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 = 0.006 seconds mass 1 39.948 velocity all create ${temperature} 123456789 velocity all create 80.0 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 80.0 ${temperature} $(100.0*dt) fix 1 all nvt temp 80.0 80.0 $(100.0*dt) fix 1 all nvt temp 80.0 80.0 400 #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=80.0_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, 80, 2095.390232748, -2954.36983433075, 0, 0, 0, 0, -2954.36983433075, 0, 0, -304.180283527011, ] - [1000000, 80.3687297229259, 2105.04814099729, -9916.05364447925, 0, 0, 0, 0, -9916.05364447925, 0, 0, -5.25473999000725, ] ... Loop time of 6824.21 on 32 procs for 1000000 steps with 8788 atoms Performance: 50.643 ns/day, 0.474 hours/ns, 146.537 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 | 6.247 | 1702.9 | 6364 |5734.8 | 24.95 Neigh | 0.2075 | 18.63 | 68.361 | 586.5 | 0.27 Comm | 309.59 | 4456.8 | 6378.4 |3328.9 | 65.31 Output | 5.7256 | 5.7625 | 5.7894 | 0.7 | 0.08 Modify | 42.569 | 629.86 | 3432.7 |4151.9 | 9.23 Other | | 10.23 | | | 0.15 Nlocal: 274.625 ave 932 max 1 min Histogram: 12 10 2 0 0 0 0 0 4 4 Nghost: 1491.97 ave 2921 max 363 min Histogram: 4 8 0 4 2 6 0 0 4 4 Neighs: 37820.2 ave 141437 max 0 min Histogram: 19 5 0 0 0 0 0 0 4 4 Total # of neighbors = 1210247 Ave neighs/atom = 137.71586 Neighbor list builds = 23535 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=80.0.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=80.0_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) = 5.635 | 5.868 | 6.513 Mbytes --- keywords: ['Step', 'Temp', 'KinEng', 'PotEng', 'E_bond', 'E_angle', 'E_dihed', 'E_impro', 'E_vdwl', 'E_coul', 'E_long', 'Press', ] data: - [1000000, 80.368729722926, 2105.04814099729, -9916.05364447911, 0, 0, 0, 0, -9916.05364447911, 0, 0, -5.25473999000724, ] - [1001000, 79.0319129398173, 2070.03373061854, -9874.02669195129, 0, 0, 0, 0, -9874.02669195129, 0, 0, -9.84261850990323, ] - [1002000, 80.4130023126074, 2106.20774539725, -9928.25176934079, 0, 0, 0, 0, -9928.25176934079, 0, 0, -5.95653848193648, ] - [1003000, 81.2145469807058, 2127.20210625531, -9887.5593641053, 0, 0, 0, 0, -9887.5593641053, 0, 0, -0.205996792760574, ] - [1004000, 79.8365025944369, 2091.10784691429, -9902.9298413723, 0, 0, 0, 0, -9902.9298413723, 0, 0, -2.83486430164556, ] - [1005000, 80.0977015355233, 2097.94926828875, -9859.53627600127, 0, 0, 0, 0, -9859.53627600127, 0, 0, -4.78295069526112, ] - [1006000, 80.6360443043314, 2112.04974553414, -9858.0975164971, 0, 0, 0, 0, -9858.0975164971, 0, 0, -8.54894567071739, ] - [1007000, 80.5616388134181, 2110.1008887976, -9923.40191427746, 0, 0, 0, 0, -9923.40191427746, 0, 0, -2.43151967951947, ] - [1008000, 80.3972567436469, 2105.79533150464, -9919.69834198296, 0, 0, 0, 0, -9919.69834198296, 0, 0, 0.53230367963849, ] - [1009000, 79.9920764476931, 2095.18269607159, -9901.95433548652, 0, 0, 0, 0, -9901.95433548652, 0, 0, -3.94016032021154, ] - [1010000, 79.8881164217827, 2092.45973578548, -9922.60886871829, 0, 0, 0, 0, -9922.60886871829, 0, 0, -9.71105878460128, ] - [1011000, 80.0011762897452, 2095.42104257354, -9889.7890677512, 0, 0, 0, 0, -9889.7890677512, 0, 0, -8.70426999715545, ] - [1012000, 81.4221297000465, 2132.63919128773, -9896.04485617699, 0, 0, 0, 0, -9896.04485617699, 0, 0, -4.7009751858174, ] - [1013000, 80.7796911313325, 2115.81219751243, -9893.66659404705, 0, 0, 0, 0, -9893.66659404705, 0, 0, -3.2289643350565, ] - [1014000, 79.631986574258, 2085.75108602525, -9945.59194495957, 0, 0, 0, 0, -9945.59194495957, 0, 0, -7.52791968459767, ] - [1015000, 80.2435441199435, 2101.76923237516, -9902.84240471643, 0, 0, 0, 0, -9902.84240471643, 0, 0, -3.60420536048076, ] - [1016000, 79.1551569066621, 2073.26178317319, -9898.64410384115, 0, 0, 0, 0, -9898.64410384115, 0, 0, -6.94439315908712, ] - [1017000, 79.3725080027258, 2078.9547252203, -9896.21155423204, 0, 0, 0, 0, -9896.21155423204, 0, 0, -3.66702524104764, ] - [1018000, 80.0813796315184, 2097.52175881085, -9908.70418185532, 0, 0, 0, 0, -9908.70418185532, 0, 0, -5.28780670278473, ] - [1019000, 80.5625700976236, 2110.12528134546, -9902.11357641441, 0, 0, 0, 0, -9902.11357641441, 0, 0, -6.71743278503582, ] - [1020000, 79.8100238550178, 2090.41430576486, -9911.98869079486, 0, 0, 0, 0, -9911.98869079486, 0, 0, -6.98317665920778, ] - [1021000, 80.8870455710606, 2118.62406556803, -9889.90262766559, 0, 0, 0, 0, -9889.90262766559, 0, 0, -4.72088989612284, ] - [1022000, 78.9376604020909, 2067.5650325315, -9905.7990439648, 0, 0, 0, 0, -9905.7990439648, 0, 0, -4.25903458218311, ] - [1023000, 80.4859249022538, 2108.11776142339, -9941.26124771265, 0, 0, 0, 0, -9941.26124771265, 0, 0, -5.00110368306777, ] - [1024000, 80.0866243354581, 2097.65913007846, -9907.47964054253, 0, 0, 0, 0, -9907.47964054253, 0, 0, -6.22435277514257, ] - [1025000, 80.7573204624486, 2115.22625649894, -9898.82367747789, 0, 0, 0, 0, -9898.82367747789, 0, 0, -6.94439275422569, ] - [1026000, 79.4989307518555, 2082.26603764184, -9880.63377163251, 0, 0, 0, 0, -9880.63377163251, 0, 0, -9.15705793528867, ] - [1027000, 79.975893789335, 2094.7588337683, -9914.64096197817, 0, 0, 0, 0, -9914.64096197817, 0, 0, -1.41797384698309, ] - [1028000, 80.6292898939462, 2111.87283146477, -9914.09864022832, 0, 0, 0, 0, -9914.09864022832, 0, 0, 1.75015889838634, ] - [1029000, 80.5530119002312, 2109.87492942722, -9909.26024069804, 0, 0, 0, 0, -9909.26024069804, 0, 0, -6.35426272859263, ] - [1030000, 79.4616408607962, 2081.28932672302, -9915.60079730232, 0, 0, 0, 0, -9915.60079730232, 0, 0, -11.0074007418706, ] - [1031000, 79.6805010165985, 2087.0217946331, -9929.55422021814, 0, 0, 0, 0, -9929.55422021814, 0, 0, -8.76538790227291, ] - [1032000, 80.3118923888097, 2103.55943606275, -9905.37055405416, 0, 0, 0, 0, -9905.37055405416, 0, 0, 1.08134674682212, ] - [1033000, 79.0946590988114, 2071.67720172728, -9929.8084852896, 0, 0, 0, 0, -9929.8084852896, 0, 0, -2.95634348593464, ] - [1034000, 79.573035753404, 2084.20702384738, -9915.84568333345, 0, 0, 0, 0, -9915.84568333345, 0, 0, -7.01200935891728, ] - [1035000, 80.071374922833, 2097.25971170009, -9909.39350913892, 0, 0, 0, 0, -9909.39350913892, 0, 0, -11.8105523741769, ] - [1036000, 79.0840080051325, 2071.39822425649, -9909.60322464065, 0, 0, 0, 0, -9909.60322464065, 0, 0, -7.47014631968176, ] - [1037000, 80.1331621798954, 2098.87806688705, -9919.50730210386, 0, 0, 0, 0, -9919.50730210386, 0, 0, 1.50272827863037, ] - [1038000, 80.1094410044082, 2098.25675289424, -9909.79323613185, 0, 0, 0, 0, -9909.79323613185, 0, 0, -2.24313876896419, ] - [1039000, 79.8688165776125, 2091.95422697338, -9930.84389746777, 0, 0, 0, 0, -9930.84389746777, 0, 0, -7.92565458464442, ] - [1040000, 79.7274566789307, 2088.25167508588, -9897.81266539645, 0, 0, 0, 0, -9897.81266539645, 0, 0, -11.5546693222145, ] - [1041000, 81.0227493679416, 2122.17847069968, -9883.94801816251, 0, 0, 0, 0, -9883.94801816251, 0, 0, -10.1559658249289, ] - [1042000, 79.3233638283623, 2077.66752243333, -9887.502036186, 0, 0, 0, 0, -9887.502036186, 0, 0, -2.95824059575774, ] - [1043000, 80.4104700399988, 2106.14141915611, -9926.79414134692, 0, 0, 0, 0, -9926.79414134692, 0, 0, -0.708532742633673, ] - [1044000, 79.2626878215618, 2076.07827353318, -9911.87101833522, 0, 0, 0, 0, -9911.87101833522, 0, 0, -2.63628106093502, ] - [1045000, 78.8516098852904, 2065.31116487616, -9896.39818341736, 0, 0, 0, 0, -9896.39818341736, 0, 0, -10.2244764550323, ] - [1046000, 81.4444556180447, 2133.22396016911, -9867.57310105124, 0, 0, 0, 0, -9867.57310105124, 0, 0, -9.33760881832871, ] - [1047000, 79.4849381760114, 2081.89953880741, -9899.54134479999, 0, 0, 0, 0, -9899.54134479999, 0, 0, 0.149309232265576, ] - [1048000, 79.1784821525389, 2073.87272682802, -9915.96358457983, 0, 0, 0, 0, -9915.96358457983, 0, 0, -2.96140905871203, ] - [1049000, 80.8606765191364, 2117.93339739492, -9912.92584352811, 0, 0, 0, 0, -9912.92584352811, 0, 0, -0.773081821932898, ] - [1050000, 79.8727550666491, 2092.05738536662, -9890.95948485928, 0, 0, 0, 0, -9890.95948485928, 0, 0, -8.29355556946071, ] - [1051000, 80.3463335569066, 2104.46153215319, -9892.89827224876, 0, 0, 0, 0, -9892.89827224876, 0, 0, -9.16057145098934, ] - [1052000, 80.3067217731452, 2103.42400534324, -9910.24997162607, 0, 0, 0, 0, -9910.24997162607, 0, 0, -7.20167289698116, ] - 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[1062000, 79.850847742914, 2091.48358046437, -9895.31797402438, 0, 0, 0, 0, -9895.31797402438, 0, 0, -7.46273169443641, ] - [1063000, 80.731986359734, 2114.56269610664, -9916.25517141539, 0, 0, 0, 0, -9916.25517141539, 0, 0, -2.72525117062755, ] - [1064000, 80.0590974814118, 2096.93813631463, -9893.98256637814, 0, 0, 0, 0, -9893.98256637814, 0, 0, -1.91148480916017, ] - [1065000, 79.336123057634, 2078.00171698825, -9899.03595938731, 0, 0, 0, 0, -9899.03595938731, 0, 0, -6.73497176397271, ] - [1066000, 80.331728503528, 2104.07899107571, -9871.97892288093, 0, 0, 0, 0, -9871.97892288093, 0, 0, -11.2963684825241, ] - [1067000, 81.0795431161176, 2123.66603401479, -9877.85216489535, 0, 0, 0, 0, -9877.85216489535, 0, 0, -4.92940804282563, ] - [1068000, 80.662190192821, 2112.73456852623, -9894.5903350695, 0, 0, 0, 0, -9894.5903350695, 0, 0, -3.11772919732894, ] - [1069000, 80.6914489108732, 2113.5009239266, -9898.76286101223, 0, 0, 0, 0, -9898.76286101223, 0, 0, 1.17881969648907, ] - [1070000, 78.8504155029951, 2065.27988116372, -9895.72782060244, 0, 0, 0, 0, -9895.72782060244, 0, 0, -8.83644530077527, ] - 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Loop time of 6922.92 on 32 procs for 1000000 steps with 8788 atoms Performance: 49.921 ns/day, 0.481 hours/ns, 144.448 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 | 0.42987 | 1722.5 | 6510.8 |5871.8 | 24.88 Neigh | 0.15075 | 18.868 | 70.199 | 599.8 | 0.27 Comm | 254.16 | 4559.8 | 6489.1 |3378.2 | 65.87 Output | 3.4634 | 3.4641 | 3.4661 | 0.0 | 0.05 Modify | 49.205 | 607.78 | 3344.5 |3929.9 | 8.78 Other | | 10.47 | | | 0.15 Nlocal: 274.625 ave 916 max 0 min Histogram: 12 10 2 0 0 0 0 0 1 7 Nghost: 1490.03 ave 2932 max 367 min Histogram: 6 6 0 4 3 5 0 0 4 4 Neighs: 37985.1 ave 137817 max 0 min Histogram: 17 7 0 0 0 0 0 0 2 6 Total # of neighbors = 1215524 Ave neighs/atom = 138.31634 Neighbor list builds = 23519 Dangerous builds = 0 Total wall time: 3:49:07