888.67004554 -1894.10941206 165.02263027 -0.04320441 3.34320441 - 780 0.07800000 -1888.67011702 -1894.43947545 175.03411436 -0.04400599 3.34400599 - 790 0.07900000 -1888.67013297 -1894.54590471 178.26254255 -0.04480726 3.34480726 - 800 0.08000000 -1888.67008751 -1894.40384142 173.95392406 -0.04560792 3.34560792 - 810 0.08100000 -1888.66999923 -1894.08389003 164.24973321 -0.04640773 3.34640773 - 820 0.08200000 -1888.66990447 -1893.72313979 153.30795965 -0.04720647 3.34720647 - 830 0.08300000 -1888.66984367 -1893.46839190 145.58111626 -0.04800393 3.34800393 - 840 0.08400000 -1888.66984156 -1893.41412536 143.93481093 -0.04879995 3.34879995 - 850 0.08500000 -1888.66989670 -1893.56426154 148.48805553 -0.04959439 3.34959439 - 860 0.08600000 -1888.66998222 -1893.83463719 156.68827294 -0.05038713 3.35038713 - 870 0.08700000 -1888.67006171 -1894.09325045 164.53181920 -0.05117805 3.35117805 - 880 0.08800000 -1888.67010273 -1894.21712661 168.28880100 -0.05196706 3.35196706 - 890 0.08900000 -1888.67008993 -1894.14263950 166.02935656 -0.05275408 3.35275408 - 900 0.09000000 -1888.67002891 -1893.89014571 158.37090587 -0.05353904 3.35353904 - 910 0.09100000 -1888.66994326 -1893.55535709 148.21649469 -0.05432186 3.35432186 - 920 0.09200000 -1888.66986526 -1893.27257949 139.63979178 -0.05510247 3.35510247 - 930 0.09300000 -1888.66982730 -1893.16330891 136.32582949 -0.05588078 3.35588078 - 940 0.09400000 -1888.66984631 -1893.28643285 140.06065785 -0.05665670 3.35665670 - 950 0.09500000 -1888.66991503 -1893.61245342 149.94957268 -0.05743015 3.35743015 - 960 0.09600000 -1888.67000691 -1894.03423922 162.74316516 -0.05820101 3.35820101 - 970 0.09700000 -1888.67008649 -1894.40848025 174.09469037 -0.05896915 3.35896915 - 980 0.09800000 -1888.67012436 -1894.61056767 180.22458605 -0.05973444 3.35973444 - 990 0.09900000 -1888.67010608 -1894.58107659 179.33042338 -0.06049672 3.36049672 - 1000 0.10000000 -1888.67003981 -1894.34773305 172.25312330 -0.06125581 3.36125581 -Loop time of 1.32192 on 4 procs for 1000 steps with 256 atoms - -Performance: 6.536 ns/day, 3.672 hours/ns, 756.476 timesteps/s -98.6% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.1157 | 1.172 | 1.2369 | 4.0 | 88.66 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.071678 | 0.13667 | 0.19304 | 11.8 | 10.34 -Output | 0.0029244 | 0.0031272 | 0.0035112 | 0.4 | 0.24 -Modify | 0.0016961 | 0.0017477 | 0.0017846 | 0.1 | 0.13 -Other | | 0.008334 | | | 0.63 - -Nlocal: 64 ave 64 max 64 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 1265 ave 1265 max 1265 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 9328 ave 9328 max 9328 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 23648 ave 23648 max 23648 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 94592 -Ave neighs/atom = 369.5 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:01 diff --git a/examples/USER/misc/kolmogorov_crespi_z/log.30Apr19.bilayer-graphene.g++.1 b/examples/USER/misc/kolmogorov_crespi_z/log.30Apr19.bilayer-graphene.g++.1 new file mode 100644 index 0000000000..5c8616749e --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_z/log.30Apr19.bilayer-graphene.g++.1 @@ -0,0 +1,210 @@ +LAMMPS (30 Apr 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style atomic +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use 2 atom types so that inter- and intra-layer +# interactions can be specified separately +read_data data.bilayer-graphene # read lammps data file + orthogonal box = (0 0 -20) to (17.04 19.6761 40) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 256 atoms + read_data CPU = 0.000291348 secs +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes +# Separate atom groups +group membrane type 1 +128 atoms in group membrane +group adsorbant type 2 +128 atoms in group adsorbant + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo kolmogorov/crespi/z 14.0 +#################################################################### +pair_coeff * * rebo CH.rebo C C # chemical +Reading potential file CH.rebo with DATE: 2018-7-3 +pair_coeff 1 2 kolmogorov/crespi/z CC.KC C C # long-range +#################################################################### + +#### Simulation settings #### +timestep 0.0001 +velocity all create 300.0 12345 +fix thermostat all nve +compute COM1 membrane com +compute COM2 adsorbant com +############################ + +# Output +#dump 1 all xyz 100 trajec.xyz +#dump_modify 1 format line "%s %12.6f %12.6f %12.6f" element "C" "C" +thermo 10 +thermo_style custom step time etotal pe temp c_COM1[3] c_COM2[3] # spcpu +thermo_modify line one format float %14.8f + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 16 + ghost atom cutoff = 16 + binsize = 8, bins = 3 3 8 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair rebo, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (2) pair kolmogorov/crespi/z, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.998 | 4.998 | 4.998 Mbytes +Step Time TotEng PotEng Temp c_COM1[3] c_COM2[3] + 0 0.00000000 -1888.67041233 -1898.55881343 300.00000000 0.00000000 3.30000000 + 10 0.00100000 -1888.67037240 -1898.21029916 289.42778520 -0.00020126 3.30020126 + 20 0.00200000 -1888.67021561 -1897.22943631 259.67456089 -0.00041357 3.30041357 + 30 0.00300000 -1888.66999327 -1895.86681330 218.34126559 -0.00063673 3.30063673 + 40 0.00400000 -1888.66978373 -1894.47163849 176.02000692 -0.00087055 3.30087055 + 50 0.00500000 -1888.66966087 -1893.37123396 142.63902861 -0.00111486 3.30111486 + 60 0.00600000 -1888.66966151 -1892.75822768 124.04127204 -0.00136952 3.30136952 + 70 0.00700000 -1888.66976993 -1892.63445770 120.28297806 -0.00163441 3.30163441 + 80 0.00800000 -1888.66992887 -1892.83467481 126.35245790 -0.00190946 3.30190946 + 90 0.00900000 -1888.67006887 -1893.11387088 134.81862143 -0.00219458 3.30219458 + 100 0.01000000 -1888.67013641 -1893.25481870 139.09272852 -0.00248973 3.30248973 + 110 0.01100000 -1888.67011221 -1893.15155809 135.96068294 -0.00279489 3.30279489 + 120 0.01200000 -1888.67001516 -1892.84002980 126.51230266 -0.00311004 3.30311004 + 130 0.01300000 -1888.66989017 -1892.47004258 115.29120969 -0.00343519 3.30343519 + 140 0.01400000 -1888.66979250 -1892.23503136 108.16426724 -0.00377038 3.30377038 + 150 0.01500000 -1888.66976498 -1892.28630603 109.72070258 -0.00411562 3.30411562 + 160 0.01600000 -1888.66982073 -1892.66640631 121.25071190 -0.00447099 3.30447099 + 170 0.01700000 -1888.66993810 -1893.28862656 140.12442720 -0.00483654 3.30483654 + 180 0.01800000 -1888.67007037 -1893.97029277 160.80119589 -0.00521235 3.30521235 + 190 0.01900000 -1888.67016732 -1894.50458806 177.00801243 -0.00559851 3.30559851 + 200 0.02000000 -1888.67019479 -1894.73890125 184.11590729 -0.00599512 3.30599512 + 210 0.02100000 -1888.67014440 -1894.62906034 180.78501933 -0.00640230 3.30640230 + 220 0.02200000 -1888.67003699 -1894.25249122 169.36370739 -0.00682016 3.30682016 + 230 0.02300000 -1888.66991405 -1893.77601632 154.91186768 -0.00724883 3.30724883 + 240 0.02400000 -1888.66982545 -1893.38995103 143.20188490 -0.00768845 3.30768845 + 250 0.02500000 -1888.66980650 -1893.23138955 138.39193054 -0.00813913 3.30813913 + 260 0.02600000 -1888.66986149 -1893.32993943 141.38012473 -0.00860097 3.30860097 + 270 0.02700000 -1888.66996324 -1893.60070625 149.59171759 -0.00907408 3.30907408 + 280 0.02800000 -1888.67006705 -1893.88587245 158.24010430 -0.00955849 3.30955849 + 290 0.02900000 -1888.67013001 -1894.02402688 162.42960290 -0.01005424 3.31005424 + 300 0.03000000 -1888.67012741 -1893.91715254 159.18726627 -0.01056129 3.31056129 + 310 0.03100000 -1888.67005750 -1893.57037262 148.66857854 -0.01107957 3.31107957 + 320 0.03200000 -1888.66994592 -1893.09358639 134.20694885 -0.01160898 3.31160898 + 330 0.03300000 -1888.66983608 -1892.66132683 121.09614209 -0.01214935 3.31214935 + 340 0.03400000 -1888.66977429 -1892.44446364 114.51869677 -0.01270046 3.31270046 + 350 0.03500000 -1888.66978845 -1892.53901254 117.38674604 -0.01326207 3.31326207 + 360 0.03600000 -1888.66987459 -1892.92337308 129.04508370 -0.01383390 3.31383390 + 370 0.03700000 -1888.66999819 -1893.46445589 145.45701553 -0.01441561 3.31441561 + 380 0.03800000 -1888.67010979 -1893.97065536 160.81100019 -0.01500688 3.31500688 + 390 0.03900000 -1888.67016559 -1894.26835837 169.84119248 -0.01560734 3.31560734 + 400 0.04000000 -1888.67014686 -1894.26967995 169.88185548 -0.01621664 3.31621664 + 410 0.04100000 -1888.67006186 -1894.00321089 161.80014284 -0.01683442 3.31683442 + 420 0.04200000 -1888.66994386 -1893.60086344 149.59707422 -0.01746033 3.31746033 + 430 0.04300000 -1888.66984078 -1893.24559860 138.82197278 -0.01809405 3.31809405 + 440 0.04400000 -1888.66979419 -1893.09727893 134.32357877 -0.01873527 3.31873527 + 450 0.04500000 -1888.66982159 -1893.22837461 138.30000376 -0.01938373 3.31938373 + 460 0.04600000 -1888.66990991 -1893.59670402 149.47191350 -0.02003918 3.32003918 + 470 0.04700000 -1888.67002193 -1894.06542618 163.68887740 -0.02070143 3.32070143 + 480 0.04800000 -1888.67011408 -1894.46010861 175.66018436 -0.02137030 3.32137030 + 490 0.04900000 -1888.67015195 -1894.63688117 181.02206322 -0.02204565 3.32204565 + 500 0.05000000 -1888.67012178 -1894.53632241 177.97216884 -0.02272740 3.32272740 + 510 0.05100000 -1888.67003782 -1894.20444750 167.90610440 -0.02341547 3.32341547 + 520 0.05200000 -1888.66993171 -1893.77231086 154.79891357 -0.02410981 3.32410981 + 530 0.05300000 -1888.66984524 -1893.40525947 143.66572040 -0.02481040 3.32481040 + 540 0.05400000 -1888.66981428 -1893.23762103 138.58074854 -0.02551724 3.32551724 + 550 0.05500000 -1888.66985024 -1893.31793613 141.01630314 -0.02623032 3.32623032 + 560 0.05600000 -1888.66993756 -1893.59069032 149.28862746 -0.02694963 3.32694963 + 570 0.05700000 -1888.67003871 -1893.92089591 159.30352583 -0.02767517 3.32767517 + 580 0.05800000 -1888.67011342 -1894.15124772 166.28980520 -0.02840691 3.32840691 + 590 0.05900000 -1888.67013211 -1894.16548061 166.72104344 -0.02914478 3.32914478 + 600 0.06000000 -1888.67008732 -1893.93443338 159.71275857 -0.02988871 3.32988871 + 610 0.06100000 -1888.66999458 -1893.52841675 147.39760649 -0.03063856 3.33063856 + 620 0.06200000 -1888.66988829 -1893.09235041 134.17119966 -0.03139416 3.33139416 + 630 0.06300000 -1888.66981016 -1892.79172036 125.05288241 -0.03215531 3.33215531 + 640 0.06400000 -1888.66979281 -1892.74755409 123.71346729 -0.03292176 3.33292176 + 650 0.06500000 -1888.66984352 -1892.98665478 130.96590321 -0.03369323 3.33369323 + 660 0.06600000 -1888.66994264 -1893.42999887 144.41332385 -0.03446937 3.33446937 + 670 0.06700000 -1888.67005253 -1893.92310700 159.37018803 -0.03524986 3.33524986 + 680 0.06800000 -1888.67013328 -1894.29451600 170.63575807 -0.03603430 3.33603430 + 690 0.06900000 -1888.67015472 -1894.41878137 174.40514195 -0.03682229 3.33682229 + 700 0.07000000 -1888.67010916 -1894.26288055 169.67671536 -0.03761343 3.33761343 + 710 0.07100000 -1888.67001386 -1893.89812923 158.61357122 -0.03840729 3.33840729 + 720 0.07200000 -1888.66990397 -1893.47348765 145.73388461 -0.03920344 3.33920344 + 730 0.07300000 -1888.66982231 -1893.15984859 136.22099965 -0.04000148 3.34000148 + 740 0.07400000 -1888.66980129 -1893.08373765 133.91254030 -0.04080098 3.34080098 + 750 0.07500000 -1888.66984814 -1893.27755530 139.79127022 -0.04160156 3.34160156 + 760 0.07600000 -1888.66994235 -1893.66837384 151.64528962 -0.04240282 3.34240282 + 770 0.07700000 -1888.67004573 -1894.10941225 165.02263022 -0.04320441 3.34320441 + 780 0.07800000 -1888.67011722 -1894.43947564 175.03411433 -0.04400599 3.34400599 + 790 0.07900000 -1888.67013317 -1894.54590490 178.26254255 -0.04480726 3.34480726 + 800 0.08000000 -1888.67008771 -1894.40384162 173.95392409 -0.04560792 3.34560792 + 810 0.08100000 -1888.66999942 -1894.08389023 164.24973325 -0.04640773 3.34640773 + 820 0.08200000 -1888.66990467 -1893.72313999 153.30795968 -0.04720647 3.34720647 + 830 0.08300000 -1888.66984387 -1893.46839210 145.58111627 -0.04800393 3.34800393 + 840 0.08400000 -1888.66984175 -1893.41412556 143.93481091 -0.04879995 3.34879995 + 850 0.08500000 -1888.66989690 -1893.56426173 148.48805548 -0.04959439 3.34959439 + 860 0.08600000 -1888.66998242 -1893.83463738 156.68827289 -0.05038713 3.35038713 + 870 0.08700000 -1888.67006191 -1894.09325064 164.53181916 -0.05117805 3.35117805 + 880 0.08800000 -1888.67010292 -1894.21712680 168.28880099 -0.05196706 3.35196706 + 890 0.08900000 -1888.67009013 -1894.14263970 166.02935659 -0.05275408 3.35275408 + 900 0.09000000 -1888.67002911 -1893.89014590 158.37090593 -0.05353904 3.35353904 + 910 0.09100000 -1888.66994346 -1893.55535729 148.21649476 -0.05432186 3.35432186 + 920 0.09200000 -1888.66986545 -1893.27257968 139.63979183 -0.05510247 3.35510247 + 930 0.09300000 -1888.66982750 -1893.16330910 136.32582951 -0.05588078 3.35588078 + 940 0.09400000 -1888.66984650 -1893.28643304 140.06065783 -0.05665670 3.35665670 + 950 0.09500000 -1888.66991522 -1893.61245361 149.94957262 -0.05743015 3.35743015 + 960 0.09600000 -1888.67000710 -1894.03423941 162.74316510 -0.05820101 3.35820101 + 970 0.09700000 -1888.67008668 -1894.40848044 174.09469033 -0.05896915 3.35896915 + 980 0.09800000 -1888.67012456 -1894.61056787 180.22458605 -0.05973444 3.35973444 + 990 0.09900000 -1888.67010627 -1894.58107679 179.33042341 -0.06049672 3.36049672 + 1000 0.10000000 -1888.67004000 -1894.34773324 172.25312335 -0.06125581 3.36125581 +Loop time of 2.60456 on 1 procs for 1000 steps with 256 atoms + +Performance: 3.317 ns/day, 7.235 hours/ns, 383.942 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 | 2.5864 | 2.5864 | 2.5864 | 0.0 | 99.30 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0079134 | 0.0079134 | 0.0079134 | 0.0 | 0.30 +Output | 0.0027175 | 0.0027175 | 0.0027175 | 0.0 | 0.10 +Modify | 0.00419 | 0.00419 | 0.00419 | 0.0 | 0.16 +Other | | 0.00331 | | | 0.13 + +Nlocal: 256 ave 256 max 256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1721 ave 1721 max 1721 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 37312 ave 37312 max 37312 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 94592 ave 94592 max 94592 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 94592 +Ave neighs/atom = 369.5 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/USER/misc/kolmogorov_crespi_z/log.30Apr19.bilayer-graphene.g++.4 b/examples/USER/misc/kolmogorov_crespi_z/log.30Apr19.bilayer-graphene.g++.4 new file mode 100644 index 0000000000..13d402b512 --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_z/log.30Apr19.bilayer-graphene.g++.4 @@ -0,0 +1,210 @@ +LAMMPS (30 Apr 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style atomic +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use 2 atom types so that inter- and intra-layer +# interactions can be specified separately +read_data data.bilayer-graphene # read lammps data file + orthogonal box = (0 0 -20) to (17.04 19.6761 40) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 256 atoms + read_data CPU = 0.0488505 secs +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes +# Separate atom groups +group membrane type 1 +128 atoms in group membrane +group adsorbant type 2 +128 atoms in group adsorbant + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo kolmogorov/crespi/z 14.0 +#################################################################### +pair_coeff * * rebo CH.rebo C C # chemical +Reading potential file CH.rebo with DATE: 2018-7-3 +pair_coeff 1 2 kolmogorov/crespi/z CC.KC C C # long-range +#################################################################### + +#### Simulation settings #### +timestep 0.0001 +velocity all create 300.0 12345 +fix thermostat all nve +compute COM1 membrane com +compute COM2 adsorbant com +############################ + +# Output +#dump 1 all xyz 100 trajec.xyz +#dump_modify 1 format line "%s %12.6f %12.6f %12.6f" element "C" "C" +thermo 10 +thermo_style custom step time etotal pe temp c_COM1[3] c_COM2[3] # spcpu +thermo_modify line one format float %14.8f + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 16 + ghost atom cutoff = 16 + binsize = 8, bins = 3 3 8 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair rebo, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (2) pair kolmogorov/crespi/z, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes +Step Time TotEng PotEng Temp c_COM1[3] c_COM2[3] + 0 0.00000000 -1888.67041233 -1898.55881343 300.00000000 0.00000000 3.30000000 + 10 0.00100000 -1888.67037240 -1898.21029916 289.42778520 -0.00020126 3.30020126 + 20 0.00200000 -1888.67021561 -1897.22943631 259.67456089 -0.00041357 3.30041357 + 30 0.00300000 -1888.66999327 -1895.86681330 218.34126559 -0.00063673 3.30063673 + 40 0.00400000 -1888.66978373 -1894.47163849 176.02000692 -0.00087055 3.30087055 + 50 0.00500000 -1888.66966087 -1893.37123396 142.63902861 -0.00111486 3.30111486 + 60 0.00600000 -1888.66966151 -1892.75822768 124.04127204 -0.00136952 3.30136952 + 70 0.00700000 -1888.66976993 -1892.63445770 120.28297806 -0.00163441 3.30163441 + 80 0.00800000 -1888.66992887 -1892.83467481 126.35245790 -0.00190946 3.30190946 + 90 0.00900000 -1888.67006887 -1893.11387088 134.81862143 -0.00219458 3.30219458 + 100 0.01000000 -1888.67013641 -1893.25481870 139.09272852 -0.00248973 3.30248973 + 110 0.01100000 -1888.67011221 -1893.15155809 135.96068294 -0.00279489 3.30279489 + 120 0.01200000 -1888.67001516 -1892.84002980 126.51230266 -0.00311004 3.30311004 + 130 0.01300000 -1888.66989017 -1892.47004258 115.29120969 -0.00343519 3.30343519 + 140 0.01400000 -1888.66979250 -1892.23503136 108.16426724 -0.00377038 3.30377038 + 150 0.01500000 -1888.66976498 -1892.28630603 109.72070258 -0.00411562 3.30411562 + 160 0.01600000 -1888.66982073 -1892.66640631 121.25071190 -0.00447099 3.30447099 + 170 0.01700000 -1888.66993810 -1893.28862656 140.12442720 -0.00483654 3.30483654 + 180 0.01800000 -1888.67007037 -1893.97029277 160.80119589 -0.00521235 3.30521235 + 190 0.01900000 -1888.67016732 -1894.50458806 177.00801243 -0.00559851 3.30559851 + 200 0.02000000 -1888.67019479 -1894.73890125 184.11590729 -0.00599512 3.30599512 + 210 0.02100000 -1888.67014440 -1894.62906034 180.78501933 -0.00640230 3.30640230 + 220 0.02200000 -1888.67003699 -1894.25249122 169.36370739 -0.00682016 3.30682016 + 230 0.02300000 -1888.66991405 -1893.77601632 154.91186768 -0.00724883 3.30724883 + 240 0.02400000 -1888.66982545 -1893.38995103 143.20188490 -0.00768845 3.30768845 + 250 0.02500000 -1888.66980650 -1893.23138955 138.39193054 -0.00813913 3.30813913 + 260 0.02600000 -1888.66986149 -1893.32993943 141.38012473 -0.00860097 3.30860097 + 270 0.02700000 -1888.66996324 -1893.60070625 149.59171759 -0.00907408 3.30907408 + 280 0.02800000 -1888.67006705 -1893.88587245 158.24010430 -0.00955849 3.30955849 + 290 0.02900000 -1888.67013001 -1894.02402688 162.42960290 -0.01005424 3.31005424 + 300 0.03000000 -1888.67012741 -1893.91715254 159.18726627 -0.01056129 3.31056129 + 310 0.03100000 -1888.67005750 -1893.57037262 148.66857854 -0.01107957 3.31107957 + 320 0.03200000 -1888.66994592 -1893.09358639 134.20694885 -0.01160898 3.31160898 + 330 0.03300000 -1888.66983608 -1892.66132683 121.09614209 -0.01214935 3.31214935 + 340 0.03400000 -1888.66977429 -1892.44446364 114.51869677 -0.01270046 3.31270046 + 350 0.03500000 -1888.66978845 -1892.53901254 117.38674604 -0.01326207 3.31326207 + 360 0.03600000 -1888.66987459 -1892.92337308 129.04508370 -0.01383390 3.31383390 + 370 0.03700000 -1888.66999819 -1893.46445589 145.45701553 -0.01441561 3.31441561 + 380 0.03800000 -1888.67010979 -1893.97065536 160.81100019 -0.01500688 3.31500688 + 390 0.03900000 -1888.67016559 -1894.26835837 169.84119248 -0.01560734 3.31560734 + 400 0.04000000 -1888.67014686 -1894.26967995 169.88185548 -0.01621664 3.31621664 + 410 0.04100000 -1888.67006186 -1894.00321089 161.80014284 -0.01683442 3.31683442 + 420 0.04200000 -1888.66994386 -1893.60086344 149.59707422 -0.01746033 3.31746033 + 430 0.04300000 -1888.66984078 -1893.24559860 138.82197278 -0.01809405 3.31809405 + 440 0.04400000 -1888.66979419 -1893.09727893 134.32357877 -0.01873527 3.31873527 + 450 0.04500000 -1888.66982159 -1893.22837461 138.30000376 -0.01938373 3.31938373 + 460 0.04600000 -1888.66990991 -1893.59670402 149.47191350 -0.02003918 3.32003918 + 470 0.04700000 -1888.67002193 -1894.06542618 163.68887740 -0.02070143 3.32070143 + 480 0.04800000 -1888.67011408 -1894.46010861 175.66018436 -0.02137030 3.32137030 + 490 0.04900000 -1888.67015195 -1894.63688117 181.02206322 -0.02204565 3.32204565 + 500 0.05000000 -1888.67012178 -1894.53632241 177.97216884 -0.02272740 3.32272740 + 510 0.05100000 -1888.67003782 -1894.20444750 167.90610440 -0.02341547 3.32341547 + 520 0.05200000 -1888.66993171 -1893.77231086 154.79891357 -0.02410981 3.32410981 + 530 0.05300000 -1888.66984524 -1893.40525947 143.66572040 -0.02481040 3.32481040 + 540 0.05400000 -1888.66981428 -1893.23762103 138.58074854 -0.02551724 3.32551724 + 550 0.05500000 -1888.66985024 -1893.31793613 141.01630314 -0.02623032 3.32623032 + 560 0.05600000 -1888.66993756 -1893.59069032 149.28862746 -0.02694963 3.32694963 + 570 0.05700000 -1888.67003871 -1893.92089591 159.30352583 -0.02767517 3.32767517 + 580 0.05800000 -1888.67011342 -1894.15124772 166.28980520 -0.02840691 3.32840691 + 590 0.05900000 -1888.67013211 -1894.16548061 166.72104344 -0.02914478 3.32914478 + 600 0.06000000 -1888.67008732 -1893.93443338 159.71275857 -0.02988871 3.32988871 + 610 0.06100000 -1888.66999458 -1893.52841675 147.39760649 -0.03063856 3.33063856 + 620 0.06200000 -1888.66988829 -1893.09235041 134.17119966 -0.03139416 3.33139416 + 630 0.06300000 -1888.66981016 -1892.79172036 125.05288241 -0.03215531 3.33215531 + 640 0.06400000 -1888.66979281 -1892.74755409 123.71346729 -0.03292176 3.33292176 + 650 0.06500000 -1888.66984352 -1892.98665478 130.96590321 -0.03369323 3.33369323 + 660 0.06600000 -1888.66994264 -1893.42999887 144.41332385 -0.03446937 3.33446937 + 670 0.06700000 -1888.67005253 -1893.92310700 159.37018803 -0.03524986 3.33524986 + 680 0.06800000 -1888.67013328 -1894.29451600 170.63575807 -0.03603430 3.33603430 + 690 0.06900000 -1888.67015472 -1894.41878137 174.40514195 -0.03682229 3.33682229 + 700 0.07000000 -1888.67010916 -1894.26288055 169.67671536 -0.03761343 3.33761343 + 710 0.07100000 -1888.67001386 -1893.89812923 158.61357122 -0.03840729 3.33840729 + 720 0.07200000 -1888.66990397 -1893.47348765 145.73388461 -0.03920344 3.33920344 + 730 0.07300000 -1888.66982231 -1893.15984859 136.22099965 -0.04000148 3.34000148 + 740 0.07400000 -1888.66980129 -1893.08373765 133.91254030 -0.04080098 3.34080098 + 750 0.07500000 -1888.66984814 -1893.27755530 139.79127022 -0.04160156 3.34160156 + 760 0.07600000 -1888.66994235 -1893.66837384 151.64528962 -0.04240282 3.34240282 + 770 0.07700000 -1888.67004573 -1894.10941225 165.02263022 -0.04320441 3.34320441 + 780 0.07800000 -1888.67011722 -1894.43947564 175.03411433 -0.04400599 3.34400599 + 790 0.07900000 -1888.67013317 -1894.54590490 178.26254255 -0.04480726 3.34480726 + 800 0.08000000 -1888.67008771 -1894.40384162 173.95392409 -0.04560792 3.34560792 + 810 0.08100000 -1888.66999942 -1894.08389023 164.24973325 -0.04640773 3.34640773 + 820 0.08200000 -1888.66990467 -1893.72313999 153.30795968 -0.04720647 3.34720647 + 830 0.08300000 -1888.66984387 -1893.46839210 145.58111627 -0.04800393 3.34800393 + 840 0.08400000 -1888.66984175 -1893.41412556 143.93481091 -0.04879995 3.34879995 + 850 0.08500000 -1888.66989690 -1893.56426173 148.48805548 -0.04959439 3.34959439 + 860 0.08600000 -1888.66998242 -1893.83463738 156.68827289 -0.05038713 3.35038713 + 870 0.08700000 -1888.67006191 -1894.09325064 164.53181916 -0.05117805 3.35117805 + 880 0.08800000 -1888.67010292 -1894.21712680 168.28880099 -0.05196706 3.35196706 + 890 0.08900000 -1888.67009013 -1894.14263970 166.02935659 -0.05275408 3.35275408 + 900 0.09000000 -1888.67002911 -1893.89014590 158.37090593 -0.05353904 3.35353904 + 910 0.09100000 -1888.66994346 -1893.55535729 148.21649476 -0.05432186 3.35432186 + 920 0.09200000 -1888.66986545 -1893.27257968 139.63979183 -0.05510247 3.35510247 + 930 0.09300000 -1888.66982750 -1893.16330910 136.32582951 -0.05588078 3.35588078 + 940 0.09400000 -1888.66984650 -1893.28643304 140.06065783 -0.05665670 3.35665670 + 950 0.09500000 -1888.66991522 -1893.61245361 149.94957262 -0.05743015 3.35743015 + 960 0.09600000 -1888.67000710 -1894.03423941 162.74316510 -0.05820101 3.35820101 + 970 0.09700000 -1888.67008668 -1894.40848044 174.09469033 -0.05896915 3.35896915 + 980 0.09800000 -1888.67012456 -1894.61056787 180.22458605 -0.05973444 3.35973444 + 990 0.09900000 -1888.67010627 -1894.58107679 179.33042341 -0.06049672 3.36049672 + 1000 0.10000000 -1888.67004000 -1894.34773324 172.25312335 -0.06125581 3.36125581 +Loop time of 1.55992 on 4 procs for 1000 steps with 256 atoms + +Performance: 5.539 ns/day, 4.333 hours/ns, 641.059 timesteps/s +96.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.3161 | 1.3724 | 1.4128 | 3.0 | 87.98 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.11734 | 0.16017 | 0.21617 | 8.9 | 10.27 +Output | 0.0032182 | 0.0051764 | 0.010916 | 4.6 | 0.33 +Modify | 0.0020187 | 0.0022321 | 0.0026002 | 0.5 | 0.14 +Other | | 0.0199 | | | 1.28 + +Nlocal: 64 ave 64 max 64 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 1265 ave 1265 max 1265 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 9328 ave 9328 max 9328 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 23648 ave 23648 max 23648 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 94592 +Ave neighs/atom = 369.5 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/airebo/CH.rebo b/examples/airebo/CH.rebo new file mode 120000 index 0000000000..9272e57972 --- /dev/null +++ b/examples/airebo/CH.rebo @@ -0,0 +1 @@ +../../potentials/CH.rebo \ No newline at end of file diff --git a/examples/airebo/in.airebo-0-0 b/examples/airebo/in.airebo-0-0 new file mode 100644 index 0000000000..077da68912 --- /dev/null +++ b/examples/airebo/in.airebo-0-0 @@ -0,0 +1,22 @@ +# AIREBO polyethelene benchmark + +units metal +atom_style atomic + +read_data data.airebo + +replicate 17 16 2 + +neighbor 0.5 bin +neigh_modify delay 5 every 1 + +pair_style airebo 3.0 0 0 +pair_coeff * * CH.airebo C H + +velocity all create 300.0 761341 + +fix 1 all nve +timestep 0.0005 + +thermo 10 +run 100 diff --git a/examples/airebo/in.rebo2 b/examples/airebo/in.rebo2 new file mode 100644 index 0000000000..e06cf462ca --- /dev/null +++ b/examples/airebo/in.rebo2 @@ -0,0 +1,22 @@ +# REBO polyethelene benchmark + +units metal +atom_style atomic + +read_data data.airebo + +replicate 17 16 2 + +neighbor 0.5 bin +neigh_modify delay 5 every 1 + +pair_style rebo +pair_coeff * * CH.rebo C H + +velocity all create 300.0 761341 + +fix 1 all nve +timestep 0.0005 + +thermo 10 +run 100 diff --git a/examples/airebo/log.30Apr2019.airebo-0-0.g++.1 b/examples/airebo/log.30Apr2019.airebo-0-0.g++.1 new file mode 100644 index 0000000000..47f5f04a83 --- /dev/null +++ b/examples/airebo/log.30Apr2019.airebo-0-0.g++.1 @@ -0,0 +1,89 @@ +LAMMPS (30 Apr 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) + using 1 OpenMP thread(s) per MPI task +# AIREBO polyethelene benchmark + +units metal +atom_style atomic + +read_data data.airebo + orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 60 atoms + read_data CPU = 0.000232458 secs + +replicate 17 16 2 + orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158) + 1 by 1 by 1 MPI processor grid + 32640 atoms + replicate CPU = 0.00206327 secs + +neighbor 0.5 bin +neigh_modify delay 5 every 1 + +pair_style airebo 3.0 0 0 +pair_coeff * * CH.airebo C H +Reading potential file CH.airebo with DATE: 2011-10-25 + +velocity all create 300.0 761341 + +fix 1 all nve +timestep 0.0005 + +thermo 10 +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 = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 22 21 16 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair airebo, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 34.21 | 34.21 | 34.21 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 -138442.83 0 -137177.16 2463.0755 + 10 179.38448 -137931.29 0 -137174.48 15656.69 + 20 206.89283 -138047.06 0 -137174.19 -24047.407 + 30 150.81289 -137807.48 0 -137171.21 -16524.191 + 40 173.24289 -137902.32 0 -137171.42 -5721.7187 + 50 151.80722 -137812.37 0 -137171.91 3489.8954 + 60 199.06038 -138013.7 0 -137173.88 17887.025 + 70 217.84848 -138093.82 0 -137174.73 -12266.16 + 80 202.34667 -138029.28 0 -137175.59 -7623.6634 + 90 194.92367 -137997.12 0 -137174.75 -32277.173 + 100 185.2078 -137954.64 0 -137173.26 -6888.5104 +Loop time of 9.70367 on 1 procs for 100 steps with 32640 atoms + +Performance: 0.445 ns/day, 53.909 hours/ns, 10.305 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 | 7.2508 | 7.2508 | 7.2508 | 0.0 | 74.72 +Neigh | 2.3573 | 2.3573 | 2.3573 | 0.0 | 24.29 +Comm | 0.03116 | 0.03116 | 0.03116 | 0.0 | 0.32 +Output | 0.0014739 | 0.0014739 | 0.0014739 | 0.0 | 0.02 +Modify | 0.0447 | 0.0447 | 0.0447 | 0.0 | 0.46 +Other | | 0.01819 | | | 0.19 + +Nlocal: 32640 ave 32640 max 32640 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 26460 ave 26460 max 26460 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 4.90213e+06 ave 4.90213e+06 max 4.90213e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4902134 +Ave neighs/atom = 150.188 +Neighbor list builds = 9 +Dangerous builds = 0 +Total wall time: 0:00:10 diff --git a/examples/airebo/log.30Apr2019.airebo-0-0.g++.4 b/examples/airebo/log.30Apr2019.airebo-0-0.g++.4 new file mode 100644 index 0000000000..a777e17885 --- /dev/null +++ b/examples/airebo/log.30Apr2019.airebo-0-0.g++.4 @@ -0,0 +1,89 @@ +LAMMPS (30 Apr 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) + using 1 OpenMP thread(s) per MPI task +# AIREBO polyethelene benchmark + +units metal +atom_style atomic + +read_data data.airebo + orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579) + 1 by 1 by 4 MPI processor grid + reading atoms ... + 60 atoms + read_data CPU = 0.000363827 secs + +replicate 17 16 2 + orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158) + 2 by 2 by 1 MPI processor grid + 32640 atoms + replicate CPU = 0.00244427 secs + +neighbor 0.5 bin +neigh_modify delay 5 every 1 + +pair_style airebo 3.0 0 0 +pair_coeff * * CH.airebo C H +Reading potential file CH.airebo with DATE: 2011-10-25 + +velocity all create 300.0 761341 + +fix 1 all nve +timestep 0.0005 + +thermo 10 +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 = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 22 21 16 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair airebo, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 11.75 | 11.94 | 12.13 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 -138442.83 0 -137177.16 2463.0755 + 10 179.38448 -137931.29 0 -137174.48 15656.69 + 20 206.89283 -138047.06 0 -137174.19 -24047.407 + 30 150.81289 -137807.48 0 -137171.21 -16524.191 + 40 173.24289 -137902.32 0 -137171.42 -5721.7187 + 50 151.80722 -137812.37 0 -137171.91 3489.8954 + 60 199.06038 -138013.7 0 -137173.88 17887.025 + 70 217.84848 -138093.82 0 -137174.73 -12266.16 + 80 202.34667 -138029.28 0 -137175.59 -7623.6634 + 90 194.92367 -137997.12 0 -137174.75 -32277.173 + 100 185.2078 -137954.64 0 -137173.26 -6888.5104 +Loop time of 6.71962 on 4 procs for 100 steps with 32640 atoms + +Performance: 0.643 ns/day, 37.331 hours/ns, 14.882 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 | 4.4598 | 4.6375 | 4.7708 | 5.5 | 69.01 +Neigh | 1.5903 | 1.6452 | 1.7207 | 3.8 | 24.48 +Comm | 0.16708 | 0.37041 | 0.56709 | 25.1 | 5.51 +Output | 0.001061 | 0.0059808 | 0.0090635 | 4.3 | 0.09 +Modify | 0.030086 | 0.03154 | 0.032522 | 0.5 | 0.47 +Other | | 0.02897 | | | 0.43 + +Nlocal: 8160 ave 8163 max 8157 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 11605.8 ave 11615 max 11593 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 1.22553e+06 ave 1.22734e+06 max 1.22455e+06 min +Histogram: 2 0 0 1 0 0 0 0 0 1 + +Total # of neighbors = 4902134 +Ave neighs/atom = 150.188 +Neighbor list builds = 9 +Dangerous builds = 0 +Total wall time: 0:00:07 diff --git a/examples/airebo/log.27Nov18.airebo-m.g++.1 b/examples/airebo/log.30Apr2019.airebo-m.g++.1 similarity index 65% rename from examples/airebo/log.27Nov18.airebo-m.g++.1 rename to examples/airebo/log.30Apr2019.airebo-m.g++.1 index 44d8b9d59c..0115756737 100644 --- a/examples/airebo/log.27Nov18.airebo-m.g++.1 +++ b/examples/airebo/log.30Apr2019.airebo-m.g++.1 @@ -1,36 +1,38 @@ -LAMMPS (27 Nov 2018) +LAMMPS (30 Apr 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark -units metal -atom_style atomic +units metal +atom_style atomic -read_data data.airebo +read_data data.airebo orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579) 1 by 1 by 1 MPI processor grid reading atoms ... 60 atoms + read_data CPU = 0.000225067 secs -replicate 17 16 2 +replicate 17 16 2 orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158) 1 by 1 by 1 MPI processor grid 32640 atoms - Time spent = 0.00141144 secs + replicate CPU = 0.00226521 secs -neighbor 0.5 bin -neigh_modify delay 5 every 1 +neighbor 0.5 bin +neigh_modify delay 5 every 1 -pair_style airebo/morse 3.0 1 1 -pair_coeff * * ../../potentials/CH.airebo-m C H -Reading potential file ../../potentials/CH.airebo-m with DATE: 2016-03-15 +pair_style airebo/morse 3.0 1 1 +pair_coeff * * CH.airebo-m C H +Reading potential file CH.airebo-m with DATE: 2016-03-15 -velocity all create 300.0 761341 +velocity all create 300.0 761341 -fix 1 all nve -timestep 0.0005 +fix 1 all nve +timestep 0.0005 -thermo 10 -run 100 +thermo 10 +run 100 Neighbor list info ... update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -45,7 +47,7 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 106.4 | 106.4 | 106.4 Mbytes Step Temp E_pair E_mol TotEng Press - 0 300 -139283.82 0 -138018.14 152.25271 + 0 300 -139283.82 0 -138018.14 152.25266 10 166.76148 -138718.75 0 -138015.19 17412.343 20 207.7293 -138891.79 0 -138015.4 -19395.339 30 138.54469 -138596.42 0 -138011.92 -11909.248 @@ -55,21 +57,21 @@ Step Temp E_pair E_mol TotEng Press 70 185.72779 -138799.18 0 -138015.61 -10803.744 80 164.28396 -138709.5 0 -138016.4 -1524.7353 90 180.26403 -138776.42 0 -138015.9 -27143.467 - 100 164.05694 -138706.58 0 -138014.44 5157.5516 -Loop time of 64.6107 on 1 procs for 100 steps with 32640 atoms + 100 164.05694 -138706.58 0 -138014.44 5157.5517 +Loop time of 111.537 on 1 procs for 100 steps with 32640 atoms -Performance: 0.067 ns/day, 358.948 hours/ns, 1.548 timesteps/s +Performance: 0.039 ns/day, 619.650 hours/ns, 0.897 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 | 59.916 | 59.916 | 59.916 | 0.0 | 92.73 -Neigh | 4.6347 | 4.6347 | 4.6347 | 0.0 | 7.17 -Comm | 0.025572 | 0.025572 | 0.025572 | 0.0 | 0.04 -Output | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.00 -Modify | 0.022327 | 0.022327 | 0.022327 | 0.0 | 0.03 -Other | | 0.01076 | | | 0.02 +Pair | 103.58 | 103.58 | 103.58 | 0.0 | 92.87 +Neigh | 7.8371 | 7.8371 | 7.8371 | 0.0 | 7.03 +Comm | 0.046259 | 0.046259 | 0.046259 | 0.0 | 0.04 +Output | 0.001497 | 0.001497 | 0.001497 | 0.0 | 0.00 +Modify | 0.047151 | 0.047151 | 0.047151 | 0.0 | 0.04 +Other | | 0.02204 | | | 0.02 Nlocal: 32640 ave 32640 max 32640 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -84,4 +86,4 @@ Total # of neighbors = 22210922 Ave neighs/atom = 680.482 Neighbor list builds = 8 Dangerous builds = 0 -Total wall time: 0:01:05 +Total wall time: 0:01:53 diff --git a/examples/airebo/log.27Nov18.airebo-m.g++.4 b/examples/airebo/log.30Apr2019.airebo-m.g++.4 similarity index 64% rename from examples/airebo/log.27Nov18.airebo-m.g++.4 rename to examples/airebo/log.30Apr2019.airebo-m.g++.4 index a4cc55211b..4139c58387 100644 --- a/examples/airebo/log.27Nov18.airebo-m.g++.4 +++ b/examples/airebo/log.30Apr2019.airebo-m.g++.4 @@ -1,36 +1,38 @@ -LAMMPS (27 Nov 2018) +LAMMPS (30 Apr 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark -units metal -atom_style atomic +units metal +atom_style atomic -read_data data.airebo +read_data data.airebo orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579) 1 by 1 by 4 MPI processor grid reading atoms ... 60 atoms + read_data CPU = 0.000880957 secs -replicate 17 16 2 +replicate 17 16 2 orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158) 2 by 2 by 1 MPI processor grid 32640 atoms - Time spent = 0.000637531 secs + replicate CPU = 0.00271702 secs -neighbor 0.5 bin -neigh_modify delay 5 every 1 +neighbor 0.5 bin +neigh_modify delay 5 every 1 -pair_style airebo/morse 3.0 1 1 -pair_coeff * * ../../potentials/CH.airebo-m C H -Reading potential file ../../potentials/CH.airebo-m with DATE: 2016-03-15 +pair_style airebo/morse 3.0 1 1 +pair_coeff * * CH.airebo-m C H +Reading potential file CH.airebo-m with DATE: 2016-03-15 -velocity all create 300.0 761341 +velocity all create 300.0 761341 -fix 1 all nve -timestep 0.0005 +fix 1 all nve +timestep 0.0005 -thermo 10 -run 100 +thermo 10 +run 100 Neighbor list info ... update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -45,7 +47,7 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 29.37 | 29.75 | 30.13 Mbytes Step Temp E_pair E_mol TotEng Press - 0 300 -139283.82 0 -138018.14 152.25271 + 0 300 -139283.82 0 -138018.14 152.25266 10 166.76148 -138718.75 0 -138015.19 17412.343 20 207.7293 -138891.79 0 -138015.4 -19395.339 30 138.54469 -138596.42 0 -138011.92 -11909.248 @@ -55,21 +57,21 @@ Step Temp E_pair E_mol TotEng Press 70 185.72779 -138799.18 0 -138015.61 -10803.744 80 164.28396 -138709.5 0 -138016.4 -1524.7353 90 180.26403 -138776.42 0 -138015.9 -27143.467 - 100 164.05694 -138706.58 0 -138014.44 5157.5516 -Loop time of 18.1922 on 4 procs for 100 steps with 32640 atoms + 100 164.05694 -138706.58 0 -138014.44 5157.5517 +Loop time of 68.9923 on 4 procs for 100 steps with 32640 atoms -Performance: 0.237 ns/day, 101.068 hours/ns, 5.497 timesteps/s -98.9% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 0.063 ns/day, 383.290 hours/ns, 1.449 timesteps/s +96.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 15.968 | 16.084 | 16.308 | 3.4 | 88.41 -Neigh | 1.6017 | 1.6334 | 1.7006 | 3.1 | 8.98 -Comm | 0.1603 | 0.45122 | 0.59951 | 26.0 | 2.48 -Output | 0.00042605 | 0.00073195 | 0.0016003 | 0.0 | 0.00 -Modify | 0.0092106 | 0.010544 | 0.014411 | 2.2 | 0.06 -Other | | 0.01193 | | | 0.07 +Pair | 60.09 | 60.276 | 60.515 | 2.1 | 87.37 +Neigh | 6.7521 | 6.8996 | 7.0678 | 4.3 | 10.00 +Comm | 1.5441 | 1.7514 | 2.0838 | 16.9 | 2.54 +Output | 0.0010803 | 0.001972 | 0.0043106 | 3.0 | 0.00 +Modify | 0.031365 | 0.032539 | 0.034404 | 0.7 | 0.05 +Other | | 0.03104 | | | 0.04 Nlocal: 8160 ave 8167 max 8153 min Histogram: 1 0 1 0 0 0 0 1 0 1 @@ -84,4 +86,4 @@ Total # of neighbors = 22210922 Ave neighs/atom = 680.482 Neighbor list builds = 8 Dangerous builds = 0 -Total wall time: 0:00:18 +Total wall time: 0:01:10 diff --git a/examples/airebo/log.27Nov18.airebo.g++.1 b/examples/airebo/log.30Apr2019.airebo.g++.1 similarity index 63% rename from examples/airebo/log.27Nov18.airebo.g++.1 rename to examples/airebo/log.30Apr2019.airebo.g++.1 index 3713c8a8f8..61792e9a7a 100644 --- a/examples/airebo/log.27Nov18.airebo.g++.1 +++ b/examples/airebo/log.30Apr2019.airebo.g++.1 @@ -1,36 +1,38 @@ -LAMMPS (27 Nov 2018) +LAMMPS (30 Apr 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark -units metal -atom_style atomic +units metal +atom_style atomic -read_data data.airebo +read_data data.airebo orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579) 1 by 1 by 1 MPI processor grid reading atoms ... 60 atoms + read_data CPU = 0.000217438 secs -replicate 17 16 2 +replicate 17 16 2 orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158) 1 by 1 by 1 MPI processor grid 32640 atoms - Time spent = 0.00144172 secs + replicate CPU = 0.00204968 secs -neighbor 0.5 bin -neigh_modify delay 5 every 1 +neighbor 0.5 bin +neigh_modify delay 5 every 1 -pair_style airebo 3.0 1 1 -pair_coeff * * ../../potentials/CH.airebo C H -Reading potential file ../../potentials/CH.airebo with DATE: 2011-10-25 +pair_style airebo 3.0 1 1 +pair_coeff * * CH.airebo C H +Reading potential file CH.airebo with DATE: 2011-10-25 -velocity all create 300.0 761341 +velocity all create 300.0 761341 -fix 1 all nve -timestep 0.0005 +fix 1 all nve +timestep 0.0005 -thermo 10 -run 100 +thermo 10 +run 100 Neighbor list info ... update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -45,31 +47,31 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 106.4 | 106.4 | 106.4 Mbytes Step Temp E_pair E_mol TotEng Press - 0 300 -139300.72 0 -138035.04 7988.6647 + 0 300 -139300.72 0 -138035.04 7988.6646 10 161.34683 -138712.9 0 -138032.19 33228.921 20 208.59504 -138912.79 0 -138032.74 -3211.8806 30 139.7513 -138618.85 0 -138029.25 10878.143 40 142.14562 -138629.02 0 -138029.32 14601.302 - 50 114.23401 -138510.95 0 -138029 24691.125 + 50 114.23401 -138510.95 0 -138029 24691.124 60 164.92002 -138726 0 -138030.21 35125.541 70 162.15256 -138715.9 0 -138031.79 5658.7946 80 157.16184 -138695.77 0 -138032.72 19824.698 - 90 196.15907 -138860.65 0 -138033.07 -7950.8462 + 90 196.15907 -138860.65 0 -138033.07 -7950.8463 100 178.31875 -138784.89 0 -138032.57 30997.671 -Loop time of 57.9914 on 1 procs for 100 steps with 32640 atoms +Loop time of 98.1502 on 1 procs for 100 steps with 32640 atoms -Performance: 0.074 ns/day, 322.174 hours/ns, 1.724 timesteps/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.044 ns/day, 545.279 hours/ns, 1.019 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 | 53.275 | 53.275 | 53.275 | 0.0 | 91.87 -Neigh | 4.6548 | 4.6548 | 4.6548 | 0.0 | 8.03 -Comm | 0.026622 | 0.026622 | 0.026622 | 0.0 | 0.05 -Output | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.00 -Modify | 0.022773 | 0.022773 | 0.022773 | 0.0 | 0.04 -Other | | 0.01089 | | | 0.02 +Pair | 90.237 | 90.237 | 90.237 | 0.0 | 91.94 +Neigh | 7.796 | 7.796 | 7.796 | 0.0 | 7.94 +Comm | 0.048884 | 0.048884 | 0.048884 | 0.0 | 0.05 +Output | 0.0016053 | 0.0016053 | 0.0016053 | 0.0 | 0.00 +Modify | 0.045511 | 0.045511 | 0.045511 | 0.0 | 0.05 +Other | | 0.0217 | | | 0.02 Nlocal: 32640 ave 32640 max 32640 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -84,4 +86,4 @@ Total # of neighbors = 22217840 Ave neighs/atom = 680.694 Neighbor list builds = 8 Dangerous builds = 0 -Total wall time: 0:00:59 +Total wall time: 0:01:39 diff --git a/examples/airebo/log.27Nov18.airebo.g++.4 b/examples/airebo/log.30Apr2019.airebo.g++.4 similarity index 63% rename from examples/airebo/log.27Nov18.airebo.g++.4 rename to examples/airebo/log.30Apr2019.airebo.g++.4 index 335690684a..9857d9c741 100644 --- a/examples/airebo/log.27Nov18.airebo.g++.4 +++ b/examples/airebo/log.30Apr2019.airebo.g++.4 @@ -1,36 +1,38 @@ -LAMMPS (27 Nov 2018) +LAMMPS (30 Apr 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark -units metal -atom_style atomic +units metal +atom_style atomic -read_data data.airebo +read_data data.airebo orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579) 1 by 1 by 4 MPI processor grid reading atoms ... 60 atoms + read_data CPU = 0.000266314 secs -replicate 17 16 2 +replicate 17 16 2 orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158) 2 by 2 by 1 MPI processor grid 32640 atoms - Time spent = 0.00262594 secs + replicate CPU = 0.00146151 secs -neighbor 0.5 bin -neigh_modify delay 5 every 1 +neighbor 0.5 bin +neigh_modify delay 5 every 1 -pair_style airebo 3.0 1 1 -pair_coeff * * ../../potentials/CH.airebo C H -Reading potential file ../../potentials/CH.airebo with DATE: 2011-10-25 +pair_style airebo 3.0 1 1 +pair_coeff * * CH.airebo C H +Reading potential file CH.airebo with DATE: 2011-10-25 -velocity all create 300.0 761341 +velocity all create 300.0 761341 -fix 1 all nve -timestep 0.0005 +fix 1 all nve +timestep 0.0005 -thermo 10 -run 100 +thermo 10 +run 100 Neighbor list info ... update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -45,31 +47,31 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 29.37 | 29.75 | 30.13 Mbytes Step Temp E_pair E_mol TotEng Press - 0 300 -139300.72 0 -138035.04 7988.6647 + 0 300 -139300.72 0 -138035.04 7988.6646 10 161.34683 -138712.9 0 -138032.19 33228.921 20 208.59504 -138912.79 0 -138032.74 -3211.8806 30 139.7513 -138618.85 0 -138029.25 10878.143 40 142.14562 -138629.02 0 -138029.32 14601.302 - 50 114.23401 -138510.95 0 -138029 24691.125 + 50 114.23401 -138510.95 0 -138029 24691.124 60 164.92002 -138726 0 -138030.21 35125.541 70 162.15256 -138715.9 0 -138031.79 5658.7946 80 157.16184 -138695.77 0 -138032.72 19824.698 - 90 196.15907 -138860.65 0 -138033.07 -7950.8462 + 90 196.15907 -138860.65 0 -138033.07 -7950.8463 100 178.31875 -138784.89 0 -138032.57 30997.671 -Loop time of 16.4395 on 4 procs for 100 steps with 32640 atoms +Loop time of 60.4943 on 4 procs for 100 steps with 32640 atoms -Performance: 0.263 ns/day, 91.331 hours/ns, 6.083 timesteps/s -98.5% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 0.071 ns/day, 336.080 hours/ns, 1.653 timesteps/s +97.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 14.263 | 14.349 | 14.483 | 2.3 | 87.28 -Neigh | 1.6071 | 1.6283 | 1.6636 | 1.7 | 9.90 -Comm | 0.26261 | 0.43435 | 0.52323 | 16.1 | 2.64 -Output | 0.00042105 | 0.0007121 | 0.001538 | 0.0 | 0.00 -Modify | 0.00898 | 0.009112 | 0.0093675 | 0.2 | 0.06 -Other | | 0.0184 | | | 0.11 +Pair | 51.737 | 52.46 | 52.86 | 6.2 | 86.72 +Neigh | 6.5823 | 6.6605 | 6.726 | 2.0 | 11.01 +Comm | 0.92426 | 1.3125 | 2.0111 | 37.0 | 2.17 +Output | 0.0010669 | 0.0019811 | 0.0043974 | 3.1 | 0.00 +Modify | 0.030364 | 0.031523 | 0.032495 | 0.5 | 0.05 +Other | | 0.028 | | | 0.05 Nlocal: 8160 ave 8174 max 8146 min Histogram: 1 0 1 0 0 0 0 1 0 1 @@ -84,4 +86,4 @@ Total # of neighbors = 22217840 Ave neighs/atom = 680.694 Neighbor list builds = 8 Dangerous builds = 0 -Total wall time: 0:00:16 +Total wall time: 0:01:01 diff --git a/examples/airebo/log.30Apr2019.rebo2.g++.1 b/examples/airebo/log.30Apr2019.rebo2.g++.1 new file mode 100644 index 0000000000..7cd3d65294 --- /dev/null +++ b/examples/airebo/log.30Apr2019.rebo2.g++.1 @@ -0,0 +1,89 @@ +LAMMPS (30 Apr 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) + using 1 OpenMP thread(s) per MPI task +# REBO polyethelene benchmark + +units metal +atom_style atomic + +read_data data.airebo + orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 60 atoms + read_data CPU = 0.000190735 secs + +replicate 17 16 2 + orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158) + 1 by 1 by 1 MPI processor grid + 32640 atoms + replicate CPU = 0.00197148 secs + +neighbor 0.5 bin +neigh_modify delay 5 every 1 + +pair_style rebo +pair_coeff * * CH.rebo C H +Reading potential file CH.rebo with DATE: 2018-7-3 + +velocity all create 300.0 761341 + +fix 1 all nve +timestep 0.0005 + +thermo 10 +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 = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 22 21 16 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair rebo, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 34.21 | 34.21 | 34.21 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 -138442.83 0 -137177.16 2463.0748 + 10 179.37985 -137931.27 0 -137174.48 15655.936 + 20 206.87654 -138046.99 0 -137174.19 -24042.627 + 30 150.80122 -137807.43 0 -137171.21 -16524.118 + 40 173.24945 -137902.35 0 -137171.42 -5716.9119 + 50 151.80455 -137812.36 0 -137171.91 3480.4584 + 60 199.08777 -138013.82 0 -137173.88 17881.372 + 70 217.85748 -138093.86 0 -137174.73 -12270.999 + 80 202.37482 -138029.39 0 -137175.59 -7622.7319 + 90 194.90628 -137997.05 0 -137174.75 -32267.471 + 100 185.17818 -137954.51 0 -137173.26 -6901.7499 +Loop time of 9.44819 on 1 procs for 100 steps with 32640 atoms + +Performance: 0.457 ns/day, 52.490 hours/ns, 10.584 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 | 7.037 | 7.037 | 7.037 | 0.0 | 74.48 +Neigh | 2.3182 | 2.3182 | 2.3182 | 0.0 | 24.54 +Comm | 0.029898 | 0.029898 | 0.029898 | 0.0 | 0.32 +Output | 0.0014331 | 0.0014331 | 0.0014331 | 0.0 | 0.02 +Modify | 0.043851 | 0.043851 | 0.043851 | 0.0 | 0.46 +Other | | 0.01774 | | | 0.19 + +Nlocal: 32640 ave 32640 max 32640 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 26460 ave 26460 max 26460 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 4.90213e+06 ave 4.90213e+06 max 4.90213e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4902134 +Ave neighs/atom = 150.188 +Neighbor list builds = 9 +Dangerous builds = 0 +Total wall time: 0:00:09 diff --git a/examples/airebo/log.30Apr2019.rebo2.g++.4 b/examples/airebo/log.30Apr2019.rebo2.g++.4 new file mode 100644 index 0000000000..14086fbf40 --- /dev/null +++ b/examples/airebo/log.30Apr2019.rebo2.g++.4 @@ -0,0 +1,89 @@ +LAMMPS (30 Apr 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) + using 1 OpenMP thread(s) per MPI task +# REBO polyethelene benchmark + +units metal +atom_style atomic + +read_data data.airebo + orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579) + 1 by 1 by 4 MPI processor grid + reading atoms ... + 60 atoms + read_data CPU = 0.000682831 secs + +replicate 17 16 2 + orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158) + 2 by 2 by 1 MPI processor grid + 32640 atoms + replicate CPU = 0.00221777 secs + +neighbor 0.5 bin +neigh_modify delay 5 every 1 + +pair_style rebo +pair_coeff * * CH.rebo C H +Reading potential file CH.rebo with DATE: 2018-7-3 + +velocity all create 300.0 761341 + +fix 1 all nve +timestep 0.0005 + +thermo 10 +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 = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 22 21 16 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair rebo, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 11.75 | 11.94 | 12.13 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 -138442.83 0 -137177.16 2463.0748 + 10 179.37985 -137931.27 0 -137174.48 15655.936 + 20 206.87654 -138046.99 0 -137174.19 -24042.627 + 30 150.80122 -137807.43 0 -137171.21 -16524.118 + 40 173.24945 -137902.35 0 -137171.42 -5716.9119 + 50 151.80455 -137812.36 0 -137171.91 3480.4584 + 60 199.08777 -138013.82 0 -137173.88 17881.372 + 70 217.85748 -138093.86 0 -137174.73 -12270.999 + 80 202.37482 -138029.39 0 -137175.59 -7622.7319 + 90 194.90628 -137997.05 0 -137174.75 -32267.471 + 100 185.17818 -137954.51 0 -137173.26 -6901.7499 +Loop time of 6.35645 on 4 procs for 100 steps with 32640 atoms + +Performance: 0.680 ns/day, 35.314 hours/ns, 15.732 timesteps/s +99.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.4335 | 4.5041 | 4.56 | 2.1 | 70.86 +Neigh | 1.5332 | 1.5919 | 1.6466 | 3.6 | 25.04 +Comm | 0.098299 | 0.20854 | 0.26277 | 14.2 | 3.28 +Output | 0.0011072 | 0.0018047 | 0.0037503 | 2.6 | 0.03 +Modify | 0.028811 | 0.030358 | 0.031516 | 0.6 | 0.48 +Other | | 0.01977 | | | 0.31 + +Nlocal: 8160 ave 8163 max 8157 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 11605.8 ave 11615 max 11593 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 1.22553e+06 ave 1.22735e+06 max 1.22455e+06 min +Histogram: 2 0 0 1 0 0 0 0 0 1 + +Total # of neighbors = 4902134 +Ave neighs/atom = 150.188 +Neighbor list builds = 9 +Dangerous builds = 0 +Total wall time: 0:00:06 diff --git a/potentials/CH.rebo b/potentials/CH.rebo new file mode 100644 index 0000000000..08b1b19dc2 --- /dev/null +++ b/potentials/CH.rebo @@ -0,0 +1,37595 @@ +# DATE: 2018-7-3 CONTRIBUTOR: Cyril Falvo, cyril.falvo@u-psud.fr +# REBO2 Brenner potential modified from CH.airebo +# Cite as D. W. Brenner, O. A. Shenderova, J. A. Harrison, S. J. Stuart, B. Ni, and S. B. Sinnott, +# "A second- generation reactive empirical bond order (rebo) potential energy expression for hydrocarbons.", +# J. Phys. Cond. Mat., 14:783, 2002. + +1.7 rcmin_CC +1.3 rcmin_CH +1.1 rcmin_HH +2.0 rcmax_CC +1.8 rcmax_CH +1.7 rcmax_HH +2.0 rcmaxp_CC +1.6 rcmaxp_CH +1.7 rcmaxp_HH +0.1 smin +2.0 Nmin +3.0 Nmax +3.2 NCmin +3.7 NCmax +0.3134602960833 Q_CC +0.340775728 Q_CH +0.370471487045 Q_HH +4.7465390606595 alpha_CC +4.10254983 alpha_CH +3.536298648 alpha_HH +10953.544162170 A_CC +149.94098723 A_CH +32.817355747 A_HH +12388.79197798 BIJc_CC1 +17.56740646509 BIJc_CC2 +30.71493208065 BIJc_CC3 +32.3551866587 BIJc_CH1 +0.0 BIJc_CH2 +0.0 BIJc_CH3 +29.632593 BIJc_HH1 +0.0 BIJc_HH2 +0.0 BIJc_HH3 +4.7204523127 Beta_CC1 +1.4332132499 Beta_CC2 +1.3826912506 Beta_CC3 +1.434458059249837 Beta_CH1 +0.0 Beta_CH2 +0.0 Beta_CH3 +1.71589217 Beta_HH1 +1.0 Beta_HH2 +1.0 Beta_HH3 +0.0 rho_CC +1.09 rho_CH +0.7415887 rho_HH +3.4 rcLJmin_CC +3.025 rcLJmin_CH +2.65 rcLJmin_HH +3.816370964 rcLJmax_CC +3.395447696 rcLJmax_CH +2.974524428 rcLJmax_HH +0.77 bLJmin_CC +0.75 bLJmin_CH +0.32 bLJmin_HH +0.81 bLJmax_CC +0.9 bLJmax_CH +0.42 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index 4502bd9a82..e3c5a1627b 100644 --- a/src/MANYBODY/pair_airebo.cpp +++ b/src/MANYBODY/pair_airebo.cpp @@ -50,7 +50,8 @@ using namespace MathSpecial; /* ---------------------------------------------------------------------- */ -PairAIREBO::PairAIREBO(LAMMPS *lmp) : Pair(lmp) +PairAIREBO::PairAIREBO(LAMMPS *lmp) + : Pair(lmp), variant(AIREBO) { single_enable = 0; restartinfo = 0; @@ -168,10 +169,6 @@ void PairAIREBO::settings(int narg, char **arg) sigwid = sigcut - sigmin; } - // this one parameter for C-C interactions is different in AIREBO vs REBO - // see Favata, Micheletti, Ryu, Pugno, Comp Phys Comm (2016) - - PCCf_2_0 = -0.0276030; } /* ---------------------------------------------------------------------- @@ -3376,14 +3373,38 @@ void PairAIREBO::read_file(char *filename) fp = force->open_potential(filename); if (fp == NULL) { char str[128]; - if (morseflag) - snprintf(str,128,"Cannot open AIREBO-M potential file %s",filename); - else + switch (variant) { + + case AIREBO: snprintf(str,128,"Cannot open AIREBO potential file %s",filename); + break; + + case REBO_2: + snprintf(str,128,"Cannot open REBO2 potential file %s",filename); + break; + + case AIREBO_M: + snprintf(str,128,"Cannot open AIREBO-M potential file %s",filename); + break; + + default: + snprintf(str,128,"Unknown REBO style variant %d",variant); + } error->one(FLERR,str); } - // skip initial comment lines + // skip initial comment line and check for potential file style identifier comment + + fgets(s,MAXLINE,fp); + fgets(s,MAXLINE,fp); + + if (((variant == AIREBO) && (strncmp(s,"# AIREBO ",9) != 0)) + || ((variant == REBO_2) && (strncmp(s,"# REBO2 ",8) != 0)) + || ((variant == AIREBO_M) && (strncmp(s,"# AIREBO-M ",11) != 0))) { + error->one(FLERR,"Potential file does not match AIREBO/REBO style variant"); + } + + // skip remaining comments while (1) { utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); @@ -4502,19 +4523,18 @@ void PairAIREBO::spline_init() // this one parameter for C-C interactions is different in REBO vs AIREBO // see Favata, Micheletti, Ryu, Pugno, Comp Phys Comm (2016) - PCCf[2][0] = PCCf_2_0; - + PCCf[2][0] = -0.0276030; PCCf[2][1] = 0.00317953083; - PCHf[0][1] = 0.209336733; - PCHf[0][2] = -0.0644496154; - PCHf[0][3] = -0.303927546; + PCHf[0][1] = 0.2093367328250380; + PCHf[0][2] = -0.064449615432525; + PCHf[0][3] = -0.303927546346162; PCHf[1][0] = 0.010; - PCHf[1][1] = -0.125123401; - PCHf[1][2] = -0.298905246; - PCHf[2][0] = -0.122042146; - PCHf[2][1] = -0.300529172; - PCHf[3][0] = -0.307584705; + PCHf[1][1] = -0.1251234006287090; + PCHf[1][2] = -0.298905245783; + PCHf[2][0] = -0.1220421462782555; + PCHf[2][1] = -0.3005291724067579; + PCHf[3][0] = -0.307584705066; for (int nH = 0; nH < 4; nH++) { for (int nC = 0; nC < 4; nC++) { diff --git a/src/MANYBODY/pair_airebo.h b/src/MANYBODY/pair_airebo.h index c7c9b07357..8e92807afb 100644 --- a/src/MANYBODY/pair_airebo.h +++ b/src/MANYBODY/pair_airebo.h @@ -38,10 +38,12 @@ class PairAIREBO : public Pair { double init_one(int, int); double memory_usage(); - protected: + enum { AIREBO, REBO_2, AIREBO_M }; // for telling class variants apart in shared code + +protected: int *map; // 0 (C), 1 (H), or -1 (NULL) for each type - int me; + int me,variant; int ljflag,torflag; // 0/1 if LJ/Morse,torsion terms included int morseflag; // 1 if Morse instead of LJ for non-bonded @@ -84,7 +86,6 @@ class PairAIREBO : public Pair { // spline knot values - double PCCf_2_0; double PCCf[5][5],PCCdfdx[5][5],PCCdfdy[5][5],PCHf[5][5]; double PCHdfdx[5][5],PCHdfdy[5][5]; double piCCf[5][5][11],piCCdfdx[5][5][11]; @@ -120,7 +121,7 @@ class PairAIREBO : public Pair { void Spbicubic_patch_adjust(double *, double, double, char); void Spbicubic_patch_coeffs(double, double, double, double, double *, double *, double *, double *); - void spline_init(); + virtual void spline_init(); void allocate(); diff --git a/src/MANYBODY/pair_airebo_morse.cpp b/src/MANYBODY/pair_airebo_morse.cpp index b501ed0982..a39f7df82e 100644 --- a/src/MANYBODY/pair_airebo_morse.cpp +++ b/src/MANYBODY/pair_airebo_morse.cpp @@ -19,7 +19,9 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairAIREBOMorse::PairAIREBOMorse(LAMMPS *lmp) : PairAIREBO(lmp) {} +PairAIREBOMorse::PairAIREBOMorse(LAMMPS *lmp) : PairAIREBO(lmp) { + variant = AIREBO_M; +} /* ---------------------------------------------------------------------- global settings diff --git a/src/MANYBODY/pair_rebo.cpp b/src/MANYBODY/pair_rebo.cpp index 1f31c0b0cd..e07a1b3495 100644 --- a/src/MANYBODY/pair_rebo.cpp +++ b/src/MANYBODY/pair_rebo.cpp @@ -18,7 +18,9 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairREBO::PairREBO(LAMMPS *lmp) : PairAIREBO(lmp) {} +PairREBO::PairREBO(LAMMPS *lmp) : PairAIREBO(lmp) { + variant = REBO_2; +} /* ---------------------------------------------------------------------- global settings @@ -30,9 +32,35 @@ void PairREBO::settings(int narg, char **/*arg*/) cutlj = 0.0; ljflag = torflag = 0; - - // this one parameter for C-C interactions is different in REBO vs AIREBO - // see Favata, Micheletti, Ryu, Pugno, Comp Phys Comm (2016) - - PCCf_2_0 = 0.0; +} + +/* ---------------------------------------------------------------------- + initialize spline knot values +------------------------------------------------------------------------- */ + +void PairREBO::spline_init() { + PairAIREBO::spline_init(); + + PCCf[0][2] = 0.007860700254745; + PCCf[0][3] = 0.016125364564267; + PCCf[1][1] = 0.003026697473481; + PCCf[1][2] = 0.006326248241119; + PCCf[2][0] = 0.; + PCCf[2][1] = 0.003179530830731; + + for (int nH = 0; nH < 4; nH++) { + for (int nC = 0; nC < 4; nC++) { + double y[4] = {0}, y1[4] = {0}, y2[4] = {0}; + y[0] = PCCf[nC][nH]; + y[1] = PCCf[nC][nH+1]; + y[2] = PCCf[nC+1][nH]; + y[3] = PCCf[nC+1][nH+1]; + Spbicubic_patch_coeffs(nC, nC+1, nH, nH+1, y, y1, y2, &pCC[nC][nH][0]); + y[0] = PCHf[nC][nH]; + y[1] = PCHf[nC][nH+1]; + y[2] = PCHf[nC+1][nH]; + y[3] = PCHf[nC+1][nH+1]; + Spbicubic_patch_coeffs(nC, nC+1, nH, nH+1, y, y1, y2, &pCH[nC][nH][0]); + } + } } diff --git a/src/MANYBODY/pair_rebo.h b/src/MANYBODY/pair_rebo.h index be1e1f0b55..9c1a12d4de 100644 --- a/src/MANYBODY/pair_rebo.h +++ b/src/MANYBODY/pair_rebo.h @@ -28,6 +28,7 @@ class PairREBO : public PairAIREBO { public: PairREBO(class LAMMPS *); void settings(int, char **); + void spline_init(); }; } diff --git a/src/USER-INTEL/pair_airebo_intel.h b/src/USER-INTEL/pair_airebo_intel.h index 95e054fc0f..675fda8fe3 100644 --- a/src/USER-INTEL/pair_airebo_intel.h +++ b/src/USER-INTEL/pair_airebo_intel.h @@ -27,7 +27,6 @@ PairStyle(airebo/intel,PairAIREBOIntel) #include "pair.h" #include "fix_intel.h" #include "pair_airebo.h" -//#include "airebo_common.h" namespace LAMMPS_NS { diff --git a/src/USER-INTEL/pair_airebo_morse_intel.cpp b/src/USER-INTEL/pair_airebo_morse_intel.cpp index 21de29e1a7..f68e299fa0 100644 --- a/src/USER-INTEL/pair_airebo_morse_intel.cpp +++ b/src/USER-INTEL/pair_airebo_morse_intel.cpp @@ -23,7 +23,9 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ PairAIREBOMorseIntel::PairAIREBOMorseIntel(LAMMPS *lmp) - : PairAIREBOIntel(lmp) {} + : PairAIREBOIntel(lmp) { + variant = AIREBO_M; +} /* ---------------------------------------------------------------------- global settings diff --git a/src/USER-INTEL/pair_rebo_intel.cpp b/src/USER-INTEL/pair_rebo_intel.cpp index b7cc3d1c71..d067005cfd 100644 --- a/src/USER-INTEL/pair_rebo_intel.cpp +++ b/src/USER-INTEL/pair_rebo_intel.cpp @@ -22,7 +22,9 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairREBOIntel::PairREBOIntel(LAMMPS *lmp) : PairAIREBOIntel(lmp) {} +PairREBOIntel::PairREBOIntel(LAMMPS *lmp) : PairAIREBOIntel(lmp) { + variant = REBO_2; +} /* ---------------------------------------------------------------------- global settings @@ -34,9 +36,4 @@ void PairREBOIntel::settings(int narg, char ** /* arg */) cutlj = 0.0; ljflag = torflag = 0; - // - // this one parameter for C-C interactions is different in REBO vs AIREBO - // see Favata, Micheletti, Ryu, Pugno, Comp Phys Comm (2016) - - PCCf_2_0 = 0.0; } diff --git a/src/USER-OMP/pair_airebo_morse_omp.cpp b/src/USER-OMP/pair_airebo_morse_omp.cpp index b923775a27..5d5ac0b885 100644 --- a/src/USER-OMP/pair_airebo_morse_omp.cpp +++ b/src/USER-OMP/pair_airebo_morse_omp.cpp @@ -19,7 +19,9 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairAIREBOMorseOMP::PairAIREBOMorseOMP(LAMMPS *lmp) : PairAIREBOOMP(lmp) {} +PairAIREBOMorseOMP::PairAIREBOMorseOMP(LAMMPS *lmp) : PairAIREBOOMP(lmp) { + variant = AIREBO_M; +} /* ---------------------------------------------------------------------- global settings diff --git a/src/USER-OMP/pair_rebo_omp.cpp b/src/USER-OMP/pair_rebo_omp.cpp index 2b58b45b53..bd98c6426c 100644 --- a/src/USER-OMP/pair_rebo_omp.cpp +++ b/src/USER-OMP/pair_rebo_omp.cpp @@ -18,7 +18,9 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairREBOOMP::PairREBOOMP(LAMMPS *lmp) : PairAIREBOOMP(lmp) {} +PairREBOOMP::PairREBOOMP(LAMMPS *lmp) : PairAIREBOOMP(lmp) { + variant = REBO_2; +} /* ---------------------------------------------------------------------- global settings @@ -31,3 +33,36 @@ void PairREBOOMP::settings(int narg, char ** /* arg */) cutlj = 0.0; ljflag = torflag = 0; } + +/* ---------------------------------------------------------------------- + initialize spline knot values +------------------------------------------------------------------------- */ + +void PairREBOOMP::spline_init() { + PairAIREBO::spline_init(); + + int i,j,k; + + PCCf[0][2] = 0.007860700254745; + PCCf[0][3] = 0.016125364564267; + PCCf[1][1] = 0.003026697473481; + PCCf[1][2] = 0.006326248241119; + PCCf[2][0] = 0.; + PCCf[2][1] = 0.003179530830731; + + for (int nH = 0; nH < 4; nH++) { + for (int nC = 0; nC < 4; nC++) { + double y[4] = {0}, y1[4] = {0}, y2[4] = {0}; + y[0] = PCCf[nC][nH]; + y[1] = PCCf[nC][nH+1]; + y[2] = PCCf[nC+1][nH]; + y[3] = PCCf[nC+1][nH+1]; + Spbicubic_patch_coeffs(nC, nC+1, nH, nH+1, y, y1, y2, &pCC[nC][nH][0]); + y[0] = PCHf[nC][nH]; + y[1] = PCHf[nC][nH+1]; + y[2] = PCHf[nC+1][nH]; + y[3] = PCHf[nC+1][nH+1]; + Spbicubic_patch_coeffs(nC, nC+1, nH, nH+1, y, y1, y2, &pCH[nC][nH][0]); + } + } +} diff --git a/src/USER-OMP/pair_rebo_omp.h b/src/USER-OMP/pair_rebo_omp.h index 9ff28a260b..ef837f33df 100644 --- a/src/USER-OMP/pair_rebo_omp.h +++ b/src/USER-OMP/pair_rebo_omp.h @@ -28,6 +28,8 @@ class PairREBOOMP : public PairAIREBOOMP { public: PairREBOOMP(class LAMMPS *); virtual void settings(int, char **); + protected: + void spline_init(); }; }