LAMMPS (11 Nov 2013) WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:100) using 1 OpenMP thread(s) per MPI task package omp 4 force/neigh set 4 OpenMP thread(s) per MPI task using multi-threaded neighbor list subroutines prefer double precision OpenMP force kernels dimension 3 boundary p p p units metal atom_style charge lattice diamond 5.4307 orient x 1 -1 0 orient y 1 1 -2 orient z 1 1 1 Lattice spacing in x,y,z = 7.68017 8.8683 9.40625 region box block 0 17 0 17 0 5 create_box 1 box Created orthogonal box = (0 0 0) to (130.563 150.761 47.0312) 1 by 2 by 1 MPI processor grid create_atoms 1 box Created 46240 atoms mass 1 28.086 region 1 block INF INF INF INF 27.0 46.5 units box region 2 block INF INF INF INF -0.5 22.4 units box group 1 region 1 20026 atoms in group 1 group 2 region 2 23154 atoms in group 2 delete_atoms group 1 Deleted 20026 atoms, new total = 26214 delete_atoms group 2 Deleted 23154 atoms, new total = 3060 thermo_style custom step atoms temp press pe ke etotal vol enthalpy thermo 1000 pair_style comb/omp pair_coeff * * ffield.comb Si neighbor 4.0 bin neigh_modify delay 0 every 1 check yes dump 1 all atom 1000 atom3.lammpstrj dump_modify 1 image yes scale no min_style cg minimize 0.0 0.0 10000 10000 Last active /omp style is pair_style comb/omp Memory usage per processor = 19.1682 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Enthalpy 0 3060 0 -921.87497 -10953.314 0 -10953.314 925753.31 -11485.982 1000 3060 0 1275.9534 -11869.274 0 -11869.274 925753.31 -11132.015 1656 3060 0 904.07498 -11884.296 0 -11884.296 925753.31 -11361.913 Loop time of 52.4095 on 8 procs (2 MPI x 4 OpenMP) for 1656 steps with 3060 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10953.313894 -11884.2964108 -11884.2964108 Force two-norm initial, final = 95.741 0.656031 Force max component initial, final = 1.74235 0.212624 Final line search alpha, max atom move = 2.80329e-08 5.96046e-09 Iterations, force evaluations = 1656 7861 Pair time (%) = 50.0154 (95.432) Neigh time (%) = 0.00545549 (0.0104094) Comm time (%) = 1.96637 (3.75194) Outpt time (%) = 0.00685847 (0.0130863) Other time (%) = 0.415385 (0.792575) Nlocal: 1530 ave 1540 max 1520 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 1200.5 ave 1208 max 1193 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 190976 ave 192484 max 189468 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 381952 Ave neighs/atom = 124.821 Neighbor list builds = 4 Dangerous builds = 0 min_modify line quadratic velocity all create 1.0 17281767 timestep 0.0005 fix 1 all nvt/omp temp 1.0 1.0 0.005 fix 2 all qeq/comb/omp 1 0.001 file fq.out run 50000 Last active /omp style is pair_style comb/omp Memory usage per processor = 19.3304 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Enthalpy 1656 3060 1 904.5312 -11884.296 0.39540678 -11883.901 925753.31 -11361.254 2000 3060 1.9806682 888.50293 -11885.412 0.78316966 -11884.629 925753.31 -11371.244 3000 3060 1.6351334 832.22676 -11887.61 0.64654285 -11886.963 925753.31 -11406.095 4000 3060 0.93269786 802.70491 -11889.574 0.36879506 -11889.206 925753.31 -11425.395 5000 3060 0.93246692 749.67318 -11891.28 0.36870375 -11890.912 925753.31 -11457.743 6000 3060 1.03118 724.36987 -11893.264 0.40773556 -11892.856 925753.31 -11474.308 7000 3060 1.2167539 675.02591 -11894.705 0.48111274 -11894.224 925753.31 -11504.188 8000 3060 1.0679669 678.57649 -11896.377 0.42228136 -11895.955 925753.31 -11503.867 9000 3060 0.95241653 648.28342 -11897.755 0.37659196 -11897.378 925753.31 -11522.794 10000 3060 1.0483298 598.97017 -11898.993 0.41451671 -11898.579 925753.31 -11552.488 11000 3060 1.0133911 571.30331 -11900.461 0.40070172 -11900.06 925753.31 -11569.956 12000 3060 1.2357771 543.62079 -11901.434 0.48863463 -11900.946 925753.31 -11586.836 13000 3060 0.9769247 526.6445 -11902.816 0.38628265 -11902.43 925753.31 -11598.129 14000 3060 0.90865876 513.45155 -11903.846 0.35928984 -11903.486 925753.31 -11606.809 15000 3060 0.9946327 469.22506 -11905.033 0.39328452 -11904.64 925753.31 -11633.517 16000 3060 1.014457 449.50116 -11906.096 0.40112319 -11905.695 925753.31 -11645.969 17000 3060 1.0130361 432.04871 -11907.096 0.40056136 -11906.695 925753.31 -11657.053 18000 3060 1.0117886 411.58656 -11908.068 0.40006807 -11907.668 925753.31 -11669.849 19000 3060 1.0115432 390.08302 -11909.018 0.39997106 -11908.618 925753.31 -11683.224 20000 3060 1.0009308 386.5053 -11908.69 0.39577485 -11908.294 925753.31 -11684.968 21000 3060 1.0432362 370.08095 -11910.444 0.41250269 -11910.031 925753.31 -11696.195 22000 3060 1.0632495 342.53532 -11911.261 0.42041607 -11910.841 925753.31 -11712.92 23000 3060 1.0041178 333.67637 -11911.962 0.39703497 -11911.565 925753.31 -11718.763 24000 3060 1.0085984 313.49365 -11912.62 0.39880665 -11912.221 925753.31 -11731.081 25000 3060 1.0061327 295.83132 -11913.228 0.39783169 -11912.83 925753.31 -11741.895 26000 3060 1.0067082 283.46539 -11913.799 0.39805924 -11913.401 925753.31 -11749.612 27000 3060 1.0064602 271.02327 -11914.345 0.39796117 -11913.947 925753.31 -11757.347 28000 3060 1.0056787 258.8019 -11914.863 0.39765217 -11914.465 925753.31 -11764.927 29000 3060 1.0057545 247.48377 -11915.346 0.39768214 -11914.948 925753.31 -11771.95 30000 3060 0.99950426 237.70403 -11915.795 0.39521077 -11915.4 925753.31 -11778.052 31000 3060 0.9825731 227.24875 -11916.216 0.38851607 -11915.827 925753.31 -11784.521 32000 3060 0.99588163 218.50678 -11916.622 0.39377835 -11916.228 925753.31 -11789.973 33000 3060 0.99911552 209.80478 -11917.044 0.39505706 -11916.649 925753.31 -11795.422 34000 3060 1.0273938 198.20528 -11917.513 0.40623849 -11917.107 925753.31 -11802.582 35000 3060 0.98788507 184.92701 -11917.952 0.39061646 -11917.561 925753.31 -11810.709 36000 3060 0.98119778 176.50465 -11918.296 0.38797226 -11917.908 925753.31 -11815.922 37000 3060 1.0017962 169.68965 -11918.575 0.396117 -11918.179 925753.31 -11820.13 38000 3060 0.99569876 160.58207 -11918.834 0.39370604 -11918.44 925753.31 -11825.654 39000 3060 1.0188657 154.80555 -11919.083 0.40286642 -11918.681 925753.31 -11829.232 40000 3060 1.0349332 146.30373 -11919.34 0.40921962 -11918.931 925753.31 -11834.396 41000 3060 1.0122203 141.84699 -11919.554 0.40023876 -11919.154 925753.31 -11837.193 42000 3060 0.9776102 143.24991 -11919.746 0.38655371 -11919.359 925753.31 -11836.588 43000 3060 0.98658146 136.22559 -11919.903 0.390101 -11919.512 925753.31 -11840.8 44000 3060 0.99986904 131.79314 -11920.041 0.395355 -11919.646 925753.31 -11843.495 45000 3060 0.99924318 129.5423 -11920.191 0.39510753 -11919.796 925753.31 -11844.945 46000 3060 1.0091522 124.86994 -11920.321 0.39902562 -11919.922 925753.31 -11847.77 47000 3060 0.99588079 122.61898 -11920.432 0.39377802 -11920.038 925753.31 -11849.188 48000 3060 1.000222 118.51555 -11920.547 0.39549454 -11920.152 925753.31 -11851.672 49000 3060 0.9900734 111.31833 -11920.669 0.39148174 -11920.277 925753.31 -11855.956 50000 3060 0.99023478 110.11134 -11920.783 0.39154555 -11920.391 925753.31 -11856.768 51000 3060 0.99427857 114.06725 -11920.884 0.39314449 -11920.49 925753.31 -11854.581 51656 3060 0.98942813 113.30669 -11920.944 0.39122659 -11920.552 925753.31 -11855.083 Loop time of 623.014 on 8 procs (2 MPI x 4 OpenMP) for 50000 steps with 3060 atoms Pair time (%) = 336.963 (54.0859) Neigh time (%) = 0.0159431 (0.00255902) Comm time (%) = 29.3717 (4.71445) Outpt time (%) = 0.34216 (0.0549202) Other time (%) = 256.322 (41.1422) Nlocal: 1530 ave 1545 max 1515 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 1265 ave 1286 max 1244 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 181229 ave 183788 max 178670 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 362458 Ave neighs/atom = 118.45 Neighbor list builds = 12 Dangerous builds = 0 unfix 1 unfix 2 fix 3 all nvt/omp temp 1.0 300.0 0.005 fix 4 all qeq/comb/omp 1 0.001 file fq2.out run 20000 Last active /omp style is pair_style comb/omp Memory usage per processor = 19.3304 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Enthalpy 51656 3060 0.98942813 113.30669 -11920.944 0.39122659 -11920.552 925753.31 -11855.083 52000 3060 6.0714191 108.66778 -11920.991 2.4006803 -11918.591 925753.31 -11855.801 53000 3060 20.676856 -15.824302 -11920.826 8.1757693 -11912.65 925753.31 -11921.793 54000 3060 35.83889 -78.494256 -11920.149 14.17094 -11905.978 925753.31 -11951.333 55000 3060 51.029444 -129.22471 -11918.978 20.177388 -11898.8 925753.31 -11973.467 56000 3060 66.979594 -223.55359 -11916.072 26.484186 -11889.587 925753.31 -12018.759 57000 3060 80.67004 -463.63928 -11912.709 31.897481 -11880.812 925753.31 -12148.707 58000 3060 97.559918 -461.60219 -11909.571 38.575853 -11870.995 925753.31 -12137.713 59000 3060 113.8341 -501.84396 -11903.478 45.010776 -11858.467 925753.31 -12148.437 60000 3060 124.16665 -350.13326 -11902.922 49.096336 -11853.826 925753.31 -12056.136 61000 3060 143.32735 -355.66968 -11900.49 56.672606 -11843.817 925753.31 -12049.326 62000 3060 155.51288 -530.97758 -11897.206 61.490848 -11835.716 925753.31 -12142.52 63000 3060 175.29051 -301.62593 -11896.954 69.311055 -11827.643 925753.31 -12001.926 64000 3060 186.84793 -288.88218 -11892.766 73.880939 -11818.885 925753.31 -11985.804 65000 3060 200.27981 -579.26753 -11890.479 79.191996 -11811.287 925753.31 -12145.994 66000 3060 216.41554 -324.10588 -11889.505 85.572172 -11803.932 925753.31 -11991.204 67000 3060 229.63019 -582.38285 -11879.435 90.797335 -11788.638 925753.31 -12125.144 68000 3060 247.30277 -512.39103 -11876.588 97.785192 -11778.803 925753.31 -12074.868 69000 3060 260.73646 -490.50103 -11875.623 103.09697 -11772.527 925753.31 -12055.943 70000 3060 278.32701 -220.57066 -11879.483 110.05239 -11769.431 925753.31 -11896.879 71000 3060 295.88316 -304.18986 -11877.198 116.99421 -11760.203 925753.31 -11935.967 71656 3060 302.51055 -430.63331 -11866.777 119.61472 -11747.162 925753.31 -11995.986 Loop time of 632.658 on 8 procs (2 MPI x 4 OpenMP) for 20000 steps with 3060 atoms Pair time (%) = 132.352 (20.92) Neigh time (%) = 0.0781549 (0.0123534) Comm time (%) = 12.8728 (2.03472) Outpt time (%) = 0.141857 (0.0224223) Other time (%) = 487.214 (77.0106) Nlocal: 1530 ave 1556 max 1504 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 1419.5 ave 1539 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 180963 ave 184205 max 177721 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 361926 Ave neighs/atom = 118.276 Neighbor list builds = 54 Dangerous builds = 0 unfix 3 unfix 4 fix 5 all nvt/omp temp 300.0 300.0 0.005 fix 6 all qeq/comb/omp 1 0.001 file fq3.out run 20000 Last active /omp style is pair_style comb/omp Memory usage per processor = 19.3304 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Enthalpy 71656 3060 302.51055 -430.64022 -11866.778 119.61472 -11747.164 925753.31 -11995.992 72000 3060 300.11897 -475.74205 -11863.455 118.66907 -11744.786 925753.31 -12019.674 73000 3060 302.60284 -737.31734 -11853.236 119.65122 -11733.585 925753.31 -12159.614 74000 3060 302.14296 -458.04931 -11852.504 119.46938 -11733.034 925753.31 -11997.7 75000 3060 296.02554 -624.42553 -11844.526 117.05051 -11727.476 925753.31 -12088.275 76000 3060 300.32467 -435.19912 -11854.048 118.75041 -11735.298 925753.31 -11986.76 77000 3060 295.38422 -443.76226 -11845.805 116.79693 -11729.008 925753.31 -11985.419 78000 3060 294.818 -550.84344 -11840.696 116.57304 -11724.123 925753.31 -12042.405 79000 3060 300.26485 -519.79592 -11843.102 118.72676 -11724.375 925753.31 -12024.718 80000 3060 298.73982 -402.18958 -11848.129 118.12375 -11730.005 925753.31 -11962.394 81000 3060 305.47626 -524.94303 -11842.831 120.78738 -11722.044 925753.31 -12025.361 82000 3060 291.80121 -412.41555 -11842.328 115.38018 -11726.947 925753.31 -11965.245 83000 3060 297.62775 56.061948 -11849.318 117.68403 -11731.633 925753.31 -11699.24 84000 3060 305.0561 -151.47797 -11839.155 120.62125 -11718.534 925753.31 -11806.06 85000 3060 303.7215 166.67687 -11842.328 120.09354 -11722.234 925753.31 -11625.927 86000 3060 305.83305 15.735606 -11840.388 120.92846 -11719.46 925753.31 -11710.368 87000 3060 304.59656 -216.13382 -11835.44 120.43955 -11715 925753.31 -11839.884 88000 3060 297.88719 -312.55595 -11842.241 117.78661 -11724.455 925753.31 -11905.052 89000 3060 301.21048 -595.58949 -11840.259 119.10067 -11721.159 925753.31 -12065.296 90000 3060 299.30043 -840.77004 -11835.706 118.34542 -11717.361 925753.31 -12203.166 91000 3060 301.49845 -611.32792 -11838.436 119.21453 -11719.222 925753.31 -12072.453 91656 3060 305.69287 -386.15547 -11839.674 120.87304 -11718.801 925753.31 -11941.925 Loop time of 1987.21 on 8 procs (2 MPI x 4 OpenMP) for 20000 steps with 3060 atoms Pair time (%) = 175.414 (8.82715) Neigh time (%) = 0.163183 (0.00821168) Comm time (%) = 77.7328 (3.91165) Outpt time (%) = 0.144083 (0.00725051) Other time (%) = 1733.76 (87.2457) Nlocal: 1530 ave 1532 max 1528 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 1687.5 ave 1747 max 1628 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 180175 ave 180511 max 179839 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 360350 Ave neighs/atom = 117.761 Neighbor list builds = 71 Dangerous builds = 0 unfix 5 unfix 6 fix 7 all nvt/omp temp 300.0 1700.0 0.005 fix 8 all qeq/comb/omp 1 0.001 file fq4.out run 126000 Last active /omp style is pair_style comb/omp Memory usage per processor = 19.3304 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Enthalpy 91656 3060 305.69287 -386.17435 -11839.676 120.87304 -11718.803 925753.31 -11941.939 92000 3060 304.45849 -298.93955 -11842.698 120.38495 -11722.313 925753.31 -11895.043 93000 3060 312.63199 -461.01823 -11828.789 123.61681 -11705.172 925753.31 -11971.553 94000 3060 325.20655 -375.43331 -11829.517 128.58888 -11700.928 925753.31 -11917.857 95000 3060 341.92017 -451.20303 -11825.134 135.19755 -11689.937 925753.31 -11950.646 96000 3060 348.33391 -243.14003 -11824.417 137.73359 -11686.684 925753.31 -11827.172 97000 3060 352.35068 -79.420096 -11825.289 139.32185 -11685.968 925753.31 -11731.857 98000 3060 366.22205 -115.34508 -11821.226 144.80668 -11676.419 925753.31 -11743.067 99000 3060 381.55812 -199.47764 -11824.705 150.87067 -11673.834 925753.31 -11789.094 100000 3060 386.99227 -227.01402 -11818.558 153.01937 -11665.538 925753.31 -11796.709 101000 3060 403.76939 -229.95909 -11817.835 159.65316 -11658.182 925753.31 -11791.054 102000 3060 417.68509 -306.41565 -11810.613 165.15552 -11645.457 925753.31 -11822.507 103000 3060 432.08877 -809.96173 -11800.911 170.85083 -11630.061 925753.31 -12098.064 104000 3060 429.92165 -1041.7052 -11794.911 169.99394 -11624.917 925753.31 -12226.824 105000 3060 444.51555 -801.06956 -11788.959 175.76446 -11613.194 925753.31 -12076.06 106000 3060 469.16085 -749.25954 -11781.437 185.50938 -11595.928 925753.31 -12028.857 107000 3060 491.10179 -633.33955 -11787.625 194.18498 -11593.44 925753.31 -11959.39 108000 3060 476.14733 -365.74565 -11790.373 188.27188 -11602.101 925753.31 -11813.433 109000 3060 497.97141 -468.7039 -11794.558 196.90127 -11597.656 925753.31 -11868.478 110000 3060 500.32112 -59.24525 -11790.944 197.83036 -11593.114 925753.31 -11627.346 111000 3060 520.35449 -394.70465 -11782.149 205.7517 -11576.398 925753.31 -11804.462 112000 3060 534.70607 -831.44605 -11776.752 211.42641 -11565.325 925753.31 -12045.743 113000 3060 534.75592 -913.55201 -11764.162 211.44612 -11552.716 925753.31 -12080.576 114000 3060 532.26042 -725.52572 -11772.68 210.45938 -11562.221 925753.31 -11981.436 115000 3060 555.22857 -407.33566 -11768.627 219.54114 -11549.086 925753.31 -11784.449 116000 3060 571.49887 -421.48395 -11772.854 225.97453 -11546.879 925753.31 -11790.417 117000 3060 586.35528 -517.33806 -11768.209 231.84886 -11536.36 925753.31 -11835.283 118000 3060 589.41569 -774.11423 -11766.743 233.05896 -11533.684 925753.31 -11980.975 119000 3060 590.20691 -1355.0138 -11752.359 233.37182 -11518.987 925753.31 -12301.927 120000 3060 625.85225 -1478.5478 -11745.653 247.46623 -11498.187 925753.31 -12352.506 121000 3060 615.53373 -1576.2442 -11724.353 243.38621 -11480.967 925753.31 -12391.736 122000 3060 644.49286 -1015.199 -11740.411 254.83685 -11485.574 925753.31 -12072.166 123000 3060 659.2852 -274.61878 -11752.14 260.68584 -11491.454 925753.31 -11650.131 124000 3060 676.47677 -292.84636 -11753.298 267.4835 -11485.815 925753.31 -11655.024 125000 3060 653.08327 -377.02322 -11752.017 258.23356 -11493.784 925753.31 -11711.631 126000 3060 666.58407 -558.07176 -11750.222 263.57186 -11486.65 925753.31 -11809.11 127000 3060 694.34189 -514.2165 -11748.177 274.54749 -11473.629 925753.31 -11770.749 128000 3060 700.50519 -1401.5841 -11722.401 276.9845 -11445.416 925753.31 -12255.265 129000 3060 709.73548 -1769.5563 -11703.525 280.63422 -11422.891 925753.31 -12445.358 130000 3060 731.85207 -1952.1958 -11687.478 289.37927 -11398.099 925753.31 -12526.097 131000 3060 730.36821 -1550.9207 -11699.636 288.79254 -11410.844 925753.31 -12306.981 132000 3060 748.4073 -973.99813 -11714.577 295.92532 -11418.651 925753.31 -11981.437 133000 3060 771.71996 -331.51675 -11732.078 305.14331 -11426.934 925753.31 -11618.488 134000 3060 763.17535 -633.4227 -11729.13 301.76471 -11427.365 925753.31 -11793.363 135000 3060 763.64641 -1157.4032 -11716.045 301.95097 -11414.094 925753.31 -12082.853 136000 3060 801.19684 -1136.4305 -11704.526 316.79866 -11387.727 925753.31 -12044.368 137000 3060 804.35996 -1030.5308 -11702.397 318.04938 -11384.347 925753.31 -11979.798 138000 3060 810.18371 -1134.4803 -11710.239 320.35214 -11389.887 925753.31 -12045.401 139000 3060 816.34029 -1270.2513 -11717.081 322.78649 -11394.294 925753.31 -12128.258 140000 3060 851.12871 -1595.7642 -11701.496 336.54207 -11364.954 925753.31 -12287.002 141000 3060 850.68425 -1462.7296 -11690.563 336.36632 -11354.197 925753.31 -12199.377 142000 3060 873.6406 -1844.0299 -11684.833 345.44342 -11339.39 925753.31 -12404.888 143000 3060 865.25419 -1893.4406 -11659.493 342.12738 -11317.366 925753.31 -12411.414 144000 3060 913.18422 -1353.026 -11702.594 361.07923 -11341.515 925753.31 -12123.307 145000 3060 874.15042 -849.43413 -11722.2 345.645 -11376.555 925753.31 -11867.367 146000 3060 903.84371 -841.26728 -11727.859 357.38594 -11370.473 925753.31 -11856.565 147000 3060 919.09866 -1107.1929 -11718.87 363.41784 -11355.453 925753.31 -11995.199 148000 3060 905.91945 -1909.9066 -11680.551 358.20669 -11322.345 925753.31 -12425.908 149000 3060 947.47107 -2401.2264 -11654.35 374.63649 -11279.714 925753.31 -12667.166 150000 3060 940.72149 -2195.4105 -11671.872 371.96766 -11299.904 925753.31 -12568.434 151000 3060 960.24988 -1376.0015 -11689.107 379.68931 -11309.418 925753.31 -12104.485 152000 3060 973.66486 -1357.9901 -11693.171 384.99369 -11308.178 925753.31 -12092.838 153000 3060 989.70738 -1668.3289 -11686.483 391.33701 -11295.146 925753.31 -12259.122 154000 3060 994.40491 -1711.7938 -11681.978 393.19445 -11288.784 925753.31 -12277.875 155000 3060 994.53645 -1708.4688 -11672.898 393.24646 -11279.651 925753.31 -12266.821 156000 3060 1004.5663 -1394.9036 -11687.167 397.21235 -11289.955 925753.31 -12095.944 157000 3060 1042.3591 -1437.9935 -11690.045 412.15587 -11277.889 925753.31 -12108.776 158000 3060 1045.0792 -1573.9228 -11686.946 413.23142 -11273.715 925753.31 -12183.143 159000 3060 1062.5329 -2023.4059 -11669.291 420.13272 -11249.158 925753.31 -12418.302 160000 3060 1044.5342 -2532.8426 -11638.209 413.01589 -11225.193 925753.31 -12688.694 161000 3060 1072.4535 -2305.979 -11639.024 424.05537 -11214.968 925753.31 -12547.386 162000 3060 1091.7234 -2018.6192 -11644.067 431.67486 -11212.392 925753.31 -12378.77 163000 3060 1088.3555 -1623.9774 -11654.153 430.34316 -11223.809 925753.31 -12162.159 164000 3060 1093.4217 -1478.7756 -11637.339 432.34636 -11204.993 925753.31 -12059.444 165000 3060 1113.2792 -1382.2147 -11601.574 440.19814 -11161.376 925753.31 -11960.033 166000 3060 1128.9775 -1127.1239 -11593.184 446.40535 -11146.779 925753.31 -11798.042 167000 3060 1150.7734 -1087.875 -11572.261 455.02362 -11117.238 925753.31 -11745.823 168000 3060 1164.212 -871.98936 -11564.348 460.33731 -11104.011 925753.31 -11607.855 169000 3060 1192.446 -1008.2287 -11521.76 471.50126 -11050.259 925753.31 -11632.824 170000 3060 1183.9419 -813.54948 -11485.611 468.13867 -11017.472 925753.31 -11487.549 171000 3060 1193.8877 -329.67469 -11412.252 472.07131 -10940.181 925753.31 -11130.67 172000 3060 1181.3525 -330.99173 -11351.058 467.11478 -10883.943 925753.31 -11075.193 173000 3060 1189.9545 -318.79823 -11303.904 470.51609 -10833.388 925753.31 -11017.593 174000 3060 1234.2149 -505.72935 -11292.151 488.01693 -10804.134 925753.31 -11096.349 175000 3060 1217.7362 -412.95437 -11254.704 481.50115 -10773.203 925753.31 -11011.812 176000 3060 1247.816 221.05758 -11241.924 493.39489 -10748.529 925753.31 -10620.799 177000 3060 1242.0467 75.432243 -11220.489 491.11367 -10729.376 925753.31 -10685.79 178000 3060 1244.9626 194.07641 -11199.392 492.26664 -10707.126 925753.31 -10594.986 179000 3060 1252.1288 293.8863 -11207.959 495.10021 -10712.859 925753.31 -10543.049 180000 3060 1300.8456 4.9955104 -11194.158 514.36318 -10679.795 925753.31 -10676.909 181000 3060 1287.6581 19.817889 -11164.372 509.14874 -10655.223 925753.31 -10643.772 182000 3060 1355.8789 21.067414 -11143.408 536.12372 -10607.285 925753.31 -10595.112 183000 3060 1312.4148 206.54212 -11112.68 518.9377 -10593.742 925753.31 -10474.4 184000 3060 1277.3023 130.42225 -11097.434 505.054 -10592.38 925753.31 -10517.021 185000 3060 1342.9878 -28.160806 -11081.312 531.02651 -10550.285 925753.31 -10566.557 186000 3060 1358.8011 94.708309 -11077.657 537.27916 -10540.378 925753.31 -10485.654 187000 3060 1357.6219 -476.21472 -11053.797 536.81292 -10516.984 925753.31 -10792.146 188000 3060 1366.9565 63.775264 -11059.254 540.50388 -10518.751 925753.31 -10481.901 189000 3060 1394.1272 -185.89028 -11045.505 551.24735 -10494.257 925753.31 -10601.666 190000 3060 1376.2535 34.115347 -11012.254 544.17996 -10468.074 925753.31 -10448.362 191000 3060 1374.245 28.036069 -11032.951 543.38579 -10489.565 925753.31 -10473.366 192000 3060 1452.0846 -106.4966 -11019.627 574.16409 -10445.462 925753.31 -10506.997 193000 3060 1387.9189 -306.86395 -11009.338 548.79256 -10460.545 925753.31 -10637.854 194000 3060 1429.2848 12.412155 -11008.228 565.1489 -10443.079 925753.31 -10435.907 195000 3060 1435.4004 -131.63199 -10990.269 567.56706 -10422.702 925753.31 -10498.76 196000 3060 1474.6165 -85.058538 -10980.247 583.07336 -10397.173 925753.31 -10446.321 197000 3060 1469.0843 114.56439 -10959.357 580.88591 -10378.471 925753.31 -10312.275 198000 3060 1482.0275 124.55165 -10963.859 586.00374 -10377.855 925753.31 -10305.888 199000 3060 1449.9107 -55.455198 -10959.332 573.30454 -10386.027 925753.31 -10418.07 200000 3060 1481.2565 180.34196 -10946.901 585.69888 -10361.202 925753.31 -10256.999 201000 3060 1501.3082 239.97865 -10964.491 593.62745 -10370.864 925753.31 -10232.202 202000 3060 1506.73 314.6818 -10973.101 595.77128 -10377.33 925753.31 -10195.504 203000 3060 1540.0556 95.940016 -10954.761 608.94845 -10345.813 925753.31 -10290.378 204000 3060 1542.6015 6.7803724 -10945.06 609.95511 -10335.105 925753.31 -10331.187 205000 3060 1567.3644 321.03636 -10915.783 619.74651 -10296.036 925753.31 -10110.538 206000 3060 1551.8877 371.12129 -10915.418 613.62693 -10301.791 925753.31 -10087.354 207000 3060 1560.7312 464.25595 -10921.565 617.12369 -10304.441 925753.31 -10036.189 208000 3060 1596.5773 802.07162 -10917.3 631.29749 -10286.002 925753.31 -9822.5573 209000 3060 1591.5132 304.17349 -10932.95 629.2951 -10303.655 925753.31 -10127.9 210000 3060 1577.6445 106.96274 -10919.689 623.81133 -10295.878 925753.31 -10234.074 211000 3060 1606.6069 579.54362 -10936.389 635.26328 -10301.126 925753.31 -9966.2601 212000 3060 1628.713 349.995 -10936.04 644.00419 -10292.036 925753.31 -10089.805 213000 3060 1634.0032 344.07626 -10917.385 646.09595 -10271.289 925753.31 -10072.479 214000 3060 1634.8058 118.15481 -10911.15 646.41331 -10264.737 925753.31 -10196.466 215000 3060 1642.9567 -136.74087 -10864.372 649.63621 -10214.736 925753.31 -10293.746 216000 3060 1720.5208 322.87135 -10799.951 680.3056 -10119.645 925753.31 -9933.0869 217000 3060 1632.7539 359.11868 -10708.416 645.60196 -10062.814 925753.31 -9855.3118 217656 3060 1730.7802 -307.14283 -10676.808 684.36225 -9992.4454 925753.31 -10169.915 Loop time of 20759.2 on 8 procs (2 MPI x 4 OpenMP) for 126000 steps with 3060 atoms Pair time (%) = 959.452 (4.62182) Neigh time (%) = 2.15205 (0.0103667) Comm time (%) = 261.762 (1.26095) Outpt time (%) = 0.97234 (0.00468391) Other time (%) = 19534.8 (94.1022) Nlocal: 1530 ave 2216 max 844 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 4106.5 ave 4533 max 3680 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 324600 ave 492901 max 156299 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 649200 Ave neighs/atom = 212.157 Neighbor list builds = 972 Dangerous builds = 0 unfix 7 unfix 8 fix 9 all nvt/omp temp 1700.0 1700.0 0.005 fix 10 all qeq/comb/omp 1 0.001 file fq5.out run 60000 Last active /omp style is pair_style comb/omp Memory usage per processor = 22.5945 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Enthalpy 217656 3060 1730.7802 -307.37303 -10676.853 684.36225 -9992.4904 925753.31 -10170.094 218000 3060 1674.5231 -33.432325 -10657.379 662.11779 -9995.2616 925753.31 -10014.579 219000 3060 1721.3544 154.93569 -10608.434 680.6352 -9927.7992 925753.31 -9838.2758 220000 3060 1710.3597 250.83577 -10611.592 676.28784 -9935.3038 925753.31 -9790.3684 221000 3060 1659.6436 -335.47051 -10545.488 656.23433 -9889.2539 925753.31 -10083.092 222000 3060 1700.932 93.349844 -10535.376 672.56005 -9862.8158 925753.31 -9808.8774 223000 3060 1713.7885 229.00347 -10514.507 677.64359 -9836.8637 925753.31 -9704.5433 224000 3060 1674.9813 162.2752 -10487.892 662.29897 -9825.5931 925753.31 -9731.8289 225000 3060 1684.9597 -164.85506 -10487.881 666.24451 -9821.6369 925753.31 -9916.8917 226000 3060 1674.7749 -29.702081 -10484.101 662.21735 -9821.8838 925753.31 -9839.0459 227000 3060 1668.8709 810.77544 -10442.917 659.88286 -9783.0343 925753.31 -9314.5603 228000 3060 1692.7431 867.98948 -10415.254 669.3221 -9745.932 925753.31 -9244.3991 229000 3060 1749.0709 384.88291 -10385.915 691.5945 -9694.32 925753.31 -9471.9309 230000 3060 1685.6696 562.31317 -10342.083 666.52518 -9675.5574 925753.31 -9350.6473 231000 3060 1692.4938 182.74875 -10308.498 669.22352 -9639.2745 925753.31 -9533.6804 232000 3060 1696.5665 892.95426 -10252.491 670.8339 -9581.6574 925753.31 -9065.6996 233000 3060 1707.9275 464.05524 -10127.233 675.32614 -9451.9073 925753.31 -9183.7716 234000 3060 1672.0624 18.016513 -10101.02 661.1448 -9439.8753 925753.31 -9429.4651 235000 3060 1711.775 514.18644 -9966.4563 676.84744 -9289.6088 925753.31 -8992.5068 236000 3060 1727.6217 640.23701 -9907.5462 683.11333 -9224.4329 925753.31 -8854.4977 237000 3060 1711.774 -638.79902 -9877.833 676.84706 -9200.986 925753.31 -9570.0903 238000 3060 1754.0312 -1050.2137 -9840.9804 693.55584 -9147.4245 925753.31 -9754.2483 239000 3060 1692.3915 -507.2489 -9765.1153 669.1831 -9095.9322 925753.31 -9389.0256 240000 3060 1714.8369 -168.20228 -9705.8127 678.05814 -9027.7546 925753.31 -9124.9435 241000 3060 1689.6171 -265.03713 -9677.3954 668.08606 -9009.3094 925753.31 -9162.4504 242000 3060 1694.5675 421.1558 -9642.5485 670.04348 -8972.505 925753.31 -8729.157 243000 3060 1696.5413 417.10614 -9612.2571 670.82394 -8941.4332 925753.31 -8700.4252 244000 3060 1704.5742 -329.83857 -9576.3164 674.00019 -8902.3162 925753.31 -9092.9001 245000 3060 1694.1669 1289.075 -9596.8789 669.88509 -8926.9939 925753.31 -8182.1536 246000 3060 1680.5447 179.03256 -9618.2186 664.49878 -8953.7199 925753.31 -8850.2731 247000 3060 1744.2769 -290.55667 -9579.3595 689.6989 -8889.6606 925753.31 -9057.5471 248000 3060 1671.2479 -268.85116 -9561.5935 660.82277 -8900.7707 925753.31 -9056.1156 249000 3060 1675.7356 261.52339 -9595.47 662.59722 -8932.8728 925753.31 -8781.762 250000 3060 1686.7712 545.08551 -9613.2669 666.96076 -8946.3061 925753.31 -8631.3503 251000 3060 1640.4367 61.310436 -9600.6476 648.63982 -8952.0078 925753.31 -8916.582 252000 3060 1662.722 367.74571 -9592.1896 657.45158 -8934.738 925753.31 -8722.2509 253000 3060 1707.8748 268.34936 -9593.8894 675.30528 -8918.5841 925753.31 -8763.5292 254000 3060 1716.967 414.23779 -9581.2603 678.90038 -8902.3599 925753.31 -8663.0093 255000 3060 1713.9695 192.08199 -9526.0007 677.71518 -8848.2855 925753.31 -8737.2987 256000 3060 1658.4117 149.00028 -9527.1295 655.74722 -8871.3823 925753.31 -8785.2885 257000 3060 1675.2062 13.266339 -9521.6799 662.38788 -8859.2921 925753.31 -8851.6266 258000 3060 1655.9543 326.3925 -9534.7257 654.77555 -8879.9502 925753.31 -8691.3574 259000 3060 1679.8518 53.457261 -9531.7045 664.2248 -8867.4797 925753.31 -8836.5916 260000 3060 1680.8 427.33857 -9537.8419 664.59973 -8873.2421 925753.31 -8626.3217 261000 3060 1718.0753 1109.5169 -9499.1731 679.33864 -8819.8344 925753.31 -8178.7447 262000 3060 1655.0612 -472.45793 -9483.9746 654.42242 -8829.5521 925753.31 -9102.543 263000 3060 1652.8497 -428.37821 -9422.9459 653.54798 -8769.3979 925753.31 -9016.919 264000 3060 1689.6253 432.60502 -9444.1701 668.08931 -8776.0808 925753.31 -8526.1174 265000 3060 1749.6485 967.82901 -9483.0036 691.82289 -8791.1808 925753.31 -8231.9596 266000 3060 1688.5788 549.06382 -9410.0795 667.6755 -8742.404 925753.31 -8425.1495 267000 3060 1685.378 41.474251 -9414.6592 666.4099 -8748.2493 925753.31 -8724.285 268000 3060 1683.9413 -781.13265 -9371.1192 665.84181 -8705.2774 925753.31 -9156.6235 269000 3060 1664.5379 -387.17168 -9344.9934 658.16959 -8686.8238 925753.31 -8910.5354 270000 3060 1780.0531 1550.4354 -9279.9099 703.84506 -8576.0649 925753.31 -7680.2081 271000 3060 1711.2761 -319.86764 -9285.0746 676.65016 -8608.4245 925753.31 -8793.2471 272000 3060 1690.0939 146.89058 -9236.4665 668.2746 -8568.1919 925753.31 -8483.3171 273000 3060 1649.2128 -195.37227 -9223.0769 652.10991 -8570.967 925753.31 -8683.855 274000 3060 1696.6429 543.6412 -9238.9055 670.86411 -8568.0414 925753.31 -8253.9202 275000 3060 1691.5602 -868.01004 -9274.7554 668.85439 -8605.901 925753.31 -9107.4458 276000 3060 1713.6521 -755.24841 -9279.0844 677.58967 -8601.4948 925753.31 -9037.8847 277000 3060 1670.5274 219.36569 -9255.0258 660.53786 -8594.4879 925753.31 -8467.7363 277656 3060 1683.8278 294.10939 -9231.6196 665.79693 -8565.8227 925753.31 -8395.8834 Loop time of 28461.6 on 8 procs (2 MPI x 4 OpenMP) for 60000 steps with 3060 atoms Pair time (%) = 543.783 (1.91059) Neigh time (%) = 2.18108 (0.00766325) Comm time (%) = 446.21 (1.56776) Outpt time (%) = 0.405531 (0.00142484) Other time (%) = 27469 (96.5126) Nlocal: 1530 ave 2792 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 2286.5 ave 3080 max 1493 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 337521 ave 638713 max 36329 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 675042 Ave neighs/atom = 220.602 Neighbor list builds = 643 Dangerous builds = 0 #unfix 5 #fix 6 all nvt temp 400 0.1 0.005 #run 60000 #unfix 6 #fix 7 all nvt temp 0.1 0.1 0.005 #run 20000