Tue Sep 16 13:53:56 HKT 2014 LAMMPS (5 Jun 2013) Lattice spacing in x,y,z = 4.07 4.07 4.07 Created orthogonal box = (0 0 0) to (8.14 12.21 16.28) 1 by 2 by 2 MPI processor grid Created 96 atoms Changing box ... triclinic box = (0 0 0) to (8.14 12.21 16.28) with tilt (0 0 0) WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... Memory usage per processor = 2.93208 Mbytes Step Temp PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume 0 0 -273.48726 15545.172 15545.172 15545.172 15545.172 -2.6864756e-12 -1.0526037e-11 2.7483126e-13 8.14 12.21 16.28 1618.0594 1 0 -273.49192 15219.937 15219.937 15219.937 15219.937 -3.6132905e-11 -3.6253108e-11 3.688503e-11 8.140814 12.211221 16.281628 1618.5449 2 0 -273.49649 14892.47 14892.47 14892.47 14892.47 -6.0426614e-13 -2.712331e-12 -2.699971e-11 8.141628 12.212442 16.283256 1619.0305 3 0 -273.50095 14562.753 14562.753 14562.753 14562.753 -2.6078621e-11 -1.197873e-11 5.8898281e-12 8.142442 12.213663 16.284884 1619.5161 4 0 -273.50532 14230.505 14230.505 14230.505 14230.505 -3.0881444e-12 -3.1979451e-12 1.6909306e-11 8.143256 12.214884 16.286512 1620.0019 5 0 -273.50958 13895.859 13895.859 13895.859 13895.859 -1.5576733e-11 -3.1702304e-11 -6.174437e-13 8.14407 12.216105 16.28814 1620.4877 6 0 -273.51375 13561.019 13561.019 13561.019 13561.019 2.8253298e-11 1.7742756e-11 -2.0273516e-11 8.144884 12.217326 16.289768 1620.9737 7 0 -273.51781 13226.202 13226.202 13226.202 13226.202 -9.4926484e-12 -3.0449152e-11 -2.1693564e-11 8.145698 12.218547 16.291396 1621.4597 8 0 -273.52177 12893.133 12893.133 12893.133 12893.133 2.531985e-11 3.2626553e-11 5.0721953e-13 8.146512 12.219768 16.293024 1621.9459 9 0 -273.52563 12561.542 12561.542 12561.542 12561.542 -1.2919943e-11 -1.9480986e-11 -3.7194087e-11 8.147326 12.220989 16.294652 1622.4321 10 0 -273.5294 12231.424 12231.424 12231.424 12231.424 9.7101731e-12 2.2934504e-11 1.9920411e-11 8.14814 12.22221 16.29628 1622.9185 11 0 -273.53306 11902.762 11902.762 11902.762 11902.762 -1.4066116e-11 -1.8346214e-11 2.390007e-11 8.148954 12.223431 16.297908 1623.4049 12 0 -273.53662 11574.705 11574.705 11574.705 11574.705 1.7847798e-11 2.2585303e-11 6.983028e-13 8.149768 12.224652 16.299536 1623.8914 13 0 -273.54009 11248.429 11248.429 11248.429 11248.429 -2.9792171e-11 -2.744466e-11 -1.1977096e-11 8.150582 12.225873 16.301164 1624.3781 14 0 -273.54346 10922.712 10922.712 10922.712 10922.712 1.2425081e-11 1.2472975e-11 1.9595502e-11 8.151396 12.227094 16.302792 1624.8648 15 0 -273.54673 10598.133 10598.133 10598.133 10598.133 1.3679911e-12 1.2749677e-11 -1.069769e-11 8.15221 12.228315 16.30442 1625.3516 16 0 -273.5499 10274.732 10274.732 10274.732 10274.732 4.9263701e-11 2.231209e-11 -2.4178839e-11 8.153024 12.229536 16.306048 1625.8386 17 0 -273.55297 9951.8218 9951.8218 9951.8218 9951.8218 3.7050357e-12 -9.2489176e-12 -1.1005733e-11 8.153838 12.230757 16.307676 1626.3256 18 0 -273.55595 9629.166 9629.166 9629.166 9629.166 4.4248935e-11 2.0576609e-11 8.1185691e-12 8.154652 12.231978 16.309304 1626.8127 19 0 -273.55883 9305.7181 9305.7181 9305.7181 9305.7181 2.3228006e-13 -1.0377453e-11 -9.6737812e-12 8.155466 12.233199 16.310932 1627.2999 20 0 -273.56161 8981.4493 8981.4493 8981.4493 8981.4493 -3.6334116e-11 -3.3977863e-11 -1.7251876e-11 8.15628 12.23442 16.31256 1627.7872 21 0 -273.56429 8656.726 8656.726 8656.726 8656.726 1.4201568e-12 1.5949453e-11 2.6122691e-11 8.157094 12.235641 16.314188 1628.2746 22 0 -273.56688 8331.6963 8331.6963 8331.6963 8331.6963 -3.552742e-11 -2.6654097e-11 -3.3036064e-11 8.157908 12.236862 16.315816 1628.7621 23 0 -273.56936 8005.9924 8005.9924 8005.9924 8005.9924 6.9361796e-12 5.1245163e-12 9.3619659e-12 8.158722 12.238083 16.317444 1629.2497 24 0 -273.57175 7680.5674 7680.5674 7680.5674 7680.5674 -2.5280658e-11 -1.9250409e-11 2.3329695e-11 8.159536 12.239304 16.319072 1629.7374 25 0 -273.57404 7356.3558 7356.3558 7356.3558 7356.3558 2.0860872e-11 2.5034411e-11 7.7742382e-13 8.16035 12.240525 16.3207 1630.2252 26 0 -273.57623 7033.3528 7033.3528 7033.3528 7033.3528 -3.7223369e-12 -1.3198616e-11 1.232598e-11 8.161164 12.241746 16.322328 1630.7131 27 0 -273.57833 6712.542 6712.542 6712.542 6712.542 2.256588e-11 1.785642e-11 3.0246866e-11 8.161978 12.242967 16.323956 1631.2011 28 0 -273.58032 6392.6836 6392.6836 6392.6836 6392.6836 -8.4588219e-12 -3.8359378e-12 -7.521981e-12 8.162792 12.244188 16.325584 1631.6892 29 0 -273.58222 6073.7587 6073.7587 6073.7587 6073.7587 2.7497423e-11 2.869622e-11 2.3540028e-11 8.163606 12.245409 16.327212 1632.1774 30 0 -273.58402 5755.4248 5755.4248 5755.4248 5755.4248 -1.3322422e-11 -1.1044707e-11 -2.63929e-11 8.16442 12.24663 16.32884 1632.6657 31 0 -273.58573 5436.8617 5436.8617 5436.8617 5436.8617 1.9373511e-11 1.4962396e-11 -5.3096763e-13 8.165234 12.247851 16.330468 1633.1541 32 0 -273.58734 5117.7111 5117.7111 5117.7111 5117.7111 -2.0038035e-11 -3.1099955e-12 1.802028e-11 8.166048 12.249072 16.332096 1633.6426 33 0 -273.58885 4798.1012 4798.1012 4798.1012 4798.1012 5.4799834e-12 2.8029214e-12 -1.5252791e-11 8.166862 12.250293 16.333724 1634.1311 34 0 -273.59026 4478.558 4478.558 4478.558 4478.558 -1.0303778e-11 3.0945339e-12 7.1140273e-12 8.167676 12.251514 16.335352 1634.6198 35 0 -273.59158 4159.0905 4159.0905 4159.0905 4159.0905 2.0985547e-11 2.3157872e-11 -4.0985218e-11 8.16849 12.252735 16.33698 1635.1086 36 0 -273.5928 3839.752 3839.752 3839.752 3839.752 4.0612721e-12 -9.4479803e-13 -2.4469589e-13 8.169304 12.253956 16.338608 1635.5975 37 0 -273.59393 3521.3266 3521.3266 3521.3266 3521.3266 4.1083034e-11 3.7107914e-11 4.0335575e-11 8.170118 12.255177 16.340236 1636.0864 38 0 -273.59495 3202.9154 3202.9154 3202.9154 3202.9154 2.9210098e-13 -9.1298539e-12 -3.6274866e-12 8.170932 12.256398 16.341864 1636.5755 39 0 -273.59588 2886.2964 2886.2964 2886.2964 2886.2964 -2.5147133e-11 -4.3238401e-11 1.4016658e-11 8.171746 12.257619 16.343492 1637.0647 40 0 -273.59671 2571.5142 2571.5142 2571.5142 2571.5142 -2.4983473e-12 1.6232469e-11 -2.674861e-12 8.17256 12.25884 16.34512 1637.5539 41 0 -273.59745 2258.1275 2258.1275 2258.1275 2258.1275 -4.1084857e-11 -1.6933463e-11 5.9046544e-12 8.173374 12.260061 16.346748 1638.0433 42 0 -273.59809 1946.0072 1946.0072 1946.0072 1946.0072 -2.6121987e-13 -7.2666619e-12 -9.2410771e-12 8.174188 12.261282 16.348376 1638.5327 43 0 -273.59864 1634.2406 1634.2406 1634.2406 1634.2406 -3.8567599e-11 -1.8144271e-11 1.5085181e-11 8.175002 12.262503 16.350004 1639.0223 44 0 -273.59909 1322.6967 1322.6967 1322.6967 1322.6967 5.8247754e-12 1.3439703e-11 -3.6616749e-13 8.175816 12.263724 16.351632 1639.5119 45 0 -273.59945 1011.3565 1011.3565 1011.3565 1011.3565 -1.8987571e-11 -4.4943805e-12 5.8298149e-12 8.17663 12.264945 16.35326 1640.0017 46 0 -273.59971 700.30347 700.30347 700.30347 700.30347 2.2488912e-11 2.1326685e-11 1.1859453e-11 8.177444 12.266166 16.354888 1640.4915 47 0 -273.59988 389.75743 389.75743 389.75743 389.75743 -1.1967697e-11 -1.8691693e-11 -1.7302857e-11 8.178258 12.267387 16.356516 1640.9815 48 0 -273.59995 80.561792 80.561792 80.561792 80.561792 9.4175568e-12 4.3345821e-12 5.5807744e-12 8.179072 12.268608 16.358144 1641.4715 49 0 -273.59995 0.0011734938 0.0011734943 0.001173493 0.0011734943 1.6388856e-12 3.8940465e-12 -9.5353347e-12 8.1792853 12.268928 16.358571 1641.5999 50 0 -273.59995 0.0011734938 0.0011734943 0.001173493 0.0011734943 1.6388856e-12 3.8940465e-12 -9.5353347e-12 8.1792853 12.268928 16.358571 1641.5999 Loop time of 0.00505495 on 4 procs for 50 steps with 96 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -273.487263104 -273.599953366 -273.599953366 Force two-norm initial, final = 27.1919 2.07256e-06 Force max component initial, final = 15.6993 1.19659e-06 Final line search alpha, max atom move = 0.5 5.98297e-07 Iterations, force evaluations = 50 58 Pair time (%) = 0.00261468 (51.7251) Neigh time (%) = 0 (0) Comm time (%) = 0.000577629 (11.427) Outpt time (%) = 0.000575006 (11.3751) Other time (%) = 0.00128764 (25.4728) Nlocal: 24 ave 24 max 24 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 581 ave 581 max 581 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 936 ave 936 max 936 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3744 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds = 0 System init for write_restart ... Reading restart file ... triclinic box = (-0.0196426 -0.0294639 -0.0392853) to (8.15964 12.2395 16.3193) with tilt (0 0 0) 1 by 2 by 2 MPI processor grid 96 atoms Changing box ... triclinic box = (-0.0196426 -0.0294639 -0.0392853) to (8.15963 12.2395 16.3193) with tilt (0 0 0) WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... Memory usage per processor = 2.93828 Mbytes Step Temp PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume 50 0 -273.59995 1.0304685 1.2303775 0.93051408 0.93051409 4.784487e-12 1.356404e-11 3.172924e-11 8.1792771 12.268928 16.358571 1641.5983 51 0 -273.59995 1.0304389 1.2303278 0.93049442 0.93049442 -2.6366886e-11 -7.2267785e-12 1.7764802e-11 8.1792771 12.268928 16.358571 1641.5983 52 0 -273.59995 1.0304354 1.2303223 0.93049195 0.93049196 4.4665892e-12 3.5834241e-12 -5.2458564e-12 8.1792771 12.268928 16.358571 1641.5983 53 0 -273.59995 1.0304352 1.230322 0.93049186 0.93049186 1.2782118e-11 7.9858215e-12 1.0527229e-12 8.1792771 12.268928 16.358571 1641.5983 54 0 -273.59995 1.030435 1.2303216 0.93049172 0.93049172 3.3266734e-12 6.7672716e-12 1.0209474e-11 8.1792771 12.268928 16.358571 1641.5983 55 0 -273.59995 1.030435 1.2303216 0.93049172 0.93049172 1.2057094e-11 5.101263e-12 1.8214296e-11 8.1792771 12.268928 16.358571 1641.5983 56 0 -273.59995 1.030435 1.2303216 0.93049171 0.93049171 -2.2055487e-11 -1.445704e-11 1.5505093e-11 8.1792771 12.268928 16.358571 1641.5983 57 0 -273.59995 1.030435 1.2303216 0.93049171 0.93049171 -1.038279e-12 -3.1202195e-12 -9.8635145e-12 8.1792771 12.268928 16.358571 1641.5983 Loop time of 0.00127101 on 4 procs for 7 steps with 96 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -273.599953364 -273.599953365 -273.599953365 Force two-norm initial, final = 0.000163704 6.59873e-12 Force max component initial, final = 2.36267e-05 7.72159e-13 Final line search alpha, max atom move = 1 7.72159e-13 Iterations, force evaluations = 7 14 Pair time (%) = 0.000758886 (59.7074) Neigh time (%) = 0 (0) Comm time (%) = 0.000290275 (22.8381) Outpt time (%) = 6.76513e-05 (5.32264) Other time (%) = 0.000154197 (12.1319) Nlocal: 24 ave 32 max 16 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 581 ave 589 max 573 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 936 ave 1248 max 624 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 3744 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds = 0 Reading restart file ... triclinic box = (-0.0196426 -0.0294639 -0.0392853) to (8.15964 12.2395 16.3193) with tilt (0 0 0) 1 by 2 by 2 MPI processor grid 96 atoms Changing box ... triclinic box = (-0.0196426 -0.0294639 -0.0392853) to (8.15965 12.2395 16.3193) with tilt (0 0 0) WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... Memory usage per processor = 2.93828 Mbytes Step Temp PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume 50 0 -273.59981 0.76246765 2.685532 -0.19906451 -0.19906451 -2.9381437e-12 -5.4269755e-12 1.0731218e-11 8.1792934 12.268928 16.358571 1641.6016 51 0 -273.59981 0.76246765 2.685532 -0.19906451 -0.19906451 1.4473696e-14 -6.5105095e-12 -3.3911482e-11 8.1792934 12.268928 16.358571 1641.6016 Loop time of 0.000304103 on 4 procs for 1 steps with 96 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -273.599810103 -273.599810103 -273.599810103 Force two-norm initial, final = 7.99545e-05 7.99545e-05 Force max component initial, final = 1.15366e-05 1.15366e-05 Final line search alpha, max atom move = 0.5 5.76828e-06 Iterations, force evaluations = 1 3 Pair time (%) = 0.000195503 (64.2885) Neigh time (%) = 0 (0) Comm time (%) = 7.35521e-05 (24.1866) Outpt time (%) = 0 (0) Other time (%) = 3.50475e-05 (11.5249) Nlocal: 24 ave 32 max 16 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 581 ave 589 max 573 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 936 ave 1248 max 624 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 3744 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds = 0 Reading restart file ... triclinic box = (-0.0196426 -0.0294639 -0.0392853) to (8.15964 12.2395 16.3193) with tilt (0 0 0) 1 by 2 by 2 MPI processor grid 96 atoms Changing box ... triclinic box = (-0.0196426 -0.0294639 -0.0392853) to (8.15964 12.2395 16.3193) with tilt (0 0 0) WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... Memory usage per processor = 2.93828 Mbytes Step Temp PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume 50 0 -273.59995 1.030493 0.93052863 1.2304218 0.93052863 2.5853108e-11 1.808871e-11 -2.9391615e-12 8.1792853 12.268916 16.358571 1641.5983 51 0 -273.59995 1.0304482 0.93049897 1.2303466 0.93049897 2.3228857e-12 2.2897016e-11 1.009067e-11 8.1792853 12.268916 16.358571 1641.5983 52 0 -273.59995 1.0304377 0.93049368 1.2303259 0.93049368 -1.0026333e-11 2.6005484e-12 -2.5463703e-12 8.1792853 12.268916 16.358571 1641.5983 53 0 -273.59995 1.0304364 0.93049246 1.2303244 0.93049246 -1.1712626e-11 1.2122348e-12 -5.6886997e-12 8.1792853 12.268916 16.358571 1641.5983 54 0 -273.59995 1.0304356 0.93049211 1.2303227 0.93049211 5.9799069e-12 8.9393852e-12 2.4380141e-11 8.1792853 12.268916 16.358571 1641.5983 55 0 -273.59995 1.030435 0.93049172 1.2303216 0.93049172 -2.7427659e-12 7.1582804e-12 1.2352605e-11 8.1792853 12.268916 16.358571 1641.5983 56 0 -273.59995 1.030435 0.93049171 1.2303216 0.93049171 4.8083057e-13 -1.5230816e-11 5.6480661e-12 8.1792853 12.268916 16.358571 1641.5983 57 0 -273.59995 1.030435 0.93049171 1.2303216 0.93049171 -1.8555997e-12 -2.796944e-12 9.8875018e-13 8.1792853 12.268916 16.358571 1641.5983 58 0 -273.59995 1.030435 0.93049171 1.2303216 0.93049171 -1.4336878e-11 -1.1682151e-11 -1.7364078e-11 8.1792853 12.268916 16.358571 1641.5983 59 0 -273.59995 1.030435 0.93049171 1.2303216 0.93049171 -9.2949289e-12 -3.6570212e-13 1.7594335e-11 8.1792853 12.268916 16.358571 1641.5983 60 0 -273.59995 1.030435 0.93049171 1.2303216 0.93049171 -1.5261291e-11 -9.3457209e-13 4.5238707e-12 8.1792853 12.268916 16.358571 1641.5983 61 0 -273.59995 1.030435 0.93049171 1.2303216 0.93049171 -5.3704034e-12 -8.7294451e-12 -1.6700397e-11 8.1792853 12.268916 16.358571 1641.5983 Loop time of 0.00153661 on 4 procs for 11 steps with 96 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -273.599953363 -273.599953365 -273.599953365 Force two-norm initial, final = 0.00020064 2.773e-11 Force max component initial, final = 3.54648e-05 4.14546e-12 Final line search alpha, max atom move = 1 4.14546e-12 Iterations, force evaluations = 11 22 Pair time (%) = 0.00101978 (66.3654) Neigh time (%) = 0 (0) Comm time (%) = 0.000199854 (13.0062) Outpt time (%) = 0.000109196 (7.10628) Other time (%) = 0.000207782 (13.5221) Nlocal: 24 ave 24 max 24 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 581 ave 581 max 581 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 936 ave 936 max 936 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3744 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds = 0 Reading restart file ... triclinic box = (-0.0196426 -0.0294639 -0.0392853) to (8.15964 12.2395 16.3193) with tilt (0 0 0) 1 by 2 by 2 MPI processor grid 96 atoms Changing box ... triclinic box = (-0.0196426 -0.0294639 -0.0392853) to (8.15964 12.2395 16.3193) with tilt (0 0 0) WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... Memory usage per processor = 2.93828 Mbytes Step Temp PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume 50 0 -273.59986 0.16568967 -0.4420558 1.3811806 -0.4420558 2.0249021e-11 2.229424e-11 1.6212762e-11 8.1792853 12.26894 16.358571 1641.6016 51 0 -273.59986 0.16568967 -0.4420558 1.3811806 -0.4420558 1.638884e-12 -3.9279038e-13 -1.693062e-11 8.1792853 12.26894 16.358571 1641.6016 Loop time of 0.000309587 on 4 procs for 1 steps with 96 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -273.599857858 -273.599857858 -273.599857858 Force two-norm initial, final = 0.000150124 0.000150124 Force max component initial, final = 2.35242e-05 2.35242e-05 Final line search alpha, max atom move = 0.5 1.17621e-05 Iterations, force evaluations = 1 3 Pair time (%) = 0.000196517 (63.4771) Neigh time (%) = 0 (0) Comm time (%) = 7.45058e-05 (24.0662) Outpt time (%) = 0 (0) Other time (%) = 3.85642e-05 (12.4567) Nlocal: 24 ave 32 max 16 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 581 ave 589 max 573 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 936 ave 1248 max 624 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 3744 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds = 0 Reading restart file ... triclinic box = (-0.0196426 -0.0294639 -0.0392853) to (8.15964 12.2395 16.3193) with tilt (0 0 0) 1 by 2 by 2 MPI processor grid 96 atoms Changing box ... triclinic box = (-0.0196426 -0.0294639 -0.0392853) to (8.15964 12.2395 16.3193) with tilt (0 0 0) WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... Memory usage per processor = 2.93828 Mbytes Step Temp PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume 50 0 -273.59995 1.0305175 0.93054317 0.93054317 1.2304662 1.7700737e-11 1.017825e-11 1.4017856e-11 8.1792853 12.268928 16.358554 1641.5983 51 0 -273.59995 1.0304577 0.9305036 0.9305036 1.230366 3.1439199e-11 1.0903285e-11 -1.2635611e-11 8.1792853 12.268928 16.358554 1641.5983 52 0 -273.59995 1.0304431 0.93049622 0.93049622 1.2303369 -6.4841163e-12 -2.6017546e-12 -1.3927345e-11 8.1792853 12.268928 16.358554 1641.5983 53 0 -273.59995 1.0304389 0.9304943 0.9304943 1.230328 -1.3289869e-12 1.2386399e-11 -4.5636991e-12 8.1792853 12.268928 16.358554 1641.5983 54 0 -273.59995 1.0304381 0.93049337 0.93049337 1.2303277 1.797471e-11 1.8696881e-13 -2.3186693e-11 8.1792853 12.268928 16.358554 1641.5983 55 0 -273.59995 1.0304365 0.93049249 0.93049249 1.2303246 2.2144105e-12 7.2528209e-12 1.0755419e-11 8.1792853 12.268928 16.358554 1641.5983 56 0 -273.59995 1.0304352 0.93049184 0.93049184 1.2303219 6.1276831e-12 -1.4606337e-11 7.0378256e-12 8.1792853 12.268928 16.358554 1641.5983 57 0 -273.59995 1.030435 0.93049172 0.93049172 1.2303216 -1.7248269e-13 -3.1574099e-13 8.057127e-12 8.1792853 12.268928 16.358554 1641.5983 58 0 -273.59995 1.030435 0.93049171 0.93049171 1.2303216 1.2081516e-11 9.3745782e-12 -8.5420199e-12 8.1792853 12.268928 16.358554 1641.5983 59 0 -273.59995 1.030435 0.93049171 0.93049171 1.2303216 1.9007246e-11 1.7535587e-11 6.2711952e-13 8.1792853 12.268928 16.358554 1641.5983 60 0 -273.59995 1.030435 0.93049171 0.93049171 1.2303216 1.3254458e-11 8.4365324e-12 7.3177691e-12 8.1792853 12.268928 16.358554 1641.5983 61 0 -273.59995 1.030435 0.93049171 0.93049171 1.2303216 1.3319324e-11 1.4049321e-11 1.6860468e-12 8.1792853 12.268928 16.358554 1641.5983 62 0 -273.59995 1.030435 0.93049171 0.93049171 1.2303216 8.2861546e-12 1.0459892e-11 1.0396857e-11 8.1792853 12.268928 16.358554 1641.5983 Loop time of 0.00209546 on 4 procs for 12 steps with 96 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -273.599953361 -273.599953365 -273.599953365 Force two-norm initial, final = 0.000231688 4.87123e-13 Force max component initial, final = 4.72877e-05 8.89601e-14 Final line search alpha, max atom move = 1 8.89601e-14 Iterations, force evaluations = 12 24 Pair time (%) = 0.00125772 (60.021) Neigh time (%) = 0 (0) Comm time (%) = 0.000474274 (22.6334) Outpt time (%) = 0.000122368 (5.83969) Other time (%) = 0.000241101 (11.5059) Nlocal: 24 ave 32 max 16 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 581 ave 589 max 573 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 936 ave 1248 max 624 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 3744 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds = 0 Reading restart file ... triclinic box = (-0.0196426 -0.0294639 -0.0392853) to (8.15964 12.2395 16.3193) with tilt (0 0 0) 1 by 2 by 2 MPI processor grid 96 atoms Changing box ... triclinic box = (-0.0196426 -0.0294639 -0.0392853) to (8.15964 12.2395 16.3193) with tilt (0 0 0) WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... Memory usage per processor = 2.93081 Mbytes Step Temp PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume 50 0 -273.59988 -0.13268698 -0.56354422 -0.56354423 0.72902752 2.4112195e-11 4.5375735e-12 1.7784269e-11 8.1792853 12.268928 16.358587 1641.6016 51 0 -273.59988 -0.13268698 -0.56354422 -0.56354423 0.72902752 1.4520956e-13 -2.6342358e-12 -2.149477e-11 8.1792853 12.268928 16.358587 1641.6016 Loop time of 0.000522017 on 4 procs for 1 steps with 96 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -273.599881734 -273.599881734 -273.599881734 Force two-norm initial, final = 0.000182857 0.000182857 Force max component initial, final = 3.53424e-05 3.53424e-05 Final line search alpha, max atom move = 0.25 8.8356e-06 Iterations, force evaluations = 1 5 Pair time (%) = 0.000314176 (60.185) Neigh time (%) = 0 (0) Comm time (%) = 0.000164747 (31.5597) Outpt time (%) = 0 (0) Other time (%) = 4.30942e-05 (8.25531) Nlocal: 24 ave 40 max 12 min Histogram: 1 0 1 0 1 0 0 0 0 1 Nghost: 581 ave 593 max 565 min Histogram: 1 0 0 0 0 1 0 1 0 1 Neighs: 936 ave 1560 max 468 min Histogram: 1 0 1 0 1 0 0 0 0 1 Total # of neighbors = 3744 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds = 0 Reading restart file ... triclinic box = (-0.0196426 -0.0294639 -0.0392853) to (8.15964 12.2395 16.3193) with tilt (0 0 0) 1 by 2 by 2 MPI processor grid 96 atoms Changing box ... triclinic box = (-0.0196426 -0.0294639 -0.0392853) to (8.15964 12.2395 16.3193) with tilt (0 0 -1.63586e-05) WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... Memory usage per processor = 2.93828 Mbytes Step Temp PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume 50 0 -273.59994 0.22503131 -0.016241509 0.20093342 0.49040202 1.5596503e-11 1.2413543e-11 0.23421642 8.1792853 12.268928 16.358571 1641.5999 51 0 -273.59994 0.22503131 -0.016241509 0.20093342 0.49040202 -7.7880929e-14 5.0114685e-13 0.23421642 8.1792853 12.268928 16.358571 1641.5999 Loop time of 0.000269055 on 4 procs for 1 steps with 96 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -273.599935457 -273.599935457 -273.599935457 Force two-norm initial, final = 8.17378e-05 8.17378e-05 Force max component initial, final = 1.60724e-05 1.60724e-05 Final line search alpha, max atom move = 0.5 8.03618e-06 Iterations, force evaluations = 1 3 Pair time (%) = 0.000185788 (69.0518) Neigh time (%) = 0 (0) Comm time (%) = 4.90546e-05 (18.2322) Outpt time (%) = 0 (0) Other time (%) = 3.42131e-05 (12.716) Nlocal: 24 ave 26 max 22 min Histogram: 1 0 0 0 0 2 0 0 0 1 Nghost: 581 ave 583 max 579 min Histogram: 1 0 0 0 0 2 0 0 0 1 Neighs: 936 ave 1014 max 858 min Histogram: 1 0 0 0 0 2 0 0 0 1 Total # of neighbors = 3744 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds = 0 Reading restart file ... triclinic box = (-0.0196426 -0.0294639 -0.0392853) to (8.15964 12.2395 16.3193) with tilt (0 0 0) 1 by 2 by 2 MPI processor grid 96 atoms Changing box ... triclinic box = (-0.0196426 -0.0294639 -0.0392853) to (8.15964 12.2395 16.3193) with tilt (0 0 1.63586e-05) WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... Memory usage per processor = 2.93828 Mbytes Step Temp PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume 50 0 -273.59994 0.22503131 -0.016241509 0.20093342 0.49040202 2.7204147e-11 1.2142653e-11 -0.23421642 8.1792853 12.268928 16.358571 1641.5999 51 0 -273.59994 0.22503131 -0.016241509 0.20093342 0.49040202 3.8364823e-12 1.4831238e-12 -0.23421642 8.1792853 12.268928 16.358571 1641.5999 Loop time of 0.000266075 on 4 procs for 1 steps with 96 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -273.599935457 -273.599935457 -273.599935457 Force two-norm initial, final = 8.17378e-05 8.17378e-05 Force max component initial, final = 1.60724e-05 1.60724e-05 Final line search alpha, max atom move = 0.5 8.03618e-06 Iterations, force evaluations = 1 3 Pair time (%) = 0.000185311 (69.6461) Neigh time (%) = 0 (0) Comm time (%) = 4.73857e-05 (17.8091) Outpt time (%) = 0 (0) Other time (%) = 3.33786e-05 (12.5448) Nlocal: 24 ave 26 max 22 min Histogram: 1 0 0 0 0 2 0 0 0 1 Nghost: 581 ave 583 max 579 min Histogram: 1 0 0 0 0 2 0 0 0 1 Neighs: 936 ave 1014 max 858 min Histogram: 1 0 0 0 0 2 0 0 0 1 Total # of neighbors = 3744 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds = 0 Reading restart file ... triclinic box = (-0.0196426 -0.0294639 -0.0392853) to (8.15964 12.2395 16.3193) with tilt (0 0 0) 1 by 2 by 2 MPI processor grid 96 atoms Changing box ... triclinic box = (-0.0196426 -0.0294639 -0.0392853) to (8.15964 12.2395 16.3193) with tilt (0 -1.63586e-05 0) WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... Memory usage per processor = 2.93828 Mbytes Step Temp PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume 50 0 -273.59994 0.22503131 0.20093342 -0.01624151 0.49040202 7.4836226e-13 0.23421642 1.8501993e-11 8.1792853 12.268928 16.358571 1641.5999 51 0 -273.59994 0.22503131 0.20093342 -0.01624151 0.49040202 8.5092091e-12 0.23421642 -1.7350401e-11 8.1792853 12.268928 16.358571 1641.5999 Loop time of 0.00030303 on 4 procs for 1 steps with 96 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -273.599935457 -273.599935457 -273.599935457 Force two-norm initial, final = 8.17378e-05 8.17378e-05 Force max component initial, final = 1.60724e-05 1.60724e-05 Final line search alpha, max atom move = 0.5 8.03618e-06 Iterations, force evaluations = 1 3 Pair time (%) = 0.00019604 (64.6932) Neigh time (%) = 0 (0) Comm time (%) = 7.40886e-05 (24.4493) Outpt time (%) = 0 (0) Other time (%) = 3.29018e-05 (10.8576) Nlocal: 24 ave 32 max 16 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 581 ave 589 max 573 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 936 ave 1248 max 624 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 3744 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds = 0 Reading restart file ... triclinic box = (-0.0196426 -0.0294639 -0.0392853) to (8.15964 12.2395 16.3193) with tilt (0 0 0) 1 by 2 by 2 MPI processor grid 96 atoms Changing box ... triclinic box = (-0.0196426 -0.0294639 -0.0392853) to (8.15964 12.2395 16.3193) with tilt (0 1.63586e-05 0) WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... Memory usage per processor = 2.93828 Mbytes Step Temp PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume 50 0 -273.59994 0.22503131 0.20093342 -0.01624151 0.49040202 -7.7778982e-12 -0.23421642 2.5362289e-11 8.1792853 12.268928 16.358571 1641.5999 51 0 -273.59994 0.22503131 0.20093342 -0.01624151 0.49040202 -1.3636052e-11 -0.23421642 -1.4705832e-11 8.1792853 12.268928 16.358571 1641.5999 Loop time of 0.000301957 on 4 procs for 1 steps with 96 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -273.599935457 -273.599935457 -273.599935457 Force two-norm initial, final = 8.17378e-05 8.17378e-05 Force max component initial, final = 1.60724e-05 1.60724e-05 Final line search alpha, max atom move = 0.5 8.03618e-06 Iterations, force evaluations = 1 3 Pair time (%) = 0.000195265 (64.6664) Neigh time (%) = 0 (0) Comm time (%) = 7.28369e-05 (24.1216) Outpt time (%) = 0 (0) Other time (%) = 3.38554e-05 (11.212) Nlocal: 24 ave 32 max 16 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 581 ave 589 max 573 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 936 ave 1248 max 624 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 3744 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds = 0 Reading restart file ... triclinic box = (-0.0196426 -0.0294639 -0.0392853) to (8.15964 12.2395 16.3193) with tilt (0 0 0) 1 by 2 by 2 MPI processor grid 96 atoms Changing box ... triclinic box = (-0.0196426 -0.0294639 -0.0392853) to (8.15964 12.2395 16.3193) with tilt (-1.22689e-05 0 0) WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... Memory usage per processor = 2.93828 Mbytes Step Temp PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume 50 0 -273.59993 0.29962057 0.26747733 0.65343592 -0.022051526 0.16184889 -4.3768474e-12 1.8452953e-11 8.1792853 12.268928 16.358571 1641.5999 51 0 -273.59993 0.29962057 0.26747733 0.65343592 -0.022051526 0.16184889 1.0901412e-11 -1.8076666e-11 8.1792853 12.268928 16.358571 1641.5999 Loop time of 0.0003016 on 4 procs for 1 steps with 96 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -273.599929488 -273.599929488 -273.599929488 Force two-norm initial, final = 6.87911e-05 6.87911e-05 Force max component initial, final = 1.12988e-05 1.12988e-05 Final line search alpha, max atom move = 0.5 5.64941e-06 Iterations, force evaluations = 1 3 Pair time (%) = 0.000193834 (64.2688) Neigh time (%) = 0 (0) Comm time (%) = 7.22408e-05 (23.9526) Outpt time (%) = 0 (0) Other time (%) = 3.55244e-05 (11.7787) Nlocal: 24 ave 32 max 16 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 581 ave 589 max 573 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 936 ave 1248 max 624 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 3744 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds = 0 Reading restart file ... triclinic box = (-0.0196426 -0.0294639 -0.0392853) to (8.15964 12.2395 16.3193) with tilt (0 0 0) 1 by 2 by 2 MPI processor grid 96 atoms Changing box ... triclinic box = (-0.0196426 -0.0294639 -0.0392853) to (8.15964 12.2395 16.3193) with tilt (1.22689e-05 0 0) WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... Memory usage per processor = 2.93828 Mbytes Step Temp PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume 50 0 -273.59993 0.29962057 0.26747733 0.65343592 -0.022051526 -0.16184889 9.7761068e-12 1.5771143e-11 8.1792853 12.268928 16.358571 1641.5999 51 0 -273.59993 0.29962057 0.26747733 0.65343592 -0.022051526 -0.16184889 -8.8170656e-12 -1.6830572e-11 8.1792853 12.268928 16.358571 1641.5999 Loop time of 0.000307322 on 4 procs for 1 steps with 96 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -273.599929488 -273.599929488 -273.599929488 Force two-norm initial, final = 6.87911e-05 6.87911e-05 Force max component initial, final = 1.12988e-05 1.12988e-05 Final line search alpha, max atom move = 0.5 5.64941e-06 Iterations, force evaluations = 1 3 Pair time (%) = 0.000196874 (64.0613) Neigh time (%) = 0 (0) Comm time (%) = 7.63535e-05 (24.8448) Outpt time (%) = 0 (0) Other time (%) = 3.40939e-05 (11.0939) Nlocal: 24 ave 32 max 16 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 581 ave 589 max 573 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 936 ave 1248 max 624 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 3744 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds = 0 Elastic Constant C11all = -72.760519157963173598 GPa Elastic Constant C22all = -7.54295196305805149 GPa Elastic Constant C33all = 25.064702814350816595 GPa Elastic Constant C12all = 62.552593138874271972 GPa Elastic Constant C13all = 65.589803687095837859 GPa Elastic Constant C23all = 71.664585991914876217 GPa Elastic Constant C44all = 23.421641502437907434 GPa Elastic Constant C55all = 23.421641503934147011 GPa Elastic Constant C66all = 16.184889178343780713 GPa Elastic Constant C14all = -2.3466646950167793258e-10 GPa Elastic Constant C15all = -9.6780200628704117502e-11 GPa Elastic Constant C16all = 1.2703976956735541958e-09 GPa Elastic Constant C24all = -1.2904875371031791241e-09 GPa Elastic Constant C25all = -3.1330168998076388867e-10 GPa Elastic Constant C26all = 5.9832858660170150573e-10 GPa Elastic Constant C34all = -7.6330504769485401195e-11 GPa Elastic Constant C35all = 2.3254014518929483421e-10 GPa Elastic Constant C36all = 8.7973326967991016701e-10 GPa Elastic Constant C45all = -9.0663642849526660055e-11 GPa Elastic Constant C46all = -1.2901143191435449653e-10 GPa Elastic Constant C56all = 1.046593479913767863e-09 GPa Tue Sep 16 13:53:56 HKT 2014