############################################################## group O type 2 4720 atoms in group O region box block EDGE EDGE EDGE EDGE EDGE EDGE units box group mine1 dynamic O region box every 5 dynamic group mine1 defined compute Opress1 mine1 stress/atom NULL compute ptensor1 mine1 reduce sum c_Opress1[1] c_Opress1[2] c_Opress1[3] c_Opress1[4] c_Opress1[5] c_Opress1[6] fix P_tensor1 mine1 ave/time 1 5 40 c_ptensor1[1] c_ptensor1[2] c_ptensor1[3] c_ptensor1[4] c_ptensor1[5] c_ptensor1[6] file ptensor1.profile #ptensor1 variable v equal (v_v11+v_v22+v_v33)/3.0 variable ndens equal count(all)/vol print "average viscosity : $v [Pa.s] @ $T K, ${ndens}/A^3}" # ,${vol} A^3 average viscosity : 0 [Pa.s] @ 300 K, 0.0922922517056859/A^3} dump 2 all custom 1000 dump2.lammpstrj id type x y z run 10000 # 8000 1ns 1000000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:340) G vector (1/distance) = 0.26009892 grid = 25 25 30 stencil order = 5 estimated absolute RMS force accuracy = 0.036188254 estimated relative force accuracy = 0.00010897985 using double precision FFTW3 3d grid and FFT values/proc = 31500 18750 Per MPI rank memory allocation (min/avg/max) = 60.00 | 60.00 | 60.00 Mbytes Step Temp Press v_pxy v_pxz v_pyz v_v11 v_v22 v_v33 0 303.5709 -21.978193 -114.55409 185.71778 114.01817 1.2476348e-05 3.2792404e-05 1.2359884e-05 200 298.0923 -47.344693 68.640583 -122.5803 -0.80225186 0.0003355541 -9.9914911e-05 0.00021753659 400 304.26174 -7.6694344 -70.276981 157.22844 58.993871 0.00024641033 -2.0101265e-05 9.0566923e-05 600 300.07774 -92.299757 45.943369 48.689195 35.258194 0.00020612659 -1.3579892e-05 5.0622505e-05 800 299.41611 76.338913 143.88837 44.182939 53.317075 0.00018587489 -2.0230809e-05 9.26074e-05 1000 299.3445 275.40627 156.79871 6.8028499 35.690038 0.00025192388 1.8852478e-05 0.0002210362 1200 300.13397 -77.974265 23.38149 8.793343 62.254545 0.00014957954 1.0242077e-05 0.00016666268 1400 302.80811 -213.96544 -160.81966 69.087935 119.99986 0.00017601817 4.0685163e-05 0.00014013639 1600 296.88214 -223.12307 -20.897946 57.881619 -79.487593 0.00014886421 4.7075783e-05 0.00014522754 1800 301.98492 -273.18269 119.72494 21.12656 79.686882 0.00013522342 4.6021444e-05 0.00011757474 2000 300.21424 -295.05153 -191.49174 50.515138 -22.682943 0.00012048463 8.9359308e-05 0.00012288119 2200 301.16632 -302.37343 -91.561047 -119.02936 -39.914753 0.00010356404 7.8523916e-05 0.00012885912 2400 299.9236 231.98301 113.89636 -249.98613 -107.04269 0.00010908838 0.00010791368 0.00014049798 2600 298.30537 64.601441 -90.432122 -52.066958 -39.485157 0.00011771171 0.00018781945 0.0001301016 2800 298.83323 -230.548 -41.597711 -136.58092 -72.953413 0.00013128006 0.00017017515 0.00016947464 3000 297.76806 -339.27369 -38.466715 267.66872 54.236865 0.00012278635 0.00015861477 0.00017884131 3200 299.57288 -49.221046 -32.976347 -170.25394 -153.19946 0.00012613422 0.0001493004 0.00016441357 3400 297.20389 -256.99778 192.05381 -129.37344 -69.920277 0.0001228475 0.0001442379 0.00016181036 3600 302.3832 -8.3521736 -175.32275 -21.868726 -70.203678 0.00011719218 0.00013211454 0.00014833637 3800 300.57613 -43.409252 95.739254 129.66804 -106.57181 0.00011212446 0.00012538941 0.00014367109 4000 296.90828 -144.24097 -49.219111 -2.3071951 9.7605424 0.00011640856 0.00013517528 0.0001515448 4200 303.44837 -192.78601 240.25652 70.492692 49.44484 0.00013930676 0.00013826601 0.00016720294 4400 298.31349 -336.26088 146.19788 -146.82539 49.721245 0.00014056273 0.00017793861 0.00016168091 4600 301.72073 -241.5644 -24.442462 29.388207 -181.25841 0.00013423692 0.00017619014 0.00017180688 4800 300.64023 -169.13108 -147.92786 -139.07329 33.351957 0.00012959391 0.00017665811 0.00016328546 5000 300.9182 -365.64322 -31.238924 107.11284 -303.10082 0.00012890651 0.00019684854 0.00016880278 5200 303.19149 -38.47768 -124.04814 -247.09929 228.76028 0.00012174878 0.00019321839 0.00016211928 5400 300.40513 -430.9785 -102.18443 52.307149 -101.4537 0.00011819701 0.00018617651 0.00015661507 5600 299.89208 -282.84082 90.354995 -67.303893 120.63694 0.00012084088 0.00018144526 0.00016956454 5800 297.30016 -44.21779 -64.636765 102.20988 -58.572174 0.00013088168 0.00017367395 0.0001859417 6000 299.15557 -183.90976 -113.42993 39.421996 -106.86707 0.00013250733 0.00017444926 0.00017983256 6200 301.88731 -213.29316 -153.29162 31.902002 -63.582796 0.00012773009 0.00016760041 0.00017603581 6400 301.70356 -63.139552 19.437408 90.318296 187.97246 0.00012254381 0.00016458879 0.00017098803 6600 294.37095 -333.21909 -51.112807 166.65853 37.711644 0.00011833244 0.00015923195 0.00017642955 6800 302.23364 -185.28495 -256.05786 33.692291 147.79692 0.00013115632 0.00016228649 0.00016575838 7000 301.20071 -85.387548 91.397232 174.85132 -171.73008 0.00012904988 0.00015368027 0.0001591005 7200 298.79045 -268.56797 88.319512 -88.117047 64.510273 0.00012465529 0.0001715282 0.00016015229 7400 295.73092 -367.20333 32.424035 369.04735 -0.28957393 0.00012214996 0.00016531924 0.00015714973 7600 299.27207 -251.00692 -121.20511 87.293728 -125.04841 0.00012143415 0.00017702506 0.00015288691 7800 301.07607 -81.295711 -10.07917 153.67545 -228.13275 0.00012249861 0.00017707907 0.00016554349 8000 298.39066 -166.51069 -151.59229 197.2186 -132.87612 0.00013854497 0.00017250263 0.00020425968 8200 295.69972 -159.08974 -140.87522 -378.11997 2.6480902 0.00014889147 0.00017516298 0.00021005542 8400 302.35455 -124.67596 -0.66211604 -138.54728 1.707132 0.00015427551 0.00021753576 0.00020988093 8600 299.54845 -432.77861 102.1305 -170.85827 -68.067352 0.00014791222 0.00024364096 0.00020544163 8800 301.23805 -174.48619 77.114184 134.2902 102.27488 0.00014401691 0.00024013603 0.00020306103 9000 303.1458 -326.18206 -50.80095 -39.423698 180.67319 0.00015218403 0.00023807284 0.00020322129 9200 296.5224 -252.29955 34.609579 -160.79802 180.81848 0.00014966911 0.00024055102 0.00019694858 9400 302.76536 -356.83309 19.17959 -278.44933 9.7449851 0.00014527878 0.00028221669 0.00019823155 9600 297.82898 -166.88357 126.6792 -423.25545 54.988263 0.00015915 0.00028322338 0.00019987115 9800 301.84667 -252.35143 32.722708 -13.899136 -117.56324 0.00015055687 0.00033566602 0.00019475613 10000 301.55525 -374.74368 105.57644 -152.9379 163.54107 0.0001532688 0.00033485786 0.00019043131 Loop time of 927.995 on 1 procs for 10000 steps with 14160 atoms Performance: 0.931 ns/day, 25.778 hours/ns, 10.776 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 673.98 | 673.98 | 673.98 | 0.0 | 72.63 Bond | 0.62141 | 0.62141 | 0.62141 | 0.0 | 0.07 Kspace | 71.686 | 71.686 | 71.686 | 0.0 | 7.72 Neigh | 60.92 | 60.92 | 60.92 | 0.0 | 6.56 Comm | 1.8391 | 1.8391 | 1.8391 | 0.0 | 0.20 Output | 104.87 | 104.87 | 104.87 | 0.0 | 11.30 Modify | 13.158 | 13.158 | 13.158 | 0.0 | 1.42 Other | | 0.9204 | | | 0.10 Nlocal: 14160.0 ave 14160 max 14160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29052.0 ave 29052 max 29052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4.72517e+06 ave 4.72517e+06 max 4.72517e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4725168 Ave neighs/atom = 333.69831 Ave special neighs/atom = 2.0000000 Neighbor list builds = 673 Dangerous builds = 0 Total wall time: 0:18:13