LAMMPS (23 Jun 2022 - Update 1) using 1 OpenMP thread(s) per MPI task units real dimension 3 boundary p p p atom_style atomic variable n_steps_eq equal "1000000" variable n_steps_run equal "1000000" variable sigma equal "3.405" variable gauss_cutoff equal ${sigma}*3.5 variable gauss_cutoff equal 3.405*3.5 #gc2 variable a1 equal "−7.00000000" WARNING: Detected non-ASCII characters in input. Will try to continue by replacing with ASCII equivalents where known. (src/input.cpp:436) variable b1 equal "0.23052427" variable a2 equal "1.98153107" variable b2 equal "0.10797192" lattice fcc ${lattice_const} lattice fcc 8.07 Lattice spacing in x,y,z = 8.07 8.07 8.07 region simbox block 0 13 0 13 0 13 #lattice units create_box 1 simbox Created orthogonal box = (0 0 0) to (104.91 104.91 104.91) 2 by 4 by 4 MPI processor grid create_atoms 1 box Created 8788 atoms using lattice units in orthogonal box = (0 0 0) to (104.91 104.91 104.91) create_atoms CPU = 0.001 seconds mass 1 39.948 velocity all create ${temperature} 123456789 velocity all create 60.0 123456789 pair_style hybrid/overlay gauss ${gauss_cutoff} gauss ${gauss_cutoff} pair_style hybrid/overlay gauss 11.9175 gauss ${gauss_cutoff} pair_style hybrid/overlay gauss 11.9175 gauss 11.9175 pair_coeff 1 1 gauss 1 ${a1} ${b1} pair_coeff 1 1 gauss 1 -7 ${b1} pair_coeff 1 1 gauss 1 -7 0.23052427 pair_coeff 1 1 gauss 2 ${a2} ${b2} pair_coeff 1 1 gauss 2 1.98153107 ${b2} pair_coeff 1 1 gauss 2 1.98153107 0.10797192 timestep 4 #compute force all property/atom fx fy fz fix 1 all nvt temp ${temperature} ${temperature} $(100.0*dt) fix 1 all nvt temp 60.0 ${temperature} $(100.0*dt) fix 1 all nvt temp 60.0 60.0 $(100.0*dt) fix 1 all nvt temp 60.0 60.0 400 #equilibrate dump 1 all xyz 10000 ${out_path}/T=${temperature}_eq.xyz dump 1 all xyz 10000 out_tempseries/a=8.07/T=${temperature}_eq.xyz dump 1 all xyz 10000 out_tempseries/a=8.07/T=60.0_eq.xyz thermo_style yaml thermo ${n_steps_eq} thermo 1000000 run ${n_steps_eq} run 1000000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.9175 ghost atom cutoff = 13.9175 binsize = 6.95875, bins = 16 16 16 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair gauss, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair gauss, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 4.54 | 4.546 | 4.55 Mbytes --- keywords: ['Step', 'Temp', 'KinEng', 'PotEng', 'E_bond', 'E_angle', 'E_dihed', 'E_impro', 'E_vdwl', 'E_coul', 'E_long', 'Press', ] data: - [0, 60, 1571.542674561, -2954.36983433075, 0, 0, 0, 0, -2954.36983433075, 0, 0, -324.919250230202, ] - [1000000, 59.3772735752315, 1555.23198870932, -10542.0245468976, 0, 0, 0, 0, -10542.0245468976, 0, 0, -5.50442616171242, ] ... Loop time of 9473.73 on 32 procs for 1000000 steps with 8788 atoms Performance: 36.480 ns/day, 0.658 hours/ns, 105.555 timesteps/s 100.0% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5207 | 1758.5 | 9019.1 |6465.7 | 18.56 Neigh | 0.12903 | 16.121 | 85.874 | 619.1 | 0.17 Comm | 339.3 | 4730.1 | 9024.7 |4259.4 | 49.93 Output | 0.23915 | 0.27535 | 0.30176 | 3.0 | 0.00 Modify | 21.148 | 2956.9 | 9068.9 |6181.5 | 31.21 Other | | 11.82 | | | 0.12 Nlocal: 274.625 ave 1148 max 0 min Histogram: 19 2 3 0 0 0 2 2 2 2 Nghost: 1512.56 ave 4071 max 83 min Histogram: 6 7 3 4 4 0 2 4 0 2 Neighs: 39838.6 ave 205580 max 0 min Histogram: 20 4 0 0 2 1 1 2 0 2 Total # of neighbors = 1274835 Ave neighs/atom = 145.06543 Neighbor list builds = 20256 Dangerous builds = 0 #mdrun compute srdf all rdf 80 1 1 fix myfix1 all ave/time 100 5000 ${n_steps_run} c_srdf[1] c_srdf[2] c_srdf[3] file ${out_path}/rdf_T=${temperature}.txt mode vector fix myfix1 all ave/time 100 5000 1000000 c_srdf[1] c_srdf[2] c_srdf[3] file ${out_path}/rdf_T=${temperature}.txt mode vector fix myfix1 all ave/time 100 5000 1000000 c_srdf[1] c_srdf[2] c_srdf[3] file out_tempseries/a=8.07/rdf_T=${temperature}.txt mode vector fix myfix1 all ave/time 100 5000 1000000 c_srdf[1] c_srdf[2] c_srdf[3] file out_tempseries/a=8.07/rdf_T=60.0.txt mode vector dump 2 all xyz 10000 ${out_path}/T=${temperature}_run.xyz dump 2 all xyz 10000 out_tempseries/a=8.07/T=${temperature}_run.xyz dump 2 all xyz 10000 out_tempseries/a=8.07/T=60.0_run.xyz thermo_style yaml thermo 1000 run ${n_steps_run} run 1000000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.9175 ghost atom cutoff = 13.9175 binsize = 6.95875, bins = 16 16 16 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) pair gauss, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair gauss, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (3) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 5.649 | 5.911 | 7.345 Mbytes --- keywords: ['Step', 'Temp', 'KinEng', 'PotEng', 'E_bond', 'E_angle', 'E_dihed', 'E_impro', 'E_vdwl', 'E_coul', 'E_long', 'Press', ] data: - [1000000, 59.3772735752315, 1555.23198870932, -10542.0245468975, 0, 0, 0, 0, -10542.0245468975, 0, 0, -5.50442616171245, ] - [1001000, 59.8326478954085, 1567.15932499361, -10514.9959689852, 0, 0, 0, 0, -10514.9959689852, 0, 0, -9.24031864961988, ] - [1002000, 60.2349131121102, 1577.69560756925, -10538.432762391, 0, 0, 0, 0, -10538.432762391, 0, 0, -9.0593580252762, ] - [1003000, 60.3954953752949, 1581.90163889212, -10530.3185063662, 0, 0, 0, 0, -10530.3185063662, 0, 0, -7.71429869567964, ] - [1004000, 61.0799847978611, 1599.83004452293, -10554.4578311947, 0, 0, 0, 0, -10554.4578311947, 0, 0, -2.36911653122809, ] - [1005000, 59.5675545129242, 1560.21589893832, -10540.3593893949, 0, 0, 0, 0, -10540.3593893949, 0, 0, -4.33269604689677, ] - [1006000, 60.3408907168656, 1580.47141304293, -10532.6422152993, 0, 0, 0, 0, -10532.6422152993, 0, 0, -8.83519294826631, ] - [1007000, 59.1560438732088, 1549.43745674917, -10531.6605739987, 0, 0, 0, 0, -10531.6605739987, 0, 0, -11.0426108448589, ] - [1008000, 59.7234657602914, 1564.29958524968, -10547.5840716727, 0, 0, 0, 0, -10547.5840716727, 0, 0, -6.78855786650405, ] - [1009000, 60.3241194332558, 1580.0321332446, -10550.5882021838, 0, 0, 0, 0, -10550.5882021838, 0, 0, -0.483933706708063, ] - [1010000, 60.1123074623168, 1574.48427405604, -10543.076578763, 0, 0, 0, 0, -10543.076578763, 0, 0, -4.80808422425404, ] - [1011000, 59.7511746119675, 1565.02534596421, -10520.2840409194, 0, 0, 0, 0, -10520.2840409194, 0, 0, -12.058063283164, ] - [1012000, 60.6060840794489, 1587.41745781476, -10518.2752056514, 0, 0, 0, 0, -10518.2752056514, 0, 0, -7.42459590474263, ] - [1013000, 60.2373516125253, 1577.75947769366, -10542.3427850891, 0, 0, 0, 0, -10542.3427850891, 0, 0, -4.8186760725246, ] - [1014000, 59.5261722607834, 1559.13199935151, -10550.2915992853, 0, 0, 0, 0, -10550.2915992853, 0, 0, -3.12744059378636, ] - [1015000, 59.5285089650124, 1559.19320319173, -10551.4877100526, 0, 0, 0, 0, -10551.4877100526, 0, 0, -6.52498805583912, ] - [1016000, 59.9128574925362, 1569.26020507354, -10546.8998444734, 0, 0, 0, 0, -10546.8998444734, 0, 0, -8.64677526712307, ] - [1017000, 59.4884694604254, 1558.14447335629, -10517.9123197922, 0, 0, 0, 0, -10517.9123197922, 0, 0, -7.78469614353025, ] - [1018000, 60.5338011171744, 1585.52419515046, -10528.5828655833, 0, 0, 0, 0, -10528.5828655833, 0, 0, -5.12381974019227, ] - [1019000, 60.0519655525408, 1572.90377595142, -10550.2147463947, 0, 0, 0, 0, -10550.2147463947, 0, 0, -4.2591619495632, ] - [1020000, 60.2792506913358, 1578.85691419992, -10547.4834141622, 0, 0, 0, 0, -10547.4834141622, 0, 0, -5.19036228960172, ] - [1021000, 59.7275685552068, 1564.40704720459, -10520.1978200295, 0, 0, 0, 0, -10520.1978200295, 0, 0, -11.0359481876415, ] - [1022000, 59.3012522847526, 1553.24081033995, -10539.3451070142, 0, 0, 0, 0, -10539.3451070142, 0, 0, -9.59430054624976, ] - [1023000, 60.3340115580332, 1580.2912315151, -10563.9645532511, 0, 0, 0, 0, -10563.9645532511, 0, 0, -4.51548322174505, ] - [1024000, 59.4883667444272, 1558.14178298005, -10528.7401537374, 0, 0, 0, 0, -10528.7401537374, 0, 0, -2.75911366339233, ] - [1025000, 59.8682975390796, 1568.09307393298, -10550.5101579591, 0, 0, 0, 0, -10550.5101579591, 0, 0, -6.20341841227893, ] - [1026000, 59.8210847370067, 1566.85645837893, -10528.928117218, 0, 0, 0, 0, -10528.928117218, 0, 0, -11.6521202815309, ] - [1027000, 60.0346718257273, 1572.45081212326, -10525.3362187162, 0, 0, 0, 0, -10525.3362187162, 0, 0, -8.88151597659257, ] - [1028000, 60.793652662622, 1592.33032502916, -10531.1214173062, 0, 0, 0, 0, -10531.1214173062, 0, 0, -4.37293933555328, ] - [1029000, 60.5271420513903, 1585.34977838292, -10550.8490811958, 0, 0, 0, 0, -10550.8490811958, 0, 0, -1.07184614635773, ] - [1030000, 59.4143852921633, 1556.20403282407, -10512.5093798009, 0, 0, 0, 0, -10512.5093798009, 0, 0, -8.93036378669455, ] - [1031000, 59.4192308350538, 1556.33094911463, -10501.0407941322, 0, 0, 0, 0, -10501.0407941322, 0, 0, -9.7188243085171, ] - [1032000, 60.4612034194172, 1583.62268881546, -10527.1791711223, 0, 0, 0, 0, -10527.1791711223, 0, 0, -6.59501911286385, ] - [1033000, 60.0010762770167, 1571.57086481536, -10539.420527859, 0, 0, 0, 0, -10539.420527859, 0, 0, -1.90803823355913, ] - [1034000, 60.021702036224, 1572.11110249518, -10547.8466238148, 0, 0, 0, 0, -10547.8466238148, 0, 0, -4.94412485134908, ] - [1035000, 59.9694419661117, 1570.74228698923, -10517.0456829353, 0, 0, 0, 0, -10517.0456829353, 0, 0, -10.557846206404, ] - [1036000, 59.445707212262, 1557.02442839214, -10515.2691310216, 0, 0, 0, 0, -10515.2691310216, 0, 0, -10.5787993657075, ] - [1037000, 60.419347560519, 1582.52638434148, -10539.0070571367, 0, 0, 0, 0, -10539.0070571367, 0, 0, -6.69430502013102, ] - [1038000, 59.9518448029181, 1570.28137544073, -10553.0356775766, 0, 0, 0, 0, -10553.0356775766, 0, 0, -0.728849781466612, ] - [1039000, 59.5002087990746, 1558.45195455059, -10537.2730420012, 0, 0, 0, 0, -10537.2730420012, 0, 0, -3.99362328667731, ] - [1040000, 60.3932674803191, 1581.84328502497, -10526.5240133142, 0, 0, 0, 0, -10526.5240133142, 0, 0, -8.70707164154275, ] - [1041000, 60.8186369501261, 1592.98472292926, -10514.9706270639, 0, 0, 0, 0, -10514.9706270639, 0, 0, -9.07900283085275, ] - [1042000, 60.1736841771651, 1576.09187616618, -10539.4514460112, 0, 0, 0, 0, -10539.4514460112, 0, 0, -7.05612032803857, ] - [1043000, 60.0694701485963, 1573.36226294645, -10548.5030422073, 0, 0, 0, 0, -10548.5030422073, 0, 0, -2.34740404149312, ] - [1044000, 60.2361848678723, 1577.72891787678, -10543.1414587228, 0, 0, 0, 0, -10543.1414587228, 0, 0, -3.49521539068413, ] - [1045000, 60.3532818725361, 1580.79596687499, -10550.6778322803, 0, 0, 0, 0, -10550.6778322803, 0, 0, -9.27527247809321, ] - [1046000, 60.3183540105974, 1579.88112311553, -10512.1371466088, 0, 0, 0, 0, -10512.1371466088, 0, 0, -11.0540680354999, ] - [1047000, 59.8881983077683, 1568.61432238716, -10547.6566914431, 0, 0, 0, 0, -10547.6566914431, 0, 0, -1.62385212067242, ] - [1048000, 58.9589254226713, 1544.27445579979, -10531.4266302866, 0, 0, 0, 0, -10531.4266302866, 0, 0, -6.82315018642182, ] - [1049000, 60.3029592729635, 1579.4778983296, -10548.6285330437, 0, 0, 0, 0, -10548.6285330437, 0, 0, -5.83430215001141, ] - [1050000, 60.5113005189582, 1584.9348509788, -10542.7995828553, 0, 0, 0, 0, -10542.7995828553, 0, 0, -10.3296646991872, ] - [1051000, 60.5050321630195, 1584.77066783118, -10538.2622671772, 0, 0, 0, 0, -10538.2622671772, 0, 0, -8.53113451896019, ] - [1052000, 60.7743090527157, 1591.82366988836, -10552.8454657202, 0, 0, 0, 0, -10552.8454657202, 0, 0, -4.19085283866768, ] - [1053000, 59.3858631691167, 1555.45697059845, -10540.774887529, 0, 0, 0, 0, -10540.774887529, 0, 0, -6.01242690659894, ] - 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Loop time of 9640.62 on 32 procs for 1000000 steps with 8788 atoms Performance: 35.848 ns/day, 0.669 hours/ns, 103.728 timesteps/s 100.0% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2323 | 1776.3 | 9017.9 |6602.8 | 18.43 Neigh | 0.036939 | 16.291 | 86.86 | 632.0 | 0.17 Comm | 335.28 | 4738.5 | 9180.5 |4374.4 | 49.15 Output | 0.64417 | 0.64583 | 0.67097 | 0.6 | 0.01 Modify | 45.48 | 3096.7 | 9291.6 |6237.3 | 32.12 Other | | 12.18 | | | 0.13 Nlocal: 274.625 ave 1138 max 0 min Histogram: 17 5 2 0 0 2 0 1 3 2 Nghost: 1506.94 ave 4031 max 54 min Histogram: 6 7 3 4 4 0 2 3 1 2 Neighs: 39470.4 ave 201414 max 0 min Histogram: 20 4 0 1 1 0 2 2 0 2 Total # of neighbors = 1263052 Ave neighs/atom = 143.72462 Neighbor list builds = 20234 Dangerous builds = 0 Total wall time: 5:18:34