Wed Sep 17 09:29:23 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 (16.28 24.42 32.56) 1 by 2 by 2 MPI processor grid Created 768 atoms Changing box ... triclinic box = (0 0 0) to (16.28 24.42 32.56) with tilt (0 0 0) WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... Memory usage per processor = 2.95004 Mbytes Step Temp PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume 0 0 -2187.8981 15545.172 15545.172 15545.172 15545.172 -1.9659023e-11 -1.7621837e-11 -4.6035953e-11 16.28 24.42 32.56 12944.475 1 0 -2187.9354 15219.937 15219.937 15219.937 15219.937 -5.6376742e-11 -4.8041549e-11 -1.3919462e-11 16.281628 24.422442 32.563256 12948.359 2 0 -2187.9719 14892.47 14892.47 14892.47 14892.47 2.2213647e-12 -1.2778855e-11 -1.9037817e-11 16.283256 24.424884 32.566512 12952.244 3 0 -2188.0076 14562.753 14562.753 14562.753 14562.753 4.633606e-12 -1.6591742e-11 1.5925875e-12 16.284884 24.427326 32.569768 12956.129 4 0 -2188.0425 14230.505 14230.505 14230.505 14230.505 4.9616187e-12 -1.5291462e-11 -1.5674048e-11 16.286512 24.429768 32.573024 12960.015 5 0 -2188.0766 13895.859 13895.859 13895.859 13895.859 -2.1790617e-11 -8.0773642e-11 1.7734355e-12 16.28814 24.43221 32.57628 12963.902 6 0 -2188.11 13561.019 13561.019 13561.019 13561.019 3.140646e-11 -1.1937095e-11 1.6134454e-11 16.289768 24.434652 32.579536 12967.789 7 0 -2188.1425 13226.202 13226.202 13226.202 13226.202 -3.2644906e-11 -5.9223636e-11 -4.5720009e-11 16.291396 24.437094 32.582792 12971.678 8 0 -2188.1742 12893.133 12893.133 12893.133 12893.133 4.73839e-11 2.5395248e-12 2.6550201e-11 16.293024 24.439536 32.586048 12975.567 9 0 -2188.2051 12561.542 12561.542 12561.542 12561.542 -3.768745e-11 3.9057903e-13 -2.9077581e-11 16.294652 24.441978 32.589304 12979.457 10 0 -2188.2352 12231.424 12231.424 12231.424 12231.424 -2.7229586e-12 3.0570776e-11 1.1760098e-11 16.29628 24.44442 32.59256 12983.348 11 0 -2188.2645 11902.762 11902.762 11902.762 11902.762 -4.047946e-11 1.4620817e-12 6.0411023e-11 16.297908 24.446862 32.595816 12987.239 12 0 -2188.293 11574.705 11574.705 11574.705 11574.705 5.0505435e-11 5.0224744e-11 6.3189557e-12 16.299536 24.449304 32.599072 12991.132 13 0 -2188.3207 11248.429 11248.429 11248.429 11248.429 3.3792521e-12 -1.2449336e-11 -1.1585274e-11 16.301164 24.451746 32.602328 12995.025 14 0 -2188.3477 10922.712 10922.712 10922.712 10922.712 1.4552944e-11 1.5192672e-11 2.9841404e-11 16.302792 24.454188 32.605584 12998.918 15 0 -2188.3738 10598.133 10598.133 10598.133 10598.133 -3.999664e-11 8.2695062e-12 -9.1433105e-12 16.30442 24.45663 32.60884 13002.813 16 0 -2188.3992 10274.732 10274.732 10274.732 10274.732 6.9825287e-11 -1.5496407e-11 -9.4568253e-12 16.306048 24.459072 32.612096 13006.708 17 0 -2188.4238 9951.8218 9951.8218 9951.8218 9951.8218 1.9972672e-11 -1.2637795e-11 -2.2753158e-11 16.307676 24.461514 32.615352 13010.605 18 0 -2188.4476 9629.166 9629.166 9629.166 9629.166 5.4579951e-11 4.6767195e-11 4.9915874e-11 16.309304 24.463956 32.618608 13014.502 19 0 -2188.4706 9305.7181 9305.7181 9305.7181 9305.7181 1.2240817e-11 1.0148589e-11 1.1988042e-11 16.310932 24.466398 32.621864 13018.399 20 0 -2188.4929 8981.4493 8981.4493 8981.4493 8981.4493 -4.2323782e-11 -3.2127008e-11 -2.6330282e-11 16.31256 24.46884 32.62512 13022.298 21 0 -2188.5143 8656.726 8656.726 8656.726 8656.726 1.7975566e-11 7.0871284e-12 3.1130792e-11 16.314188 24.471282 32.628376 13026.197 22 0 -2188.535 8331.6963 8331.6963 8331.6963 8331.6963 -4.2545878e-11 -3.9801973e-11 -2.4596169e-11 16.315816 24.473724 32.631632 13030.097 23 0 -2188.5549 8005.9924 8005.9924 8005.9924 8005.9924 -4.2613322e-12 3.407701e-11 -7.1033575e-12 16.317444 24.476166 32.634888 13033.998 24 0 -2188.574 7680.5674 7680.5674 7680.5674 7680.5674 -2.6039555e-11 -1.1492604e-11 1.2899548e-11 16.319072 24.478608 32.638144 13037.9 25 0 -2188.5923 7356.3558 7356.3558 7356.3558 7356.3558 -3.3468436e-11 1.0394634e-11 -1.1405626e-12 16.3207 24.48105 32.6414 13041.802 26 0 -2188.6099 7033.3528 7033.3528 7033.3528 7033.3528 -1.0640361e-11 -4.4160141e-12 8.8320283e-12 16.322328 24.483492 32.644656 13045.705 27 0 -2188.6266 6712.542 6712.542 6712.542 6712.542 3.2616931e-11 2.7941548e-11 4.7517159e-11 16.323956 24.485934 32.647912 13049.609 28 0 -2188.6426 6392.6836 6392.6836 6392.6836 6392.6836 -3.446723e-11 -1.433537e-11 -2.2525063e-11 16.325584 24.488376 32.651168 13053.514 29 0 -2188.6578 6073.7587 6073.7587 6073.7587 6073.7587 4.8089839e-11 2.2121564e-11 3.0584667e-11 16.327212 24.490818 32.654424 13057.419 30 0 -2188.6722 5755.4248 5755.4248 5755.4248 5755.4248 -3.1191763e-11 -2.0160675e-11 -1.2343583e-11 16.32884 24.49326 32.65768 13061.326 31 0 -2188.6858 5436.8617 5436.8617 5436.8617 5436.8617 1.5544418e-11 1.151451e-11 -7.9934454e-12 16.330468 24.495702 32.660936 13065.233 32 0 -2188.6987 5117.7111 5117.7111 5117.7111 5117.7111 -2.1402486e-12 7.3972979e-12 3.3503907e-11 16.332096 24.498144 32.664192 13069.14 33 0 -2188.7108 4798.1012 4798.1012 4798.1012 4798.1012 2.8988466e-11 4.1550588e-12 -1.46371e-11 16.333724 24.500586 32.667448 13073.049 34 0 -2188.7221 4478.558 4478.558 4478.558 4478.558 -1.9458157e-11 -3.9361791e-12 -1.2138394e-11 16.335352 24.503028 32.670704 13076.959 35 0 -2188.7327 4159.0905 4159.0905 4159.0905 4159.0905 1.5924861e-11 2.8775662e-11 -8.4445323e-12 16.33698 24.50547 32.67396 13080.869 36 0 -2188.7424 3839.752 3839.752 3839.752 3839.752 -2.4771211e-12 -6.8370411e-12 -1.1327381e-11 16.338608 24.507912 32.677216 13084.78 37 0 -2188.7514 3521.3266 3521.3266 3521.3266 3521.3266 5.4011941e-11 4.0740732e-11 2.1266891e-11 16.340236 24.510354 32.680472 13088.691 38 0 -2188.7596 3202.9154 3202.9154 3202.9154 3202.9154 1.4235677e-12 -6.1544998e-12 -3.7718388e-12 16.341864 24.512796 32.683728 13092.604 39 0 -2188.7671 2886.2964 2886.2964 2886.2964 2886.2964 -4.5909817e-11 -3.7261458e-11 8.2578758e-12 16.343492 24.515238 32.686984 13096.517 40 0 -2188.7737 2571.5142 2571.5142 2571.5142 2571.5142 2.3803887e-12 1.1501393e-11 1.4373983e-11 16.34512 24.51768 32.69024 13100.431 41 0 -2188.7796 2258.1275 2258.1275 2258.1275 2258.1275 -1.2804871e-11 -3.0134099e-11 -1.9410703e-12 16.346748 24.520122 32.693496 13104.346 42 0 -2188.7848 1946.0072 1946.0072 1946.0072 1946.0072 1.8552124e-11 1.3171249e-12 -1.3072867e-11 16.348376 24.522564 32.696752 13108.262 43 0 -2188.7891 1634.2406 1634.2406 1634.2406 1634.2406 -2.7776421e-11 -1.176071e-11 4.6174627e-12 16.350004 24.525006 32.700008 13112.178 44 0 -2188.7927 1322.6967 1322.6967 1322.6967 1322.6967 2.559782e-13 -3.4277346e-12 -7.8997245e-12 16.351632 24.527448 32.703264 13116.095 45 0 -2188.7956 1011.3565 1011.3565 1011.3565 1011.3565 -1.3086579e-11 -1.406697e-11 1.1481685e-11 16.35326 24.52989 32.70652 13120.013 46 0 -2188.7977 700.30347 700.30347 700.30347 700.30347 3.0919288e-11 2.6580423e-11 1.7079307e-11 16.354888 24.532332 32.709776 13123.932 47 0 -2188.799 389.75743 389.75743 389.75743 389.75743 -3.2789219e-11 -2.0849469e-11 -1.2523231e-11 16.356516 24.534774 32.713032 13127.852 48 0 -2188.7996 80.561792 80.561792 80.561792 80.561792 7.6926133e-12 6.9531099e-12 -3.3537136e-11 16.358144 24.537216 32.716288 13131.772 49 0 -2188.7996 0.0011734938 0.0011734943 0.001173493 0.0011734943 2.0883941e-12 1.0819523e-11 1.8266464e-11 16.358571 24.537856 32.717141 13132.799 50 0 -2188.7996 -0.00026266949 -0.00026266915 -0.0002626702 -0.00026266912 6.1417578e-11 3.7256713e-11 7.3275796e-12 16.358571 24.537856 32.717141 13132.799 51 0 -2188.7996 -1.2994032e-08 -1.2631601e-08 -1.3628116e-08 -1.2722378e-08 -1.0629054e-11 -1.8055678e-11 -2.4913432e-11 16.358571 24.537856 32.717141 13132.799 52 0 -2188.7996 -3.3789685e-10 -2.218506e-11 -9.1856154e-10 -7.2943956e-11 -3.8449476e-12 -2.4134623e-12 -2.5443361e-11 16.358571 24.537856 32.717141 13132.799 Loop time of 0.0253615 on 4 procs for 52 steps with 768 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2187.89810483 -2188.79962693 -2188.79962693 Force two-norm initial, final = 217.536 8.27266e-12 Force max component initial, final = 125.594 7.49315e-12 Final line search alpha, max atom move = 1 7.49315e-12 Iterations, force evaluations = 52 62 Pair time (%) = 0.0201768 (79.5566) Neigh time (%) = 0.000266492 (1.05077) Comm time (%) = 0.0020358 (8.0271) Outpt time (%) = 0.000686288 (2.70602) Other time (%) = 0.00219619 (8.65954) Nlocal: 192 ave 224 max 160 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 1270 ave 1302 max 1238 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 7488 ave 8736 max 6240 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 29952 Ave neighs/atom = 39 Neighbor list builds = 1 Dangerous builds = 0 System init for write_restart ... Reading restart file ... triclinic box = (-0.0392853 -0.0589279 -0.0785705) to (16.3193 24.4789 32.6386) with tilt (0 0 0) 1 by 2 by 2 MPI processor grid 768 atoms Changing box ... triclinic box = (-0.0392853 -0.0589279 -0.0785705) to (16.3193 24.4789 32.6386) with tilt (0 0 0) WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... Memory usage per processor = 3.00211 Mbytes Step Temp PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume 52 0 -2188.7996 1.029344 1.2292926 0.92936966 0.92936966 3.5347396e-11 2.0858565e-11 -2.4549448e-13 16.358554 24.537856 32.717141 13132.786 53 0 -2188.7996 1.0292842 1.2291925 0.92933009 0.92933009 -1.6041371e-11 -2.030578e-11 -1.6625902e-12 16.358554 24.537856 32.717141 13132.786 54 0 -2188.7996 1.0292696 1.2291634 0.92932271 0.92932271 -3.9003994e-12 -3.2845468e-12 6.0950353e-14 16.358554 24.537856 32.717141 13132.786 55 0 -2188.7996 1.0292654 1.2291545 0.92932079 0.92932079 1.3746421e-11 9.3270971e-12 7.2344683e-12 16.358554 24.537856 32.717141 13132.786 56 0 -2188.7996 1.0292646 1.2291541 0.92931987 0.92931987 3.0713899e-11 3.443695e-12 -1.9559984e-11 16.358554 24.537856 32.717141 13132.786 57 0 -2188.7996 1.029263 1.229151 0.92931898 0.92931899 -1.8746466e-12 6.1424412e-12 -4.40197e-12 16.358554 24.537856 32.717141 13132.786 58 0 -2188.7996 1.0292617 1.2291484 0.92931833 0.92931834 -2.1937471e-11 -4.6025982e-12 2.382143e-12 16.358554 24.537856 32.717141 13132.786 59 0 -2188.7996 1.0292615 1.2291481 0.92931821 0.92931821 1.8084055e-11 7.2877999e-12 -4.6406922e-12 16.358554 24.537856 32.717141 13132.786 60 0 -2188.7996 1.0292615 1.2291481 0.9293182 0.9293182 1.7303128e-12 5.6548383e-13 1.5068282e-13 16.358554 24.537856 32.717141 13132.786 61 0 -2188.7996 1.0292615 1.229148 0.9293182 0.9293182 1.151877e-11 -2.0384507e-12 -7.7779423e-12 16.358554 24.537856 32.717141 13132.786 62 0 -2188.7996 1.0292615 1.229148 0.9293182 0.9293182 -9.8875018e-12 2.0150864e-11 -3.0001118e-12 16.358554 24.537856 32.717141 13132.786 63 0 -2188.7996 1.0292615 1.229148 0.9293182 0.9293182 -3.9154676e-11 -6.2956636e-12 -1.3319345e-11 16.358554 24.537856 32.717141 13132.786 64 0 -2188.7996 1.0292615 1.229148 0.9293182 0.9293182 8.5652177e-12 4.3020791e-12 9.1527114e-12 16.358554 24.537856 32.717141 13132.786 Loop time of 0.0100515 on 4 procs for 12 steps with 768 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2188.79962689 -2188.79962692 -2188.79962692 Force two-norm initial, final = 0.000655311 1.40407e-12 Force max component initial, final = 4.72877e-05 1.04013e-13 Final line search alpha, max atom move = 1 1.04013e-13 Iterations, force evaluations = 12 24 Pair time (%) = 0.00831574 (82.731) Neigh time (%) = 0 (0) Comm time (%) = 0.00125974 (12.5328) Outpt time (%) = 0.000144839 (1.44096) Other time (%) = 0.000331223 (3.29524) Nlocal: 192 ave 224 max 160 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 1270 ave 1302 max 1238 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 7488 ave 8736 max 6240 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 29952 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds = 0 Reading restart file ... triclinic box = (-0.0392853 -0.0589279 -0.0785705) to (16.3193 24.4789 32.6386) with tilt (0 0 0) 1 by 2 by 2 MPI processor grid 768 atoms Changing box ... triclinic box = (-0.0392853 -0.0589279 -0.0785705) to (16.3193 24.4789 32.6386) with tilt (0 0 0) WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... Memory usage per processor = 3.00211 Mbytes Step Temp PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume 52 0 -2188.7991 -0.13386044 0.7278541 -0.5647177 -0.5647177 3.5256323e-11 3.3873938e-11 -1.1192833e-11 16.358587 24.537856 32.717141 13132.812 53 0 -2188.7991 -0.13386044 0.7278541 -0.5647177 -0.5647177 3.1946387e-11 1.0001764e-11 -2.0284576e-11 16.358587 24.537856 32.717141 13132.812 Loop time of 0.0044632 on 4 procs for 1 steps with 768 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2188.79905387 -2188.79905387 -2188.79905387 Force two-norm initial, final = 0.000517198 0.000517198 Force max component initial, final = 3.53424e-05 3.53424e-05 Final line search alpha, max atom move = 0.03125 1.10445e-06 Iterations, force evaluations = 1 11 Pair time (%) = 0.0037936 (84.9973) Neigh time (%) = 0 (0) Comm time (%) = 0.000577927 (12.9487) Outpt time (%) = 0 (0) Other time (%) = 9.16719e-05 (2.05395) Nlocal: 192 ave 224 max 160 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 1270 ave 1302 max 1238 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 7488 ave 8736 max 6240 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 29952 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds = 0 Reading restart file ... triclinic box = (-0.0392853 -0.0589279 -0.0785705) to (16.3193 24.4789 32.6386) with tilt (0 0 0) 1 by 2 by 2 MPI processor grid 768 atoms Changing box ... triclinic box = (-0.0392853 -0.0589279 -0.0785705) to (16.3193 24.4789 32.6386) with tilt (0 0 0) WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... Memory usage per processor = 3.00211 Mbytes Step Temp PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume 52 0 -2188.7996 1.0293929 0.92939875 1.2293813 0.92939875 3.5728759e-11 1.8151354e-11 -1.4897282e-11 16.358571 24.537831 32.717141 13132.786 53 0 -2188.7996 1.0293033 0.92933935 1.2292313 0.92933935 -2.4068617e-11 -2.204879e-11 -4.0870598e-12 16.358571 24.537831 32.717141 13132.786 54 0 -2188.7996 1.029281 0.929328 1.2291871 0.929328 1.4490947e-11 1.2398318e-11 1.7254029e-11 16.358571 24.537831 32.717141 13132.786 55 0 -2188.7996 1.0292726 0.9293241 1.2291695 0.9293241 1.0642609e-11 2.952706e-12 3.7924664e-12 16.358571 24.537831 32.717141 13132.786 56 0 -2188.7996 1.0292689 0.92932221 1.2291623 0.92932221 -6.5487769e-12 -9.1967311e-12 -1.0039878e-12 16.358571 24.537831 32.717141 13132.786 57 0 -2188.7996 1.0292638 0.92931967 1.2291522 0.92931967 1.4314868e-11 3.3082497e-12 6.7434794e-12 16.358571 24.537831 32.717141 13132.786 58 0 -2188.7996 1.0292624 0.92931868 1.2291499 0.92931868 -4.4256729e-12 1.124534e-11 1.5616835e-11 16.358571 24.537831 32.717141 13132.786 59 0 -2188.7996 1.0292623 0.92931861 1.2291498 0.92931861 3.1739897e-11 -3.8517237e-12 2.2331532e-12 16.358571 24.537831 32.717141 13132.786 60 0 -2188.7996 1.0292618 0.92931836 1.2291487 0.92931836 8.4450101e-12 -6.111966e-13 1.244403e-12 16.358571 24.537831 32.717141 13132.786 61 0 -2188.7996 1.0292617 0.92931829 1.2291484 0.92931829 1.1387558e-11 7.148122e-12 -3.4606256e-12 16.358571 24.537831 32.717141 13132.786 62 0 -2188.7996 1.0292615 0.92931824 1.2291482 0.92931824 1.0717104e-12 -5.4144231e-12 -5.7919766e-12 16.358571 24.537831 32.717141 13132.786 63 0 -2188.7996 1.0292615 0.92931821 1.2291481 0.92931821 5.0402556e-12 2.0164409e-12 9.3914336e-12 16.358571 24.537831 32.717141 13132.786 64 0 -2188.7996 1.0292615 0.9293182 1.229148 0.9293182 -5.4195023e-12 3.7535259e-12 9.5184135e-12 16.358571 24.537831 32.717141 13132.786 65 0 -2188.7996 1.0292615 0.9293182 1.229148 0.9293182 -5.7157887e-12 1.9893518e-12 8.700663e-12 16.358571 24.537831 32.717141 13132.786 66 0 -2188.7996 1.0292615 0.9293182 1.229148 0.9293182 2.2133444e-11 7.5663092e-12 1.0447906e-11 16.358571 24.537831 32.717141 13132.786 67 0 -2188.7996 1.0292615 0.9293182 1.229148 0.9293182 4.5272568e-12 -3.8771197e-13 -1.2161289e-11 16.358571 24.537831 32.717141 13132.786 68 0 -2188.7996 1.0292615 0.9293182 1.229148 0.9293182 8.2316838e-12 -2.5683802e-12 -1.0243046e-12 16.358571 24.537831 32.717141 13132.786 69 0 -2188.7996 1.0292615 0.9293182 1.229148 0.9293182 -3.1270917e-12 -9.9213631e-13 -1.0351402e-11 16.358571 24.537831 32.717141 13132.786 70 0 -2188.7996 1.0292615 0.9293182 1.229148 0.9293182 -1.0417431e-11 2.7664688e-12 1.191918e-12 16.358571 24.537831 32.717141 13132.786 71 0 -2188.7996 1.0292615 0.9293182 1.229148 0.9293182 3.2337549e-12 -2.4312419e-12 -3.1033888e-12 16.358571 24.537831 32.717141 13132.786 Loop time of 0.0137043 on 4 procs for 19 steps with 768 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2188.79962687 -2188.79962692 -2188.79962692 Force two-norm initial, final = 0.000802632 2.06862e-11 Force max component initial, final = 7.09353e-05 1.54302e-12 Final line search alpha, max atom move = 1 1.54302e-12 Iterations, force evaluations = 19 38 Pair time (%) = 0.012348 (90.1031) Neigh time (%) = 0 (0) Comm time (%) = 0.000621915 (4.5381) Outpt time (%) = 0.000228286 (1.6658) Other time (%) = 0.000506103 (3.69302) Nlocal: 192 ave 192 max 192 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1270 ave 1270 max 1270 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 7488 ave 7488 max 7488 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29952 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds = 0 Reading restart file ... triclinic box = (-0.0392853 -0.0589279 -0.0785705) to (16.3193 24.4789 32.6386) with tilt (0 0 0) 1 by 2 by 2 MPI processor grid 768 atoms Changing box ... triclinic box = (-0.0392853 -0.0589279 -0.0785705) to (16.3193 24.479 32.6386) with tilt (0 0 0) WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... Memory usage per processor = 3.00211 Mbytes Step Temp PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume 52 0 -2188.7992 -0.43221248 -0.68619156 0.07574568 -0.68619156 4.3593383e-11 2.1181899e-11 -2.6350817e-11 16.358571 24.53788 32.717141 13132.812 53 0 -2188.7992 -0.43221248 -0.68619156 0.07574568 -0.68619156 2.8888293e-11 1.1073472e-11 -8.4449932e-12 16.358571 24.53788 32.717141 13132.812 Loop time of 0.00530863 on 4 procs for 1 steps with 768 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2188.79924488 -2188.79924488 -2188.79924488 Force two-norm initial, final = 0.000680321 0.000680321 Force max component initial, final = 5.89769e-05 5.89769e-05 Final line search alpha, max atom move = 0.015625 9.21515e-07 Iterations, force evaluations = 1 13 Pair time (%) = 0.00448543 (84.4932) Neigh time (%) = 0 (0) Comm time (%) = 0.000721216 (13.5857) Outpt time (%) = 0 (0) Other time (%) = 0.000101984 (1.92109) Nlocal: 192 ave 224 max 160 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 1270 ave 1302 max 1238 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 7488 ave 8736 max 6240 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 29952 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds = 0 Reading restart file ... triclinic box = (-0.0392853 -0.0589279 -0.0785705) to (16.3193 24.4789 32.6386) with tilt (0 0 0) 1 by 2 by 2 MPI processor grid 768 atoms Changing box ... triclinic box = (-0.0392853 -0.0589279 -0.0785705) to (16.3193 24.4789 32.6385) with tilt (0 0 0) WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... Memory usage per processor = 3.00211 Mbytes Step Temp PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume 52 0 -2188.7996 1.0294419 0.92942783 0.92942783 1.22947 1.8001518e-11 1.5908889e-11 -1.5880953e-11 16.358571 24.537856 32.717108 13132.786 53 0 -2188.7996 1.0293225 0.92934862 0.92934862 1.2292702 -1.3570765e-11 -1.5781062e-11 -1.9402529e-12 16.358571 24.537856 32.717108 13132.786 54 0 -2188.7996 1.0292926 0.92933335 0.92933335 1.2292111 1.4584488e-11 1.33549e-11 -1.2819891e-11 16.358571 24.537856 32.717108 13132.786 55 0 -2188.7996 1.0292804 0.9293276 0.9293276 1.229186 1.5180447e-11 1.4108314e-11 2.7922034e-11 16.358571 24.537856 32.717108 13132.786 56 0 -2188.7996 1.0292744 0.92932465 0.92932464 1.2291739 -1.1758762e-11 5.5761108e-12 1.2794495e-11 16.358571 24.537856 32.717108 13132.786 57 0 -2188.7996 1.0292685 0.9293218 0.9293218 1.2291619 -1.8630491e-11 3.5926847e-12 1.6062111e-11 16.358571 24.537856 32.717108 13132.786 58 0 -2188.7996 1.0292652 0.92932032 0.92932031 1.2291551 3.8690776e-12 1.0336164e-12 3.3607348e-12 16.358571 24.537856 32.717108 13132.786 59 0 -2188.7996 1.0292642 0.92931976 0.92931976 1.229153 2.0866184e-11 1.1305444e-11 6.3811634e-12 16.358571 24.537856 32.717108 13132.786 60 0 -2188.7996 1.0292629 0.92931889 0.92931889 1.2291509 6.7193532e-12 2.1349554e-12 -2.9560921e-12 16.358571 24.537856 32.717108 13132.786 61 0 -2188.7996 1.0292624 0.92931866 0.92931866 1.2291499 -7.356369e-13 -3.3099428e-13 -7.3462107e-12 16.358571 24.537856 32.717108 13132.786 62 0 -2188.7996 1.0292619 0.92931841 0.92931841 1.2291489 1.4581526e-11 -9.7520566e-13 6.8399841e-13 16.358571 24.537856 32.717108 13132.786 63 0 -2188.7996 1.0292618 0.92931834 0.92931834 1.2291486 1.8681707e-11 1.8369759e-13 4.5543459e-13 16.358571 24.537856 32.717108 13132.786 64 0 -2188.7996 1.0292617 0.9293183 0.9293183 1.2291485 8.8758952e-13 5.2019434e-12 1.1407874e-11 16.358571 24.537856 32.717108 13132.786 65 0 -2188.7996 1.0292616 0.92931827 0.92931826 1.2291483 1.090842e-11 3.4504672e-12 2.719063e-12 16.358571 24.537856 32.717108 13132.786 66 0 -2188.7996 1.0292615 0.92931823 0.92931823 1.2291482 1.0737844e-11 7.9226994e-12 8.0115853e-12 16.358571 24.537856 32.717108 13132.786 67 0 -2188.7996 1.0292615 0.92931822 0.92931822 1.2291481 1.6977213e-12 -2.0528418e-12 -6.0290058e-12 16.358571 24.537856 32.717108 13132.786 68 0 -2188.7996 1.0292615 0.9293182 0.9293182 1.2291481 4.8726421e-12 2.9865673e-12 9.090068e-12 16.358571 24.537856 32.717108 13132.786 69 0 -2188.7996 1.0292615 0.9293182 0.9293182 1.2291481 3.9435725e-12 1.9605697e-12 -9.6944923e-12 16.358571 24.537856 32.717108 13132.786 70 0 -2188.7996 1.0292615 0.9293182 0.9293182 1.229148 4.9187782e-12 1.0465684e-11 2.9679436e-12 16.358571 24.537856 32.717108 13132.786 71 0 -2188.7996 1.0292615 0.9293182 0.9293182 1.229148 8.1237509e-12 1.5686251e-12 -9.4591562e-12 16.358571 24.537856 32.717108 13132.786 72 0 -2188.7996 1.0292615 0.9293182 0.9293182 1.229148 -4.9886171e-12 3.4377692e-12 8.3569707e-12 16.358571 24.537856 32.717108 13132.786 73 0 -2188.7996 1.0292615 0.9293182 0.9293182 1.229148 -5.4630987e-12 2.2585492e-12 4.6694743e-12 16.358571 24.537856 32.717108 13132.786 74 0 -2188.7996 1.0292615 0.9293182 0.9293182 1.229148 -3.068681e-12 9.8257049e-12 -2.7783203e-12 16.358571 24.537856 32.717108 13132.786 75 0 -2188.7996 1.0292615 0.9293182 0.9293182 1.229148 1.067647e-11 2.447326e-12 -4.8912659e-12 16.358571 24.537856 32.717108 13132.786 76 0 -2188.7996 1.0292615 0.9293182 0.9293182 1.229148 4.8781446e-12 3.1998936e-12 -4.3088514e-12 16.358571 24.537856 32.717108 13132.786 77 0 -2188.7996 1.0292615 0.9293182 0.9293182 1.229148 9.1086917e-12 -2.6674245e-12 -5.6785413e-12 16.358571 24.537856 32.717108 13132.786 78 0 -2188.7996 1.0292615 0.9293182 0.9293182 1.229148 9.9344843e-12 1.6862931e-12 -1.802776e-11 16.358571 24.537856 32.717108 13132.786 79 0 -2188.7996 1.0292615 0.9293182 0.9293182 1.229148 6.7058087e-12 -2.5734594e-12 -1.5115688e-11 16.358571 24.537856 32.717108 13132.786 80 0 -2188.7996 1.0292615 0.9293182 0.9293182 1.229148 -3.3209477e-12 1.7777186e-13 -2.097708e-12 16.358571 24.537856 32.717108 13132.786 81 0 -2188.7996 1.0292615 0.9293182 0.9293182 1.229148 -2.8456196e-12 2.0223666e-12 -4.4747718e-12 16.358571 24.537856 32.717108 13132.786 82 0 -2188.7996 1.0292615 0.9293182 0.9293182 1.229148 9.0168429e-12 1.1826062e-12 -2.4109251e-12 16.358571 24.537856 32.717108 13132.786 83 0 -2188.7996 1.0292615 0.9293182 0.9293182 1.229148 2.0850947e-11 -2.9797951e-13 1.4137096e-12 16.358571 24.537856 32.717108 13132.786 84 0 -2188.7996 1.0292615 0.9293182 0.9293182 1.229148 7.2429337e-12 7.394463e-12 2.383836e-12 16.358571 24.537856 32.717108 13132.786 85 0 -2188.7996 1.0292615 0.9293182 0.9293182 1.229148 1.8335051e-11 2.9425476e-12 -4.0887529e-12 16.358571 24.537856 32.717108 13132.786 86 0 -2188.7996 1.0292615 0.9293182 0.9293182 1.229148 8.1732731e-12 -6.9610383e-12 -1.5029341e-11 16.358571 24.537856 32.717108 13132.786 87 0 -2188.7996 1.0292615 0.9293182 0.9293182 1.229148 2.046916e-11 -7.5341409e-12 -2.2795432e-11 16.358571 24.537856 32.717108 13132.786 88 0 -2188.7996 1.0292615 0.9293182 0.9293182 1.229148 1.4132863e-11 -6.9077067e-13 -8.7429896e-12 16.358571 24.537856 32.717108 13132.786 89 0 -2188.7996 1.0292615 0.9293182 0.9293182 1.229148 1.5693869e-11 6.9339492e-12 -9.5438095e-12 16.358571 24.537856 32.717108 13132.786 Loop time of 0.0303542 on 4 procs for 37 steps with 768 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2188.79962685 -2188.79962692 -2188.79962692 Force two-norm initial, final = 0.000926849 9.86177e-11 Force max component initial, final = 9.45854e-05 5.95322e-12 Final line search alpha, max atom move = 1 5.95322e-12 Iterations, force evaluations = 37 74 Pair time (%) = 0.0252115 (83.0577) Neigh time (%) = 0 (0) Comm time (%) = 0.00371075 (12.2248) Outpt time (%) = 0.000462294 (1.523) Other time (%) = 0.000969648 (3.19445) Nlocal: 192 ave 224 max 160 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 1270 ave 1302 max 1238 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 7488 ave 8736 max 6240 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 29952 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds = 0 Reading restart file ... triclinic box = (-0.0392853 -0.0589279 -0.0785705) to (16.3193 24.4789 32.6386) with tilt (0 0 0) 1 by 2 by 2 MPI processor grid 768 atoms Changing box ... triclinic box = (-0.0392853 -0.0589279 -0.0785705) to (16.3193 24.4789 32.6386) with tilt (0 0 0) WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... Memory usage per processor = 2.98103 Mbytes Step Temp PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume 52 0 -2188.7993 -0.58136389 -0.74691392 -0.74691392 -0.25026383 3.4364926e-11 1.3293923e-11 -1.6813799e-11 16.358571 24.537856 32.717174 13132.812 53 0 -2188.7993 -0.58136389 -0.74691392 -0.74691392 -0.25026383 1.1325315e-11 3.0602095e-12 -1.9789355e-11 16.358571 24.537856 32.717174 13132.812 Loop time of 0.00597835 on 4 procs for 1 steps with 768 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2188.79934037 -2188.79934037 -2188.79934037 Force two-norm initial, final = 0.000817155 0.000817155 Force max component initial, final = 8.2609e-05 8.2609e-05 Final line search alpha, max atom move = 0.015625 1.29077e-06 Iterations, force evaluations = 1 13 Pair time (%) = 0.00473177 (79.1486) Neigh time (%) = 0 (0) Comm time (%) = 0.00113338 (18.9581) Outpt time (%) = 0 (0) Other time (%) = 0.000113189 (1.89332) Nlocal: 192 ave 252 max 140 min Histogram: 1 0 0 1 0 1 0 0 0 1 Nghost: 1270 ave 1322 max 1210 min Histogram: 1 0 0 0 0 1 1 0 0 1 Neighs: 7488 ave 9828 max 5460 min Histogram: 1 0 0 1 0 1 0 0 0 1 Total # of neighbors = 29952 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds = 0 Reading restart file ... triclinic box = (-0.0392853 -0.0589279 -0.0785705) to (16.3193 24.4789 32.6386) with tilt (0 0 0) 1 by 2 by 2 MPI processor grid 768 atoms Changing box ... triclinic box = (-0.0392853 -0.0589279 -0.0785705) to (16.3193 24.4789 32.6386) with tilt (0 0 -3.27171e-05) WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... Memory usage per processor = 3.00211 Mbytes Step Temp PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume 52 0 -2188.7996 0.11200172 -0.008694912 0.099983179 0.2447169 3.005442e-11 1.9152783e-11 0.34276765 16.358571 24.537856 32.717141 13132.799 53 0 -2188.7996 0.11200172 -0.008694912 0.099983179 0.2447169 1.326854e-11 6.5115229e-12 0.34276765 16.358571 24.537856 32.717141 13132.799 Loop time of 0.00342137 on 4 procs for 1 steps with 768 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2188.79955527 -2188.79955527 -2188.79955527 Force two-norm initial, final = 0.000347369 0.000347369 Force max component initial, final = 3.51665e-05 3.51665e-05 Final line search alpha, max atom move = 0.0625 2.19791e-06 Iterations, force evaluations = 1 9 Pair time (%) = 0.00314295 (91.8625) Neigh time (%) = 0 (0) Comm time (%) = 0.000203073 (5.93544) Outpt time (%) = 0 (0) Other time (%) = 7.53403e-05 (2.20205) Nlocal: 192 ave 196 max 188 min Histogram: 1 0 0 0 0 2 0 0 0 1 Nghost: 1270 ave 1274 max 1266 min Histogram: 1 0 0 0 0 2 0 0 0 1 Neighs: 7488 ave 7644 max 7332 min Histogram: 1 0 0 0 0 2 0 0 0 1 Total # of neighbors = 29952 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds = 0 Reading restart file ... triclinic box = (-0.0392853 -0.0589279 -0.0785705) to (16.3193 24.4789 32.6386) with tilt (0 0 0) 1 by 2 by 2 MPI processor grid 768 atoms Changing box ... triclinic box = (-0.0392853 -0.0589279 -0.0785705) to (16.3193 24.4789 32.6386) with tilt (0 0 3.27171e-05) WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... Memory usage per processor = 3.00211 Mbytes Step Temp PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume 52 0 -2188.7996 0.11200172 -0.008694912 0.099983179 0.2447169 3.8738144e-11 2.3222908e-11 -0.34276765 16.358571 24.537856 32.717141 13132.799 53 0 -2188.7996 0.11200172 -0.0086949119 0.099983179 0.2447169 2.0398454e-11 8.4593927e-12 -0.34276765 16.358571 24.537856 32.717141 13132.799 Loop time of 0.00351083 on 4 procs for 1 steps with 768 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2188.79955527 -2188.79955527 -2188.79955527 Force two-norm initial, final = 0.000347369 0.000347369 Force max component initial, final = 3.51665e-05 3.51665e-05 Final line search alpha, max atom move = 0.0625 2.19791e-06 Iterations, force evaluations = 1 9 Pair time (%) = 0.00318456 (90.7066) Neigh time (%) = 0 (0) Comm time (%) = 0.000252962 (7.20519) Outpt time (%) = 0 (0) Other time (%) = 7.33137e-05 (2.08821) Nlocal: 192 ave 196 max 188 min Histogram: 1 0 0 0 0 2 0 0 0 1 Nghost: 1270 ave 1274 max 1266 min Histogram: 1 0 0 0 0 2 0 0 0 1 Neighs: 7488 ave 7644 max 7332 min Histogram: 1 0 0 0 0 2 0 0 0 1 Total # of neighbors = 29952 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds = 0 Reading restart file ... triclinic box = (-0.0392853 -0.0589279 -0.0785705) to (16.3193 24.4789 32.6386) with tilt (0 0 0) 1 by 2 by 2 MPI processor grid 768 atoms Changing box ... triclinic box = (-0.0392853 -0.0589279 -0.0785705) to (16.3193 24.4789 32.6386) with tilt (0 -3.27171e-05 0) WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... Memory usage per processor = 3.00211 Mbytes Step Temp PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume 52 0 -2188.7996 0.11200172 0.09998318 -0.0086949129 0.2447169 1.7211262e-11 0.34276765 -1.1589021e-11 16.358571 24.537856 32.717141 13132.799 53 0 -2188.7996 0.11200172 0.09998318 -0.0086949129 0.2447169 1.0388639e-11 0.34276765 -2.2446638e-11 16.358571 24.537856 32.717141 13132.799 Loop time of 0.0038836 on 4 procs for 1 steps with 768 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2188.79955527 -2188.79955527 -2188.79955527 Force two-norm initial, final = 0.000347369 0.000347369 Force max component initial, final = 3.51665e-05 3.51665e-05 Final line search alpha, max atom move = 0.0625 2.19791e-06 Iterations, force evaluations = 1 9 Pair time (%) = 0.00329614 (84.8732) Neigh time (%) = 0 (0) Comm time (%) = 0.000508845 (13.1024) Outpt time (%) = 0 (0) Other time (%) = 7.86185e-05 (2.02437) Nlocal: 192 ave 224 max 160 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 1270 ave 1302 max 1238 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 7488 ave 8736 max 6240 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 29952 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds = 0 Reading restart file ... triclinic box = (-0.0392853 -0.0589279 -0.0785705) to (16.3193 24.4789 32.6386) with tilt (0 0 0) 1 by 2 by 2 MPI processor grid 768 atoms Changing box ... triclinic box = (-0.0392853 -0.0589279 -0.0785705) to (16.3193 24.4789 32.6386) with tilt (0 3.27171e-05 0) WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... Memory usage per processor = 3.00211 Mbytes Step Temp PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume 52 0 -2188.7996 0.11200172 0.09998318 -0.0086949128 0.2447169 8.0140111e-13 -0.34276765 -8.5592834e-12 16.358571 24.537856 32.717141 13132.799 53 0 -2188.7996 0.11200172 0.09998318 -0.0086949129 0.2447169 -3.1513735e-12 -0.34276765 -1.5001814e-11 16.358571 24.537856 32.717141 13132.799 Loop time of 0.00395066 on 4 procs for 1 steps with 768 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2188.79955527 -2188.79955527 -2188.79955527 Force two-norm initial, final = 0.000347369 0.000347369 Force max component initial, final = 3.51665e-05 3.51665e-05 Final line search alpha, max atom move = 0.0625 2.19791e-06 Iterations, force evaluations = 1 9 Pair time (%) = 0.00331879 (84.006) Neigh time (%) = 0 (0) Comm time (%) = 0.000553668 (14.0146) Outpt time (%) = 0 (0) Other time (%) = 7.82013e-05 (1.97945) Nlocal: 192 ave 224 max 160 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 1270 ave 1302 max 1238 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 7488 ave 8736 max 6240 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 29952 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds = 0 Reading restart file ... triclinic box = (-0.0392853 -0.0589279 -0.0785705) to (16.3193 24.4789 32.6386) with tilt (0 0 0) 1 by 2 by 2 MPI processor grid 768 atoms Changing box ... triclinic box = (-0.0392853 -0.0589279 -0.0785705) to (16.3193 24.4789 32.6386) with tilt (-2.45379e-05 0 0) WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... Memory usage per processor = 3.00211 Mbytes Step Temp PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume 52 0 -2188.7995 0.14927967 0.13323167 0.32621031 -0.01160296 0.30658391 -1.1229245e-11 -6.1255044e-12 16.358571 24.537856 32.717141 13132.799 53 0 -2188.7995 0.14927967 0.13323167 0.32621031 -0.01160296 0.30658391 1.400079e-11 -1.4778753e-11 16.358571 24.537856 32.717141 13132.799 Loop time of 0.00309646 on 4 procs for 1 steps with 768 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2188.7995314 -2188.7995314 -2188.7995314 Force two-norm initial, final = 0.000294266 0.000294266 Force max component initial, final = 2.56194e-05 2.56194e-05 Final line search alpha, max atom move = 0.125 3.20243e-06 Iterations, force evaluations = 1 7 Pair time (%) = 0.00262862 (84.8912) Neigh time (%) = 0 (0) Comm time (%) = 0.000399113 (12.8893) Outpt time (%) = 0 (0) Other time (%) = 6.87242e-05 (2.21944) Nlocal: 192 ave 224 max 160 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 1270 ave 1302 max 1238 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 7488 ave 8736 max 6240 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 29952 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds = 0 Reading restart file ... triclinic box = (-0.0392853 -0.0589279 -0.0785705) to (16.3193 24.4789 32.6386) with tilt (0 0 0) 1 by 2 by 2 MPI processor grid 768 atoms Changing box ... triclinic box = (-0.0392853 -0.0589279 -0.0785705) to (16.3193 24.4789 32.6386) with tilt (2.45379e-05 0 0) WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... Memory usage per processor = 3.00211 Mbytes Step Temp PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume 52 0 -2188.7995 0.14927967 0.13323167 0.32621031 -0.01160296 -0.30658391 -7.2137211e-12 2.0790822e-12 16.358571 24.537856 32.717141 13132.799 53 0 -2188.7995 0.14927967 0.13323167 0.32621031 -0.01160296 -0.30658391 7.3319181e-12 -1.1473893e-11 16.358571 24.537856 32.717141 13132.799 Loop time of 0.00311691 on 4 procs for 1 steps with 768 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2188.7995314 -2188.7995314 -2188.7995314 Force two-norm initial, final = 0.000294266 0.000294266 Force max component initial, final = 2.56194e-05 2.56194e-05 Final line search alpha, max atom move = 0.125 3.20243e-06 Iterations, force evaluations = 1 7 Pair time (%) = 0.00264823 (84.9636) Neigh time (%) = 0 (0) Comm time (%) = 0.000400543 (12.8507) Outpt time (%) = 0 (0) Other time (%) = 6.81281e-05 (2.18576) Nlocal: 192 ave 224 max 160 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 1270 ave 1302 max 1238 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 7488 ave 8736 max 6240 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 29952 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds = 0 Elastic Constant C11all = 25.064697588743392487 GPa Elastic Constant C22all = 57.67011830876558065 GPa Elastic Constant C33all = 73.970594084738550578 GPa Elastic Constant C12all = 77.738641534319341986 GPa Elastic Constant C13all = 79.256700608334725189 GPa Elastic Constant C23all = 82.293547058694116458 GPa Elastic Constant C44all = 34.276765214539864246 GPa Elastic Constant C55all = 34.27676521457433978 GPa Elastic Constant C66all = 30.658390908124570018 GPa Elastic Constant C14all = 1.4207948766745013306e-10 GPa Elastic Constant C15all = -1.268375256559863931e-10 GPa Elastic Constant C16all = -5.3725947913904748835e-10 GPa Elastic Constant C24all = -1.317642176380515103e-09 GPa Elastic Constant C25all = 2.3230973227330318601e-10 GPa Elastic Constant C26all = -5.4456267436270154462e-10 GPa Elastic Constant C34all = -3.0062577415593789509e-10 GPa Elastic Constant C35all = 4.3579546996036907163e-10 GPa Elastic Constant C36all = 5.7006583220182379778e-10 GPa Elastic Constant C45all = -2.348173508017512243e-10 GPa Elastic Constant C46all = -2.6086936818149583091e-10 GPa Elastic Constant C56all = 5.0522210653861757221e-10 GPa Wed Sep 17 09:29:23 HKT 2014