atom_style full read_data ${sys_name}.data read_data water.data orthogonal box = (-3.46999 18.245 14.79) to (166.53 188.245 184.79) 1 by 2 by 5 MPI processor grid reading atoms ... 3 atoms scanning bonds ... 2 = max bonds/atom scanning angles ... 1 = max angles/atom reading bonds ... 2 bonds reading angles ... 1 angles 2 = max # of 1-2 neighbors 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors special bonds CPU = 0.0132142 secs read_data CPU = 0.166916 secs # * k length bond_style harmonic bond_coeff 1 59.75 1.400 # polarizable PW W-WP, W-WM 50000 in kJ # * k theta angle_style hybrid harmonic cosine/squared angle_coeff 1 cosine/squared 0.50 0.0 # polarizable PW WP-W-WM 4.2 in kJ # * inner outer pair_style lj/cut/coul/long 16 kspace_style pppm 7e-5 kspace_modify mesh 1 1 1 order 4 force 7.0e-5 pair_coeff 1 1 0.965 4.7 pair_coeff 2 2 0 0 pair_coeff 3 3 0 0 pair_coeff 1 2 0 0 pair_coeff 1 3 0 0 pair_coeff 2 3 0 0 # 1-2, 1-3, 1-4 exclusions special_bonds lj 0.0 0.0 0.0 coul 0.0 0.0 0.0 dielectric 2.5 neighbor 2.0 bin # this many angstrom beyond force cutoff 16A neigh_modify every 1 delay 0 check yes # build every this many steps group PW type 1 2 3 3 atoms in group PW group test_pw id 2 3 2 atoms in group test_pw ###### END OF HEADER ###### velocity all create 300 935127 thermo_style multi #thermo_style custom temp emol epair ecoul elong etotal thermo 100 timestep 10 run_style verlet compute T all temp compute P all pressure T compute B test_pw pair/local dist eng force dump C test_pw local 1 water.dump index c_B[1] c_B[2] c_B[3] fix 1 PW shake 1.0e-8 1000 0 b 1 0 = # of size 2 clusters 1 = # of size 3 clusters 0 = # of size 4 clusters 0 = # of frozen angles find clusters CPU = 0.00323123 secs fix 3 PW nvt temp 300 300 $(100.0*dt) fix 3 PW nvt temp 300 300 1000 run 10000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:323) G vector (1/distance) = 0.00992108 grid = 1 1 1 stencil order = 4 estimated absolute RMS force accuracy = 0.0100958 estimated relative force accuracy = 3.04032e-05 using double precision KISS FFT 3d grid and FFT values/proc = 150 1 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 18 ghost atom cutoff = 18 binsize = 9, bins = 19 19 19 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) pair lj/cut/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard (2) compute pair/local, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 8.082 | 8.235 | 9.608 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- TotEng = 3.1015 KinEng = 1.7885 Temp = 450.0000 PotEng = 1.3130 E_bond = 0.0000 E_angle = 1.6277 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.1787 ---------------- Step 100 ----- CPU = 0.1316 (sec) ---------------- TotEng = 1.6664 KinEng = 1.8004 Temp = 452.9961 PotEng = -0.1340 E_bond = 0.0000 E_angle = 0.1807 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0069 ---------------- Step 200 ----- CPU = 0.2499 (sec) ---------------- TotEng = 0.2732 KinEng = 0.5834 Temp = 146.7981 PotEng = -0.3103 E_bond = 0.0000 E_angle = 0.0044 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0012 ---------------- Step 300 ----- CPU = 0.3550 (sec) ---------------- TotEng = 0.1384 KinEng = 0.4266 Temp = 107.3460 PotEng = -0.2883 E_bond = 0.0000 E_angle = 0.0264 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0011 ---------------- Step 400 ----- CPU = 0.4669 (sec) ---------------- TotEng = 0.4051 KinEng = 0.7173 Temp = 180.4799 PotEng = -0.3122 E_bond = 0.0000 E_angle = 0.0024 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0012 ---------------- Step 500 ----- CPU = 0.5635 (sec) ---------------- TotEng = 0.8221 KinEng = 0.6670 Temp = 167.8115 PotEng = 0.1551 E_bond = 0.0000 E_angle = 0.4698 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0024 ---------------- Step 600 ----- CPU = 0.6698 (sec) ---------------- TotEng = 1.8456 KinEng = 2.1366 Temp = 537.5978 PotEng = -0.2911 E_bond = 0.0000 E_angle = 0.0236 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0006 ---------------- Step 700 ----- CPU = 0.8129 (sec) ---------------- TotEng = 1.6380 KinEng = 1.6626 Temp = 418.3191 PotEng = -0.0246 E_bond = 0.0000 E_angle = 0.2901 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0035 ---------------- Step 800 ----- CPU = 1.0186 (sec) ---------------- TotEng = 0.2392 KinEng = 0.4385 Temp = 110.3250 PotEng = -0.1993 E_bond = 0.0000 E_angle = 0.1153 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0005 ---------------- Step 900 ----- CPU = 1.1364 (sec) ---------------- TotEng = -0.0309 KinEng = 0.2294 Temp = 57.7318 PotEng = -0.2603 E_bond = 0.0000 E_angle = 0.0543 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0004 ---------------- Step 1000 ----- CPU = 1.2478 (sec) ---------------- TotEng = 0.3312 KinEng = 0.3953 Temp = 99.4524 PotEng = -0.0641 E_bond = 0.0000 E_angle = 0.2505 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0027 ---------------- Step 1100 ----- CPU = 1.3610 (sec) ---------------- TotEng = 1.6506 KinEng = 1.8812 Temp = 473.3345 PotEng = -0.2307 E_bond = 0.0000 E_angle = 0.0840 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0059 ---------------- Step 1200 ----- CPU = 1.4793 (sec) ---------------- TotEng = 1.4418 KinEng = 0.6778 Temp = 170.5399 PotEng = 0.7640 E_bond = 0.0000 E_angle = 1.0786 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0057 ---------------- Step 1300 ----- CPU = 1.6056 (sec) ---------------- TotEng = 0.8530 KinEng = 1.1370 Temp = 286.0824 PotEng = -0.2840 E_bond = 0.0000 E_angle = 0.0306 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0014 ---------------- Step 1400 ----- CPU = 1.7397 (sec) ---------------- TotEng = 0.4955 KinEng = 0.6641 Temp = 167.0900 PotEng = -0.1686 E_bond = 0.0000 E_angle = 0.1460 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0006 ---------------- Step 1500 ----- CPU = 1.8588 (sec) ---------------- TotEng = 0.8583 KinEng = 1.1153 Temp = 280.6251 PotEng = -0.2570 E_bond = 0.0000 E_angle = 0.0576 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0022 ---------------- Step 1600 ----- CPU = 1.9790 (sec) ---------------- TotEng = 2.8774 KinEng = 1.5986 Temp = 402.2149 PotEng = 1.2789 E_bond = 0.0000 E_angle = 1.5935 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0073 ---------------- Step 1700 ----- CPU = 2.1111 (sec) ---------------- TotEng = 2.1056 KinEng = 2.0504 Temp = 515.9028 PotEng = 0.0552 E_bond = 0.0000 E_angle = 0.3699 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0007 ---------------- Step 1800 ----- CPU = 2.2453 (sec) ---------------- TotEng = 0.4691 KinEng = 0.5513 Temp = 138.7017 PotEng = -0.0822 E_bond = 0.0000 E_angle = 0.2325 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0016 ---------------- Step 1900 ----- CPU = 2.3852 (sec) ---------------- TotEng = 0.6038 KinEng = 0.8512 Temp = 214.1810 PotEng = -0.2475 E_bond = 0.0000 E_angle = 0.0672 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0001 ---------------- Step 2000 ----- CPU = 2.5199 (sec) ---------------- TotEng = 1.2642 KinEng = 1.3838 Temp = 348.1894 PotEng = -0.1197 E_bond = 0.0000 E_angle = 0.1949 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0030 ---------------- Step 2100 ----- CPU = 2.6506 (sec) ---------------- TotEng = 2.3026 KinEng = 1.9335 Temp = 486.4948 PotEng = 0.3691 E_bond = 0.0000 E_angle = 0.6837 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0034 ---------------- Step 2200 ----- CPU = 2.7818 (sec) ---------------- TotEng = 1.3605 KinEng = 1.6496 Temp = 415.0579 PotEng = -0.2891 E_bond = 0.0000 E_angle = 0.0256 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0014 ---------------- Step 2300 ----- CPU = 2.9082 (sec) ---------------- TotEng = 0.1437 KinEng = 0.4041 Temp = 101.6663 PotEng = -0.2604 E_bond = 0.0000 E_angle = 0.0543 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0003 ---------------- Step 2400 ----- CPU = 3.0429 (sec) ---------------- TotEng = 0.1442 KinEng = 0.4418 Temp = 111.1627 PotEng = -0.2976 E_bond = 0.0000 E_angle = 0.0170 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0006 ---------------- Step 2500 ----- CPU = 3.1843 (sec) ---------------- TotEng = 1.1984 KinEng = 1.4658 Temp = 368.8128 PotEng = -0.2674 E_bond = 0.0000 E_angle = 0.0472 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0010 ---------------- Step 2600 ----- CPU = 3.3286 (sec) ---------------- TotEng = 2.3009 KinEng = 1.9737 Temp = 496.5900 PotEng = 0.3273 E_bond = 0.0000 E_angle = 0.6419 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0009 ---------------- Step 2700 ----- CPU = 3.4760 (sec) ---------------- TotEng = 1.3574 KinEng = 1.1714 Temp = 294.7360 PotEng = 0.1860 E_bond = 0.0000 E_angle = 0.5007 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0019 ---------------- Step 2800 ----- CPU = 3.6176 (sec) ---------------- TotEng = 0.7848 KinEng = 1.0622 Temp = 267.2510 PotEng = -0.2773 E_bond = 0.0000 E_angle = 0.0373 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0017 ---------------- Step 2900 ----- CPU = 3.7574 (sec) ---------------- TotEng = 0.7593 KinEng = 0.8459 Temp = 212.8391 PotEng = -0.0866 E_bond = 0.0000 E_angle = 0.2280 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0007 ---------------- Step 3000 ----- CPU = 3.8881 (sec) ---------------- TotEng = 2.1262 KinEng = 1.9067 Temp = 479.7482 PotEng = 0.2195 E_bond = 0.0000 E_angle = 0.5341 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0015 ---------------- Step 3100 ----- CPU = 4.0207 (sec) ---------------- TotEng = 4.8048 KinEng = 4.0407 Temp = 1016.6790 PotEng = 0.7641 E_bond = 0.0000 E_angle = 1.0787 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0019 ---------------- Step 3200 ----- CPU = 4.1503 (sec) ---------------- TotEng = 0.9004 KinEng = 0.8721 Temp = 219.4257 PotEng = 0.0283 E_bond = 0.0000 E_angle = 0.3430 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0018 ---------------- Step 3300 ----- CPU = 4.2764 (sec) ---------------- TotEng = 0.5467 KinEng = 0.7932 Temp = 199.5753 PotEng = -0.2465 E_bond = 0.0000 E_angle = 0.0681 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0008 ---------------- Step 3400 ----- CPU = 4.3950 (sec) ---------------- TotEng = 0.8710 KinEng = 1.1179 Temp = 281.2772 PotEng = -0.2469 E_bond = 0.0000 E_angle = 0.0677 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0014 ---------------- Step 3500 ----- CPU = 4.5148 (sec) ---------------- TotEng = 2.3886 KinEng = 1.9493 Temp = 490.4632 PotEng = 0.4393 E_bond = 0.0000 E_angle = 0.7540 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0030 ---------------- Step 3600 ----- CPU = 4.6309 (sec) ---------------- TotEng = 2.3759 KinEng = 2.0830 Temp = 524.0984 PotEng = 0.2929 E_bond = 0.0000 E_angle = 0.6075 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0014 ---------------- Step 3700 ----- CPU = 4.7540 (sec) ---------------- TotEng = 0.1916 KinEng = 0.4641 Temp = 116.7599 PotEng = -0.2724 E_bond = 0.0000 E_angle = 0.0422 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0001 ---------------- Step 3800 ----- CPU = 4.8769 (sec) ---------------- TotEng = 0.1539 KinEng = 0.4076 Temp = 102.5558 PotEng = -0.2537 E_bond = 0.0000 E_angle = 0.0610 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0001 ---------------- Step 3900 ----- CPU = 5.0020 (sec) ---------------- TotEng = 0.7898 KinEng = 0.8765 Temp = 220.5235 PotEng = -0.0866 E_bond = 0.0000 E_angle = 0.2280 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0008 ---------------- Step 4000 ----- CPU = 5.1224 (sec) ---------------- TotEng = 1.8124 KinEng = 1.7907 Temp = 450.5605 PotEng = 0.0217 E_bond = 0.0000 E_angle = 0.3363 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0015 ---------------- Step 4100 ----- CPU = 5.2436 (sec) ---------------- TotEng = 1.5638 KinEng = 1.4791 Temp = 372.1502 PotEng = 0.0847 E_bond = 0.0000 E_angle = 0.3994 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0015 ---------------- Step 4200 ----- CPU = 5.4368 (sec) ---------------- TotEng = 1.0913 KinEng = 1.2823 Temp = 322.6266 PotEng = -0.1909 E_bond = 0.0000 E_angle = 0.1237 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0015 ---------------- Step 4300 ----- CPU = 5.6643 (sec) ---------------- TotEng = 0.9879 KinEng = 1.1233 Temp = 282.6329 PotEng = -0.1354 E_bond = 0.0000 E_angle = 0.1792 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0002 ---------------- Step 4400 ----- CPU = 5.8411 (sec) ---------------- TotEng = 1.0695 KinEng = 1.1182 Temp = 281.3506 PotEng = -0.0487 E_bond = 0.0000 E_angle = 0.2659 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0007 ---------------- Step 4500 ----- CPU = 6.1355 (sec) ---------------- TotEng = 1.1987 KinEng = 1.2588 Temp = 316.7206 PotEng = -0.0601 E_bond = 0.0000 E_angle = 0.2546 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0011 ---------------- Step 4600 ----- CPU = 6.4293 (sec) ---------------- TotEng = 1.3994 KinEng = 1.2334 Temp = 310.3291 PotEng = 0.1660 E_bond = 0.0000 E_angle = 0.4807 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0025 ---------------- Step 4700 ----- CPU = 6.7328 (sec) ---------------- TotEng = 1.5628 KinEng = 1.5489 Temp = 389.7119 PotEng = 0.0139 E_bond = 0.0000 E_angle = 0.3285 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0014 ---------------- Step 4800 ----- CPU = 7.0566 (sec) ---------------- TotEng = 1.0177 KinEng = 1.0192 Temp = 256.4386 PotEng = -0.0015 E_bond = 0.0000 E_angle = 0.3131 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0015 ---------------- Step 4900 ----- CPU = 7.3444 (sec) ---------------- TotEng = 0.5470 KinEng = 0.7837 Temp = 197.1861 PotEng = -0.2367 E_bond = 0.0000 E_angle = 0.0779 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0004 ---------------- Step 5000 ----- CPU = 7.6564 (sec) ---------------- TotEng = 0.5503 KinEng = 0.7907 Temp = 198.9431 PotEng = -0.2404 E_bond = 0.0000 E_angle = 0.0743 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0009 ---------------- Step 5100 ----- CPU = 7.9680 (sec) ---------------- TotEng = 1.9141 KinEng = 1.5972 Temp = 401.8721 PotEng = 0.3169 E_bond = 0.0000 E_angle = 0.6315 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0019 ---------------- Step 5200 ----- CPU = 8.2853 (sec) ---------------- TotEng = 3.0955 KinEng = 2.5925 Temp = 652.2939 PotEng = 0.5030 E_bond = 0.0000 E_angle = 0.8177 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0022 ---------------- Step 5300 ----- CPU = 8.5962 (sec) ---------------- TotEng = 0.5434 KinEng = 0.7113 Temp = 178.9676 PotEng = -0.1679 E_bond = 0.0000 E_angle = 0.1467 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0004 ---------------- Step 5400 ----- CPU = 8.7464 (sec) ---------------- TotEng = 0.2892 KinEng = 0.5688 Temp = 143.1080 PotEng = -0.2796 E_bond = 0.0000 E_angle = 0.0351 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0000 ---------------- Step 5500 ----- CPU = 8.8914 (sec) ---------------- TotEng = 0.6441 KinEng = 0.7283 Temp = 183.2585 PotEng = -0.0842 E_bond = 0.0000 E_angle = 0.2304 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0010 ---------------- Step 5600 ----- CPU = 9.0315 (sec) ---------------- TotEng = 1.6473 KinEng = 1.3857 Temp = 348.6555 PotEng = 0.2616 E_bond = 0.0000 E_angle = 0.5762 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0015 ---------------- Step 5700 ----- CPU = 9.2262 (sec) ---------------- TotEng = 1.9717 KinEng = 1.4953 Temp = 376.2381 PotEng = 0.4763 E_bond = 0.0000 E_angle = 0.7910 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0032 ---------------- Step 5800 ----- CPU = 9.3746 (sec) ---------------- TotEng = 0.2279 KinEng = 0.3884 Temp = 97.7146 PotEng = -0.1605 E_bond = 0.0000 E_angle = 0.1541 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0009 ---------------- Step 5900 ----- CPU = 9.5203 (sec) ---------------- TotEng = -0.0633 KinEng = 0.2487 Temp = 62.5785 PotEng = -0.3120 E_bond = 0.0000 E_angle = 0.0026 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0000 ---------------- Step 6000 ----- CPU = 9.7068 (sec) ---------------- TotEng = 0.2620 KinEng = 0.5419 Temp = 136.3443 PotEng = -0.2799 E_bond = 0.0000 E_angle = 0.0348 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0008 ---------------- Step 6100 ----- CPU = 9.9372 (sec) ---------------- TotEng = 1.2793 KinEng = 1.5596 Temp = 392.3979 PotEng = -0.2803 E_bond = 0.0000 E_angle = 0.0344 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0016 ---------------- Step 6200 ----- CPU = 10.2101 (sec) ---------------- TotEng = 1.6171 KinEng = 1.7848 Temp = 449.0706 PotEng = -0.1677 E_bond = 0.0000 E_angle = 0.1469 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0005 ---------------- Step 6300 ----- CPU = 10.4707 (sec) ---------------- TotEng = 1.1799 KinEng = 1.3592 Temp = 341.9899 PotEng = -0.1793 E_bond = 0.0000 E_angle = 0.1354 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0010 ---------------- Step 6400 ----- CPU = 10.7515 (sec) ---------------- TotEng = 0.5317 KinEng = 0.5996 Temp = 150.8671 PotEng = -0.0679 E_bond = 0.0000 E_angle = 0.2468 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0012 ---------------- Step 6500 ----- CPU = 10.9319 (sec) ---------------- TotEng = -0.1000 KinEng = 0.2145 Temp = 53.9632 PotEng = -0.3145 E_bond = 0.0000 E_angle = 0.0002 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0000 ---------------- Step 6600 ----- CPU = 11.0807 (sec) ---------------- TotEng = -0.1947 KinEng = 0.1191 Temp = 29.9661 PotEng = -0.3138 E_bond = 0.0000 E_angle = 0.0008 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0000 ---------------- Step 6700 ----- CPU = 11.2272 (sec) ---------------- TotEng = 0.1991 KinEng = 0.4310 Temp = 108.4482 PotEng = -0.2319 E_bond = 0.0000 E_angle = 0.0828 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0001 ---------------- Step 6800 ----- CPU = 11.3841 (sec) ---------------- TotEng = 1.1816 KinEng = 1.2477 Temp = 313.9452 PotEng = -0.0662 E_bond = 0.0000 E_angle = 0.2485 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0001 ---------------- Step 6900 ----- CPU = 11.5429 (sec) ---------------- TotEng = 1.6265 KinEng = 1.6434 Temp = 413.4831 PotEng = -0.0169 E_bond = 0.0000 E_angle = 0.2978 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0009 ---------------- Step 7000 ----- CPU = 11.6905 (sec) ---------------- TotEng = 1.2204 KinEng = 1.2564 Temp = 316.1271 PotEng = -0.0361 E_bond = 0.0000 E_angle = 0.2786 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0003 ---------------- Step 7100 ----- CPU = 11.8603 (sec) ---------------- TotEng = 0.4337 KinEng = 0.6703 Temp = 168.6569 PotEng = -0.2366 E_bond = 0.0000 E_angle = 0.0780 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0002 ---------------- Step 7200 ----- CPU = 12.0080 (sec) ---------------- TotEng = 0.0614 KinEng = 0.3405 Temp = 85.6809 PotEng = -0.2791 E_bond = 0.0000 E_angle = 0.0355 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0000 ---------------- Step 7300 ----- CPU = 12.1693 (sec) ---------------- TotEng = 0.1563 KinEng = 0.4371 Temp = 109.9815 PotEng = -0.2808 E_bond = 0.0000 E_angle = 0.0338 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0001 ---------------- Step 7400 ----- CPU = 12.4177 (sec) ---------------- TotEng = 1.8697 KinEng = 1.8026 Temp = 453.5499 PotEng = 0.0671 E_bond = 0.0000 E_angle = 0.3817 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0003 ---------------- Step 7500 ----- CPU = 12.6331 (sec) ---------------- TotEng = 2.2733 KinEng = 2.1217 Temp = 533.8448 PotEng = 0.1516 E_bond = 0.0000 E_angle = 0.4662 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0001 ---------------- Step 7600 ----- CPU = 12.8938 (sec) ---------------- TotEng = 0.8106 KinEng = 1.0016 Temp = 252.0226 PotEng = -0.1910 E_bond = 0.0000 E_angle = 0.1236 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0006 ---------------- Step 7700 ----- CPU = 13.1131 (sec) ---------------- TotEng = 0.3566 KinEng = 0.6068 Temp = 152.6884 PotEng = -0.2502 E_bond = 0.0000 E_angle = 0.0644 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0003 ---------------- Step 7800 ----- CPU = 13.3453 (sec) ---------------- TotEng = 0.8356 KinEng = 0.9631 Temp = 242.3318 PotEng = -0.1276 E_bond = 0.0000 E_angle = 0.1871 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0001 ---------------- Step 7900 ----- CPU = 13.5775 (sec) ---------------- TotEng = 4.9187 KinEng = 3.6899 Temp = 928.4093 PotEng = 1.2288 E_bond = 0.0000 E_angle = 1.5434 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0020 ---------------- Step 8000 ----- CPU = 13.8166 (sec) ---------------- TotEng = 1.5322 KinEng = 1.5402 Temp = 387.5272 PotEng = -0.0080 E_bond = 0.0000 E_angle = 0.3066 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0002 ---------------- Step 8100 ----- CPU = 14.0630 (sec) ---------------- TotEng = 0.6045 KinEng = 0.7739 Temp = 194.7083 PotEng = -0.1693 E_bond = 0.0000 E_angle = 0.1453 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0001 ---------------- Step 8200 ----- CPU = 14.2860 (sec) ---------------- TotEng = 0.6282 KinEng = 0.7505 Temp = 188.8406 PotEng = -0.1224 E_bond = 0.0000 E_angle = 0.1923 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0005 ---------------- Step 8300 ----- CPU = 14.4922 (sec) ---------------- TotEng = 1.8869 KinEng = 1.6501 Temp = 415.1768 PotEng = 0.2368 E_bond = 0.0000 E_angle = 0.5514 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0011 ---------------- Step 8400 ----- CPU = 14.7203 (sec) ---------------- TotEng = 3.8302 KinEng = 2.9593 Temp = 744.5900 PotEng = 0.8709 E_bond = 0.0000 E_angle = 1.1856 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0013 ---------------- Step 8500 ----- CPU = 14.9732 (sec) ---------------- TotEng = 0.5231 KinEng = 0.7018 Temp = 176.5791 PotEng = -0.1787 E_bond = 0.0000 E_angle = 0.1360 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0001 ---------------- Step 8600 ----- CPU = 15.1552 (sec) ---------------- TotEng = 0.2881 KinEng = 0.5250 Temp = 132.1036 PotEng = -0.2370 E_bond = 0.0000 E_angle = 0.0777 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0000 ---------------- Step 8700 ----- CPU = 15.2832 (sec) ---------------- TotEng = 0.8631 KinEng = 1.0655 Temp = 268.0945 PotEng = -0.2024 E_bond = 0.0000 E_angle = 0.1122 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0005 ---------------- Step 8800 ----- CPU = 15.4455 (sec) ---------------- TotEng = 2.2771 KinEng = 2.2653 Temp = 569.9637 PotEng = 0.0118 E_bond = 0.0000 E_angle = 0.3265 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0019 ---------------- Step 8900 ----- CPU = 15.5758 (sec) ---------------- TotEng = 1.6374 KinEng = 1.5955 Temp = 401.4554 PotEng = 0.0419 E_bond = 0.0000 E_angle = 0.3565 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0001 ---------------- Step 9000 ----- CPU = 15.7206 (sec) ---------------- TotEng = 0.0397 KinEng = 0.3425 Temp = 86.1674 PotEng = -0.3027 E_bond = 0.0000 E_angle = 0.0119 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0001 ---------------- Step 9100 ----- CPU = 15.8399 (sec) ---------------- TotEng = -0.0082 KinEng = 0.2993 Temp = 75.2972 PotEng = -0.3075 E_bond = 0.0000 E_angle = 0.0072 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0002 ---------------- Step 9200 ----- CPU = 15.9607 (sec) ---------------- TotEng = 0.3890 KinEng = 0.6115 Temp = 153.8541 PotEng = -0.2224 E_bond = 0.0000 E_angle = 0.0922 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0001 ---------------- Step 9300 ----- CPU = 16.0769 (sec) ---------------- TotEng = 1.3951 KinEng = 1.2331 Temp = 310.2663 PotEng = 0.1620 E_bond = 0.0000 E_angle = 0.4766 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0015 ---------------- Step 9400 ----- CPU = 16.1878 (sec) ---------------- TotEng = 1.7337 KinEng = 1.5285 Temp = 384.5917 PotEng = 0.2052 E_bond = 0.0000 E_angle = 0.5198 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0012 ---------------- Step 9500 ----- CPU = 16.3009 (sec) ---------------- TotEng = 1.0305 KinEng = 1.0482 Temp = 263.7266 PotEng = -0.0177 E_bond = 0.0000 E_angle = 0.2970 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0005 ---------------- Step 9600 ----- CPU = 16.4220 (sec) ---------------- TotEng = 0.0345 KinEng = 0.2801 Temp = 70.4708 PotEng = -0.2455 E_bond = 0.0000 E_angle = 0.0691 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0003 ---------------- Step 9700 ----- CPU = 16.5364 (sec) ---------------- TotEng = -0.2000 KinEng = 0.1144 Temp = 28.7965 PotEng = -0.3145 E_bond = 0.0000 E_angle = 0.0002 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0001 ---------------- Step 9800 ----- CPU = 16.6456 (sec) ---------------- TotEng = -0.0987 KinEng = 0.1923 Temp = 48.3878 PotEng = -0.2910 E_bond = 0.0000 E_angle = 0.0236 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0001 ---------------- Step 9900 ----- CPU = 16.7555 (sec) ---------------- TotEng = 0.2459 KinEng = 0.5476 Temp = 137.7755 PotEng = -0.3016 E_bond = 0.0000 E_angle = 0.0130 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = 0.0003 ---------------- Step 10000 ----- CPU = 16.8643 (sec) ---------------- TotEng = 0.8404 KinEng = 0.7782 Temp = 195.8076 PotEng = 0.0621 E_bond = 0.0000 E_angle = 0.3768 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 0.0000 E_coul = 0.0000 E_long = -0.3146 Press = -0.0018 Loop time of 16.8645 on 10 procs for 10000 steps with 3 atoms Performance: 512.319 ns/day, 0.047 hours/ns, 592.962 timesteps/s 15.4% CPU use with 10 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020131 | 0.0035706 | 0.0078038 | 2.7 | 0.02 Bond | 0.0062905 | 0.0099846 | 0.018509 | 3.4 | 0.06 Kspace | 8.2723 | 8.6962 | 8.9191 | 6.4 | 51.56 Neigh | 0.064645 | 0.079837 | 0.09105 | 3.0 | 0.47 Comm | 0.11193 | 0.16768 | 0.4613 | 25.9 | 0.99 Output | 3.0236 | 3.9669 | 6.1683 | 42.8 | 23.52 Modify | 0.9166 | 0.97116 | 1.0267 | 3.9 | 5.76 Other | | 2.969 | | | 17.61 Nlocal: 0.3 ave 3 max 0 min Histogram: 9 0 0 0 0 0 0 0 0 1 Nghost: 0.3 ave 3 max 0 min Histogram: 9 0 0 0 0 0 0 0 0 1 Neighs: 0.3 ave 3 max 0 min Histogram: 9 0 0 0 0 0 0 0 0 1 Total # of neighbors = 3 Ave neighs/atom = 1 Ave special neighs/atom = 2 Neighbor list builds = 373 Dangerous builds = 0 Total wall time: 0:00:17