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 = 0.003 seconds mass 1 39.948 velocity all create ${temperature} 123456789 velocity all create 160.0 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 160.0 ${temperature} $(100.0*dt) fix 1 all nvt temp 160.0 160.0 $(100.0*dt) fix 1 all nvt temp 160.0 160.0 400 #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=160.0_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, 160, 4190.780465496, -2954.36983433075, 0, 0, 0, 0, -2954.36983433075, 0, 0, -221.22441671425, ] - [1000000, 160.306282336271, 4198.80272819456, -5958.26446406426, 0, 0, 0, 0, -5958.26446406426, 0, 0, 31.1282622533194, ] ... Loop time of 2809.29 on 32 procs for 1000000 steps with 8788 atoms Performance: 123.020 ns/day, 0.195 hours/ns, 355.961 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 | 71.651 | 974.69 | 2324.8 |2261.1 | 34.70 Neigh | 3.1727 | 18.592 | 41.969 | 274.7 | 0.66 Comm | 380.95 | 1502.8 | 2279.6 |1387.8 | 53.50 Output | 0.17622 | 0.20918 | 0.23374 | 3.2 | 0.01 Modify | 55.017 | 306.14 | 1005 |2225.4 | 10.90 Other | | 6.828 | | | 0.24 Nlocal: 274.625 ave 560 max 79 min Histogram: 8 0 7 3 3 2 0 3 3 3 Nghost: 1517.16 ave 2415 max 693 min Histogram: 8 0 0 4 6 4 2 1 2 5 Neighs: 22146.4 ave 60257 max 1096 min Histogram: 8 4 6 4 1 1 0 4 1 3 Total # of neighbors = 708685 Ave neighs/atom = 80.642353 Neighbor list builds = 33560 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=160.0.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=160.0_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) = 5.613 | 5.641 | 5.681 Mbytes --- keywords: ['Step', 'Temp', 'KinEng', 'PotEng', 'E_bond', 'E_angle', 'E_dihed', 'E_impro', 'E_vdwl', 'E_coul', 'E_long', 'Press', ] data: - [1000000, 160.306282336271, 4198.80272819456, -5958.26446406427, 0, 0, 0, 0, -5958.26446406427, 0, 0, 31.1282622533193, ] - [1001000, 159.809790788717, 4185.79843395224, -5986.9931548292, 0, 0, 0, 0, -5986.9931548292, 0, 0, 33.3987930269818, ] - [1002000, 160.941382673093, 4215.43751622698, -5966.18208150961, 0, 0, 0, 0, -5966.18208150961, 0, 0, 40.53456261833, ] - [1003000, 161.383709285731, 4227.02310202454, -5929.17833546428, 0, 0, 0, 0, -5929.17833546428, 0, 0, 41.4747690982572, ] - [1004000, 160.471168845537, 4203.1214979574, -5930.43817311496, 0, 0, 0, 0, -5930.43817311496, 0, 0, 39.5395261833963, ] - [1005000, 161.800005560992, 4237.92689138843, -5908.92532324283, 0, 0, 0, 0, -5908.92532324283, 0, 0, 36.6464086750143, ] - [1006000, 161.61539558875, 4233.09151722964, -5927.82789900754, 0, 0, 0, 0, -5927.82789900754, 0, 0, 37.3006873411699, ] - [1007000, 163.375418236111, 4279.19069553832, -5954.41493375564, 0, 0, 0, 0, -5954.41493375564, 0, 0, 40.1593249603615, ] - [1008000, 160.656712636562, 4207.98133105068, -5941.56800962569, 0, 0, 0, 0, -5941.56800962569, 0, 0, 39.0021800502048, ] - [1009000, 158.856419919521, 4160.82738385848, -5911.14177967216, 0, 0, 0, 0, -5911.14177967216, 0, 0, 37.497300694953, ] - [1010000, 159.393391849547, 4174.89195557645, -5909.83359381381, 0, 0, 0, 0, -5909.83359381381, 0, 0, 35.2912145690103, ] - [1011000, 159.170349728676, 4169.04995205689, -5834.60913286995, 0, 0, 0, 0, -5834.60913286995, 0, 0, 28.3644884352376, ] - [1012000, 160.051564328922, 4192.13105788577, -5838.23464942725, 0, 0, 0, 0, -5838.23464942725, 0, 0, 33.5502342701727, ] - [1013000, 157.057255667204, 4113.7029938408, -5924.51604330505, 0, 0, 0, 0, -5924.51604330505, 0, 0, 33.2266831606818, ] - [1014000, 159.964598063717, 4189.85320460216, -5913.22288830487, 0, 0, 0, 0, -5913.22288830487, 0, 0, 34.2948419051664, ] - [1015000, 160.323414471545, 4199.25145955605, -5939.40987021489, 0, 0, 0, 0, -5939.40987021489, 0, 0, 36.4299271082221, ] - [1016000, 159.412896672575, 4175.40283327224, -5922.34298869494, 0, 0, 0, 0, -5922.34298869494, 0, 0, 33.7437595439848, ] - [1017000, 157.807183952259, 4133.34539888787, -5861.07705837469, 0, 0, 0, 0, -5861.07705837469, 0, 0, 35.6273638992976, ] - [1018000, 159.772650403387, 4184.82563894396, -5904.3630273657, 0, 0, 0, 0, -5904.3630273657, 0, 0, 35.9224232747075, ] - [1019000, 159.594184575358, 4180.15119453233, -5888.96257500518, 0, 0, 0, 0, -5888.96257500518, 0, 0, 35.7205340076809, ] - [1020000, 159.548737949707, 4178.96083933857, -5871.98077894614, 0, 0, 0, 0, -5871.98077894614, 0, 0, 34.8922770310484, ] - [1021000, 162.260731550813, 4249.99440062647, -5904.34442351417, 0, 0, 0, 0, -5904.34442351417, 0, 0, 40.0571708407422, ] - [1022000, 160.642330848138, 4207.60463781326, -5923.99063235044, 0, 0, 0, 0, -5923.99063235044, 0, 0, 38.6379317322618, ] - [1023000, 160.883306689998, 4213.91636813029, -5918.33257878006, 0, 0, 0, 0, -5918.33257878006, 0, 0, 37.5254942038391, ] - [1024000, 161.90816517945, 4240.75984898963, -5954.82515868973, 0, 0, 0, 0, -5954.82515868973, 0, 0, 38.6504049260027, ] - [1025000, 158.677748961106, 4156.14756659425, -5926.39923043177, 0, 0, 0, 0, -5926.39923043177, 0, 0, 36.4583994792974, ] - [1026000, 157.158843208093, 4116.36381310265, -5935.67948484686, 0, 0, 0, 0, -5935.67948484686, 0, 0, 31.5436377660674, ] - [1027000, 160.58364587569, 4206.06753883731, -5959.26952540668, 0, 0, 0, 0, -5959.26952540668, 0, 0, 36.65483642137, ] - [1028000, 158.953716312816, 4163.3758077609, -5917.76803891248, 0, 0, 0, 0, -5917.76803891248, 0, 0, 29.7089664111787, ] - [1029000, 160.35129075255, 4199.98160564284, -5882.07305392935, 0, 0, 0, 0, -5882.07305392935, 0, 0, 30.112915666687, ] - [1030000, 162.207887888492, 4248.61029945287, -5905.49001405617, 0, 0, 0, 0, -5905.49001405617, 0, 0, 33.5080803987275, ] - [1031000, 160.512218440964, 4204.19668447387, -5860.82287399351, 0, 0, 0, 0, -5860.82287399351, 0, 0, 35.0075800943343, ] - [1032000, 157.325528661247, 4120.72970148365, -5914.29391861734, 0, 0, 0, 0, -5914.29391861734, 0, 0, 28.9028117769083, ] - [1033000, 160.26076892755, 4197.61062379341, -5894.52577980723, 0, 0, 0, 0, -5894.52577980723, 0, 0, 34.3638278604662, ] - [1034000, 160.822703469104, 4212.3290256661, -5942.53634320269, 0, 0, 0, 0, -5942.53634320269, 0, 0, 36.4649703980344, ] - [1035000, 159.164061291542, 4168.88524293502, -5890.77884177076, 0, 0, 0, 0, -5890.77884177076, 0, 0, 31.9533574577945, ] - [1036000, 159.734918427105, 4183.83734876192, -5945.8176676573, 0, 0, 0, 0, -5945.8176676573, 0, 0, 28.1229420508121, ] - [1037000, 158.957584824332, 4163.47713327647, -5878.88885390404, 0, 0, 0, 0, -5878.88885390404, 0, 0, 30.140992970532, ] - [1038000, 160.447704097533, 4202.50690041016, -5893.91665440905, 0, 0, 0, 0, -5893.91665440905, 0, 0, 29.8912026612872, ] - [1039000, 159.76936534638, 4184.7395954894, -5885.56379689688, 0, 0, 0, 0, -5885.56379689688, 0, 0, 30.6811831237771, ] - [1040000, 159.691870701185, 4182.70982645649, -5900.10549985584, 0, 0, 0, 0, -5900.10549985584, 0, 0, 34.9118905489632, ] - [1041000, 159.239667654314, 4170.86555336108, -5886.38654651989, 0, 0, 0, 0, -5886.38654651989, 0, 0, 31.985472669839, ] - [1042000, 160.881645863307, 4213.87286712996, -5886.85167798016, 0, 0, 0, 0, -5886.85167798016, 0, 0, 37.3827356452914, ] - [1043000, 158.657790524623, 4155.62480768341, -5916.62710012174, 0, 0, 0, 0, -5916.62710012174, 0, 0, 30.4470168633895, ] - [1044000, 159.667769885861, 4182.0785687936, -5949.37792621537, 0, 0, 0, 0, -5949.37792621537, 0, 0, 34.6647860321128, ] - [1045000, 159.322072570291, 4173.02393406193, -5972.18673385536, 0, 0, 0, 0, -5972.18673385536, 0, 0, 35.2510117728301, ] - [1046000, 158.177825965286, 4143.05339456218, -5945.96967940729, 0, 0, 0, 0, -5945.96967940729, 0, 0, 32.8157133077612, ] - [1047000, 159.680306285182, 4182.40692690224, -5946.4806463632, 0, 0, 0, 0, -5946.4806463632, 0, 0, 35.3091836518535, ] - [1048000, 161.456491310237, 4228.92943631541, -5921.88887477642, 0, 0, 0, 0, -5921.88887477642, 0, 0, 35.9079437831416, ] - [1049000, 160.649347579008, 4207.78842267991, -5939.32670324162, 0, 0, 0, 0, -5939.32670324162, 0, 0, 36.447117156321, ] - [1050000, 160.924283036381, 4214.9896360801, -5957.75684794568, 0, 0, 0, 0, -5957.75684794568, 0, 0, 33.0267238719085, ] - [1051000, 161.235029937662, 4223.12883635259, -5913.93255568019, 0, 0, 0, 0, -5913.93255568019, 0, 0, 35.9047884259479, ] - [1052000, 159.195574983267, 4169.71066145798, -5860.92206800202, 0, 0, 0, 0, -5860.92206800202, 0, 0, 36.5056357917433, ] - [1053000, 159.9905299952, 4190.53242355146, -5888.39500562772, 0, 0, 0, 0, -5888.39500562772, 0, 0, 36.3497082624648, ] - [1054000, 161.355105787326, 4226.27390838479, -5851.10182479967, 0, 0, 0, 0, -5851.10182479967, 0, 0, 40.6278066207885, ] - [1055000, 157.426563053498, 4123.37603246733, -5793.12897417763, 0, 0, 0, 0, -5793.12897417763, 0, 0, 30.3239527088342, ] - [1056000, 160.315987284121, 4199.05692385624, -5815.59955481727, 0, 0, 0, 0, -5815.59955481727, 0, 0, 30.4958202159821, ] - [1057000, 160.920006377946, 4214.87762022617, -5811.98106181427, 0, 0, 0, 0, -5811.98106181427, 0, 0, 30.7303690869532, ] - [1058000, 160.054465553067, 4192.20704784498, -5837.86064930384, 0, 0, 0, 0, -5837.86064930384, 0, 0, 32.2719374035452, ] - [1059000, 160.560448224497, 4205.45993719066, -5847.68819649946, 0, 0, 0, 0, -5847.68819649946, 0, 0, 38.2511268660866, ] - [1060000, 161.091101674751, 4219.3590128986, -5872.5147894698, 0, 0, 0, 0, -5872.5147894698, 0, 0, 38.5514794585542, ] - [1061000, 159.792191651433, 4185.33747069761, -5870.12770145539, 0, 0, 0, 0, -5870.12770145539, 0, 0, 34.4510622496776, ] - [1062000, 158.026818591906, 4139.09815237149, -5904.10399210086, 0, 0, 0, 0, -5904.10399210086, 0, 0, 31.7920660298593, ] - [1063000, 159.525501061429, 4178.35220997937, -5898.97116700856, 0, 0, 0, 0, -5898.97116700856, 0, 0, 32.9899635219567, ] - [1064000, 160.869922992487, 4213.56581726726, -5965.31946000118, 0, 0, 0, 0, -5965.31946000118, 0, 0, 35.3149847309213, ] - [1065000, 158.67871401655, 4156.17284369116, -5988.00979866882, 0, 0, 0, 0, -5988.00979866882, 0, 0, 34.0352366628454, ] - [1066000, 159.041203265595, 4165.66729909021, -5979.14420699588, 0, 0, 0, 0, -5979.14420699588, 0, 0, 33.9836871800202, ] - [1067000, 160.792793540792, 4211.5456135205, -5905.44312145427, 0, 0, 0, 0, -5905.44312145427, 0, 0, 33.7969379854667, ] - [1068000, 159.015077396588, 4164.98300045597, -5895.95176569147, 0, 0, 0, 0, -5895.95176569147, 0, 0, 35.2339834809018, ] - [1069000, 161.315775910037, 4225.2437653757, -5908.40962767793, 0, 0, 0, 0, -5908.40962767793, 0, 0, 34.1647420272315, ] - [1070000, 160.979016108795, 4216.4232253969, -5868.47401524048, 0, 0, 0, 0, -5868.47401524048, 0, 0, 37.2035684517341, ] - [1071000, 160.968204158532, 4216.14003470968, -5894.66238758235, 0, 0, 0, 0, -5894.66238758235, 0, 0, 37.7600082852499, ] - 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[1999000, 161.641378533409, 4233.77207233535, -5968.62830108462, 0, 0, 0, 0, -5968.62830108462, 0, 0, 36.0460805471044, ] - [2000000, 162.5689385397, 4258.06707455372, -5970.79050617821, 0, 0, 0, 0, -5970.79050617821, 0, 0, 39.0798862363105, ] ... Loop time of 2863.7 on 32 procs for 1000000 steps with 8788 atoms Performance: 120.683 ns/day, 0.199 hours/ns, 349.198 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 | 54.221 | 986.63 | 2280 |2484.6 | 34.45 Neigh | 2.7693 | 18.735 | 40.203 | 302.2 | 0.65 Comm | 449.71 | 1433.9 | 2035.8 |1524.3 | 50.07 Output | 0.36792 | 0.36816 | 0.36856 | 0.0 | 0.01 Modify | 50.057 | 417.14 | 1469.9 |2945.7 | 14.57 Other | | 6.94 | | | 0.24 Nlocal: 274.625 ave 528 max 68 min Histogram: 8 0 1 4 8 3 0 0 5 3 Nghost: 1543.31 ave 2343 max 737 min Histogram: 8 0 0 0 9 7 0 0 0 8 Neighs: 22435 ave 59306 max 759 min Histogram: 8 1 4 8 3 0 1 2 4 1 Total # of neighbors = 717919 Ave neighs/atom = 81.693104 Neighbor list builds = 33496 Dangerous builds = 0 Total wall time: 1:34:33