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 = 0.005 seconds mass 1 39.948 velocity all create ${temperature} 123456789 velocity all create 180.0 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 180.0 ${temperature} $(100.0*dt) fix 1 all nvt temp 180.0 180.0 $(100.0*dt) fix 1 all nvt temp 180.0 180.0 400 #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=180.0_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, 180, 4714.628023683, -2954.36983433075, 0, 0, 0, 0, -2954.36983433075, 0, 0, -200.485450011059, ] - [1000000, 179.02416159607, 4689.0684954288, -4274.9311119777, 0, 0, 0, 0, -4274.9311119777, 0, 0, 61.6987517069929, ] ... Loop time of 2528.04 on 32 procs for 1000000 steps with 8788 atoms Performance: 136.707 ns/day, 0.176 hours/ns, 395.563 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 | 267.13 | 682.17 | 2042.8 |1743.3 | 26.98 Neigh | 8.3968 | 16.116 | 40.182 | 204.4 | 0.64 Comm | 397.51 | 1516.4 | 1982.8 |1041.8 | 59.99 Output | 0.15584 | 0.18541 | 0.20859 | 3.2 | 0.01 Modify | 26.125 | 306.74 | 914.74 |1819.0 | 12.13 Other | | 6.387 | | | 0.25 Nlocal: 274.625 ave 445 max 164 min Histogram: 4 8 3 3 4 3 1 1 3 2 Nghost: 1533.06 ave 2030 max 1055 min Histogram: 4 3 1 6 1 3 5 4 3 2 Neighs: 14947.3 ave 36143 max 4632 min Histogram: 9 5 4 4 2 2 0 3 1 2 Total # of neighbors = 478313 Ave neighs/atom = 54.42797 Neighbor list builds = 35585 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=180.0.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=180.0_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) = 5.609 | 5.637 | 5.68 Mbytes --- keywords: ['Step', 'Temp', 'KinEng', 'PotEng', 'E_bond', 'E_angle', 'E_dihed', 'E_impro', 'E_vdwl', 'E_coul', 'E_long', 'Press', ] data: - [1000000, 179.02416159607, 4689.0684954288, -4274.9311119777, 0, 0, 0, 0, -4274.9311119777, 0, 0, 61.698751706993, ] - [1001000, 177.941291914659, 4660.7055635067, -4297.91192868773, 0, 0, 0, 0, -4297.91192868773, 0, 0, 57.9490229038097, ] - [1002000, 180.048992583584, 4715.91125594699, -4342.20754467109, 0, 0, 0, 0, -4342.20754467109, 0, 0, 59.3497395587986, ] - [1003000, 180.782143598835, 4735.11422440306, -4325.53621723978, 0, 0, 0, 0, -4325.53621723978, 0, 0, 62.5556434998328, ] - [1004000, 179.453251851236, 4700.30738954934, -4273.05003585866, 0, 0, 0, 0, -4273.05003585866, 0, 0, 61.1339676019509, ] - [1005000, 179.451318911617, 4700.25676126435, -4305.43991027241, 0, 0, 0, 0, -4305.43991027241, 0, 0, 65.7407154993588, ] - [1006000, 182.598288262761, 4782.68337177867, -4343.52307167816, 0, 0, 0, 0, -4343.52307167816, 0, 0, 63.7747740266164, ] - [1007000, 180.816651471447, 4736.01806764336, -4311.02783119446, 0, 0, 0, 0, -4311.02783119446, 0, 0, 62.8342685577122, ] - [1008000, 179.417156991898, 4699.36197935296, -4293.51480454964, 0, 0, 0, 0, -4293.51480454964, 0, 0, 64.8590084835387, ] - [1009000, 179.292820827053, 4696.10531953554, -4260.8503759944, 0, 0, 0, 0, -4260.8503759944, 0, 0, 61.979937320126, ] - [1010000, 180.28278397797, 4722.03480850071, -4232.62372903394, 0, 0, 0, 0, -4232.62372903394, 0, 0, 64.1587472609991, ] - [1011000, 180.844327165257, 4736.74295987455, -4248.63485061409, 0, 0, 0, 0, -4248.63485061409, 0, 0, 64.9861295141143, ] - [1012000, 181.011590348738, 4741.1239803866, -4208.63918360047, 0, 0, 0, 0, -4208.63918360047, 0, 0, 67.4066255760552, ] - [1013000, 181.527648972602, 4754.64078288623, -4260.67527696512, 0, 0, 0, 0, -4260.67527696512, 0, 0, 62.5477302008937, ] - [1014000, 178.679829755015, 4680.04962572167, -4288.30751630093, 0, 0, 0, 0, -4288.30751630093, 0, 0, 61.3935138405058, ] - [1015000, 177.680723148664, 4653.88064791639, -4272.83358271245, 0, 0, 0, 0, -4272.83358271245, 0, 0, 58.6116546998452, ] - [1016000, 181.754882379366, 4760.59256614982, -4299.42349912894, 0, 0, 0, 0, -4299.42349912894, 0, 0, 63.3599364960339, ] - [1017000, 180.280658387422, 4721.9791342298, -4279.24764166253, 0, 0, 0, 0, -4279.24764166253, 0, 0, 62.3430294062679, ] - [1018000, 180.291632984631, 4722.26658502728, -4299.26572031539, 0, 0, 0, 0, -4299.26572031539, 0, 0, 60.6718270192939, ] - [1019000, 179.925019162148, 4712.66409724202, -4269.92420339446, 0, 0, 0, 0, -4269.92420339446, 0, 0, 58.3887487824893, ] - [1020000, 178.311222969179, 4670.39493748711, -4296.48826804374, 0, 0, 0, 0, -4296.48826804374, 0, 0, 58.7765645252466, ] - [1021000, 178.171801689276, 4666.74316263527, -4260.79490159536, 0, 0, 0, 0, -4260.79490159536, 0, 0, 64.4339367000063, ] - [1022000, 178.493694212439, 4675.17429324815, -4308.2760980677, 0, 0, 0, 0, -4308.2760980677, 0, 0, 59.8414740060654, ] - [1023000, 178.807805445573, 4683.40161337197, -4294.42842524882, 0, 0, 0, 0, -4294.42842524882, 0, 0, 61.4004545518342, ] - [1024000, 181.349966783863, 4749.986863851, -4343.09599362148, 0, 0, 0, 0, -4343.09599362148, 0, 0, 63.199109273169, ] - [1025000, 181.517373669963, 4754.37164827636, -4425.53999885814, 0, 0, 0, 0, -4425.53999885814, 0, 0, 61.8915599071779, ] - [1026000, 180.653477757757, 4731.74416006953, -4431.55462155327, 0, 0, 0, 0, -4431.55462155327, 0, 0, 62.453137844877, ] - [1027000, 180.974411865898, 4740.15018751394, -4433.19306266849, 0, 0, 0, 0, -4433.19306266849, 0, 0, 63.1176712763603, ] - [1028000, 180.492144337096, 4727.51845414617, -4424.45058700481, 0, 0, 0, 0, -4424.45058700481, 0, 0, 63.0171419093193, ] - [1029000, 178.773560003262, 4682.50464380531, -4398.88640231174, 0, 0, 0, 0, -4398.88640231174, 0, 0, 56.9146264660767, ] - [1030000, 176.219980501603, 4615.62032447626, -4411.72192854109, 0, 0, 0, 0, -4411.72192854109, 0, 0, 58.6553674785888, ] - [1031000, 177.740077004996, 4655.43526655184, -4359.01791187879, 0, 0, 0, 0, -4359.01791187879, 0, 0, 63.9218587504518, ] - [1032000, 179.983341617042, 4714.1917010212, -4420.9156794057, 0, 0, 0, 0, -4420.9156794057, 0, 0, 61.1093300779126, ] - [1033000, 178.573615114471, 4677.26761171703, -4383.75977883412, 0, 0, 0, 0, -4383.75977883412, 0, 0, 63.4468687313365, ] - [1034000, 180.69117576227, 4732.73156045016, -4430.84343682332, 0, 0, 0, 0, -4430.84343682332, 0, 0, 59.4484458341213, ] - [1035000, 181.180588759714, 4745.55045063296, -4463.25248842278, 0, 0, 0, 0, -4463.25248842278, 0, 0, 60.6257157643268, ] - [1036000, 179.65635503735, 4705.62714495463, -4420.85526035161, 0, 0, 0, 0, -4420.85526035161, 0, 0, 63.3805826570223, ] - [1037000, 180.032035365453, 4715.46710608141, -4407.32271954877, 0, 0, 0, 0, -4407.32271954877, 0, 0, 67.0476676139942, ] - [1038000, 178.16707185169, 4666.61927694177, -4485.34463324667, 0, 0, 0, 0, -4485.34463324667, 0, 0, 59.6418587752181, ] - [1039000, 177.844146572724, 4658.16109599863, -4462.73337244981, 0, 0, 0, 0, -4462.73337244981, 0, 0, 59.4160155816226, ] - [1040000, 177.212527656747, 4641.61749465664, -4425.04900170527, 0, 0, 0, 0, -4425.04900170527, 0, 0, 62.2938475409864, ] - [1041000, 178.943395110886, 4686.95302912647, -4446.39315183288, 0, 0, 0, 0, -4446.39315183288, 0, 0, 59.7767948806031, ] - [1042000, 179.644080188468, 4705.30563747392, -4418.57047110533, 0, 0, 0, 0, -4418.57047110533, 0, 0, 64.7991665094264, ] - [1043000, 179.774550074874, 4708.72295404447, -4428.69320422661, 0, 0, 0, 0, -4428.69320422661, 0, 0, 63.5688710155177, ] - [1044000, 179.179360536963, 4693.1335247398, -4435.04830751294, 0, 0, 0, 0, -4435.04830751294, 0, 0, 59.0807634658902, ] - [1045000, 177.097353907839, 4638.60082030001, -4457.4506494784, 0, 0, 0, 0, -4457.4506494784, 0, 0, 59.3994104982185, ] - [1046000, 179.832106154593, 4710.23048463545, -4463.12809432742, 0, 0, 0, 0, -4463.12809432742, 0, 0, 61.7116086326072, ] - [1047000, 177.503762775627, 4649.24563495084, -4482.63261590644, 0, 0, 0, 0, -4482.63261590644, 0, 0, 58.973001593372, ] - [1048000, 179.008132427503, 4688.64865338814, -4445.63715265213, 0, 0, 0, 0, -4445.63715265213, 0, 0, 61.3006000016328, ] - [1049000, 180.803550014316, 4735.67490932703, -4429.81214382583, 0, 0, 0, 0, -4429.81214382583, 0, 0, 67.2265420020046, ] - [1050000, 181.957260698034, 4765.89333555302, -4473.0324775053, 0, 0, 0, 0, -4473.0324775053, 0, 0, 66.331980973558, ] - [1051000, 180.791850752838, 4735.36847784914, -4411.8862233001, 0, 0, 0, 0, -4411.8862233001, 0, 0, 61.3916115702172, ] - [1052000, 180.507297500531, 4727.91535152938, -4453.36666254075, 0, 0, 0, 0, -4453.36666254075, 0, 0, 62.4689325981673, ] - [1053000, 179.574631372704, 4703.48660784608, -4475.1629483277, 0, 0, 0, 0, -4475.1629483277, 0, 0, 59.052327934014, ] - [1054000, 179.130435069035, 4691.85205039443, -4490.50872451458, 0, 0, 0, 0, -4490.50872451458, 0, 0, 61.5313855330062, ] - [1055000, 178.993819905787, 4688.2737744105, -4444.22572983404, 0, 0, 0, 0, -4444.22572983404, 0, 0, 61.1753114207965, ] - [1056000, 181.283748620152, 4748.25245268262, -4442.81829546546, 0, 0, 0, 0, -4442.81829546546, 0, 0, 62.0907611174658, ] - [1057000, 179.925674315253, 4712.68125725974, -4397.28456404165, 0, 0, 0, 0, -4397.28456404165, 0, 0, 62.2065473201792, ] - [1058000, 180.918671336183, 4738.69021049479, -4406.6095204449, 0, 0, 0, 0, -4406.6095204449, 0, 0, 62.085154314175, ] - [1059000, 178.499829690525, 4675.33499600885, -4409.14413117065, 0, 0, 0, 0, -4409.14413117065, 0, 0, 61.5152881248364, ] - [1060000, 179.931351350668, 4712.82995231674, -4394.66607210804, 0, 0, 0, 0, -4394.66607210804, 0, 0, 62.0162892760565, ] - [1061000, 180.836150943799, 4736.52880519224, -4381.2555021596, 0, 0, 0, 0, -4381.2555021596, 0, 0, 65.3278967654887, ] - [1062000, 180.668364079486, 4732.13406823393, -4390.57938224867, 0, 0, 0, 0, -4390.57938224867, 0, 0, 60.6686470138139, ] - [1063000, 178.583649961753, 4677.53044822932, -4387.52304335904, 0, 0, 0, 0, -4387.52304335904, 0, 0, 62.2124520659008, ] - [1064000, 183.095042072555, 4795.69453529269, -4372.8383480415, 0, 0, 0, 0, -4372.8383480415, 0, 0, 66.1491254653446, ] - [1065000, 179.214648404289, 4694.05779789644, -4397.28925716, 0, 0, 0, 0, -4397.28925716, 0, 0, 62.9171389535639, ] - [1066000, 179.632174200695, 4704.9937913428, -4424.65262712341, 0, 0, 0, 0, -4424.65262712341, 0, 0, 67.0238918077876, ] - [1067000, 179.237800765774, 4694.66421329795, -4418.29564531198, 0, 0, 0, 0, -4418.29564531198, 0, 0, 61.6769984271811, ] - [1068000, 178.091396532385, 4664.63716038014, -4392.46032033653, 0, 0, 0, 0, -4392.46032033653, 0, 0, 58.5613468384681, ] - [1069000, 183.714317370694, 4811.91482793147, -4435.54199471971, 0, 0, 0, 0, -4435.54199471971, 0, 0, 64.3953933422245, ] - [1070000, 181.03726376496, 4741.79642820651, -4413.88580378326, 0, 0, 0, 0, -4413.88580378326, 0, 0, 61.7568501181438, ] - [1071000, 180.680572978697, 4732.45384833593, -4371.31849421469, 0, 0, 0, 0, -4371.31849421469, 0, 0, 64.0057132870096, ] - 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[1954000, 179.989383235705, 4714.34994538041, -4611.36846733598, 0, 0, 0, 0, -4611.36846733598, 0, 0, 61.860808784442, ] - [1955000, 180.921572495442, 4738.76619875447, -4550.90018883793, 0, 0, 0, 0, -4550.90018883793, 0, 0, 64.3495989186267, ] - [1956000, 182.265913536922, 4773.97768735196, -4556.01835343412, 0, 0, 0, 0, -4556.01835343412, 0, 0, 62.654009505232, ] - [1957000, 178.621505448937, 4678.52197345558, -4522.37980913868, 0, 0, 0, 0, -4522.37980913868, 0, 0, 58.6778308240072, ] - [1958000, 178.430375418527, 4673.51582346926, -4548.81287453004, 0, 0, 0, 0, -4548.81287453004, 0, 0, 60.0241163989564, ] - [1959000, 177.82866326928, 4657.75555146354, -4503.75612228009, 0, 0, 0, 0, -4503.75612228009, 0, 0, 58.7428005470531, ] - [1960000, 181.018351114433, 4741.30106091663, -4488.44315344483, 0, 0, 0, 0, -4488.44315344483, 0, 0, 62.3893576229208, ] - [1961000, 181.092990304123, 4743.25603877984, -4472.88499262897, 0, 0, 0, 0, -4472.88499262897, 0, 0, 61.8325693945935, ] - [1962000, 180.506653365617, 4727.89848010428, -4461.6679349303, 0, 0, 0, 0, -4461.6679349303, 0, 0, 63.6650971227808, ] - [1963000, 180.524586157928, 4728.36818257747, -4500.81341066187, 0, 0, 0, 0, -4500.81341066187, 0, 0, 60.0566192216831, ] - [1964000, 177.698097892016, 4654.33573376035, -4537.41911896258, 0, 0, 0, 0, -4537.41911896258, 0, 0, 57.1008915246683, ] - [1965000, 176.958433417652, 4634.96216232168, -4467.98871350579, 0, 0, 0, 0, -4467.98871350579, 0, 0, 61.0734194323032, ] - [1966000, 180.309476644411, 4722.73395290753, -4467.80740168529, 0, 0, 0, 0, -4467.80740168529, 0, 0, 59.7098191815692, ] - [1967000, 179.113934300486, 4691.41985602881, -4506.02563002589, 0, 0, 0, 0, -4506.02563002589, 0, 0, 60.1932864936962, ] - [1968000, 179.03488779016, 4689.34943995794, -4472.16179622534, 0, 0, 0, 0, -4472.16179622534, 0, 0, 61.7787551849916, ] - [1969000, 181.446445051527, 4752.5138590977, -4418.7033031143, 0, 0, 0, 0, -4418.7033031143, 0, 0, 61.2644915289425, ] - [1970000, 176.982019920484, 4635.57994891742, -4395.25740485111, 0, 0, 0, 0, -4395.25740485111, 0, 0, 54.9287576399207, ] - [1971000, 179.910798587188, 4712.29162656857, -4381.07238390419, 0, 0, 0, 0, -4381.07238390419, 0, 0, 62.1134991147199, ] - [1972000, 180.338285881709, 4723.48853533813, -4485.20044236254, 0, 0, 0, 0, -4485.20044236254, 0, 0, 63.762449945052, ] - [1973000, 180.615389986882, 4730.74655078105, -4555.27952300735, 0, 0, 0, 0, -4555.27952300735, 0, 0, 61.9364960831617, ] - [1974000, 178.731503832602, 4681.40309268996, -4526.43243014009, 0, 0, 0, 0, -4526.43243014009, 0, 0, 65.8629297271461, ] - [1975000, 181.692309301822, 4758.95362845583, -4570.74061057238, 0, 0, 0, 0, -4570.74061057238, 0, 0, 63.6964479560482, ] - [1976000, 180.556623565913, 4729.20731847465, -4560.57790592182, 0, 0, 0, 0, -4560.57790592182, 0, 0, 62.6069299378066, ] - [1977000, 180.140142079819, 4718.29867799862, -4548.88336242905, 0, 0, 0, 0, -4548.88336242905, 0, 0, 61.9639689246284, ] - [1978000, 180.260395085902, 4721.44839017868, -4533.52475619183, 0, 0, 0, 0, -4533.52475619183, 0, 0, 62.1318843037587, ] - [1979000, 178.094139225366, 4664.70899803118, -4521.31338564384, 0, 0, 0, 0, -4521.31338564384, 0, 0, 58.3173199875498, ] - [1980000, 177.209937614939, 4641.54965530283, -4498.31123251168, 0, 0, 0, 0, -4498.31123251168, 0, 0, 57.906834123441, ] - 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[1990000, 179.60200372575, 4704.20355486134, -4462.08129273463, 0, 0, 0, 0, -4462.08129273463, 0, 0, 63.8451834066984, ] - [1991000, 181.736413443639, 4760.10882080567, -4480.46655955636, 0, 0, 0, 0, -4480.46655955636, 0, 0, 60.1862844236074, ] - [1992000, 179.958969463577, 4713.55333636717, -4437.77586232115, 0, 0, 0, 0, -4437.77586232115, 0, 0, 62.9046291518221, ] - [1993000, 181.95945218568, 4765.95073582564, -4455.38765492655, 0, 0, 0, 0, -4455.38765492655, 0, 0, 65.4184392280636, ] - [1994000, 179.996576605027, 4714.53835682813, -4424.09887515321, 0, 0, 0, 0, -4424.09887515321, 0, 0, 67.5696991088841, ] - [1995000, 180.429965983343, 4725.88985520689, -4492.07842932494, 0, 0, 0, 0, -4492.07842932494, 0, 0, 61.9760497600467, ] - [1996000, 183.030227818524, 4793.99689585721, -4475.51114757876, 0, 0, 0, 0, -4475.51114757876, 0, 0, 69.4787617020295, ] - [1997000, 180.381248747204, 4724.61383494724, -4482.17847268789, 0, 0, 0, 0, -4482.17847268789, 0, 0, 64.8179986492701, ] - [1998000, 179.845487806365, 4710.58098191572, -4472.29852950531, 0, 0, 0, 0, -4472.29852950531, 0, 0, 60.1243685072302, ] - [1999000, 178.936173749776, 4686.76388450724, -4431.45358132461, 0, 0, 0, 0, -4431.45358132461, 0, 0, 57.7029474568817, ] - [2000000, 181.6760964485, 4758.52897527463, -4444.16744028754, 0, 0, 0, 0, -4444.16744028754, 0, 0, 62.9885471664485, ] ... Loop time of 2181.73 on 32 procs for 1000000 steps with 8788 atoms Performance: 158.406 ns/day, 0.152 hours/ns, 458.352 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 | 251.29 | 706.08 | 1418.8 |1583.3 | 32.36 Neigh | 7.985 | 16.426 | 29.597 | 189.0 | 0.75 Comm | 658.75 | 1226.4 | 1596.3 | 854.5 | 56.21 Output | 0.30578 | 0.30608 | 0.30659 | 0.0 | 0.01 Modify | 51.143 | 225.93 | 496.33 |1074.3 | 10.36 Other | | 6.565 | | | 0.30 Nlocal: 274.625 ave 425 max 150 min Histogram: 4 7 3 2 0 4 2 5 3 2 Nghost: 1585.38 ave 2015 max 1151 min Histogram: 4 5 2 5 0 0 4 3 7 2 Neighs: 15698.7 ave 33590 max 4449 min Histogram: 9 5 2 1 3 2 3 2 3 2 Total # of neighbors = 502359 Ave neighs/atom = 57.164201 Neighbor list builds = 35563 Dangerous builds = 0 Total wall time: 1:18:30