TACC: Starting up job 9398951 TACC: Starting parallel tasks... LAMMPS (29 Oct 2020) using 1 OpenMP thread(s) per MPI task using 1 OpenMP thread(s) per MPI task WARNING: Shell command 'mkdir' failed with error 'File exists' (../input.cpp:1197) WARNING: Shell command 'mkdir' failed with error 'File exists' (../input.cpp:1197) WARNING: Shell command 'mv' failed with error 'No such file or directory' (../input.cpp:1208) WARNING: Mixing forced for lj coefficients (../pair_lj_long_tip4p_long.cpp:1439) WARNING: Using largest cutoff for pair_style lj/long/tip4p/long (../pair_lj_long_tip4p_long.cpp:1441) Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (800.00000 800.00000 800.00000) 4 by 4 by 5 MPI processor grid Read molecule template H2O: 1 molecules 3 atoms with max type 2 2 bonds with max type 1 1 angles with max type 1 0 dihedrals with max type 0 0 impropers with max type 0 Read molecule template N2: 1 molecules 2 atoms with max type 3 1 bonds with max type 2 0 angles with max type 0 0 dihedrals with max type 0 0 impropers with max type 0 Lattice spacing in x,y,z = 4.3200000 4.3200000 4.3200000 Created 52506 atoms create_atoms CPU = 0.011 seconds Lattice spacing in x,y,z = 6.0000000 6.0000000 6.0000000 Created 87868 atoms create_atoms CPU = 0.007 seconds 52506 atoms in group G_H2O 87868 atoms in group G_N2 PPPMDisp initialization ... Coulomb G vector (1/distance)= 0.21642868 Coulomb grid = 200 200 200 Coulomb stencil order = 5 Coulomb estimated absolute RMS force accuracy = 0.0018134808 Coulomb estimated relative force accuracy = 0.00012593927 using single precision MKL FFT 3d grid and FFT values/proc = 136125 120000 Dispersion G vector (1/distance)= 0.27 Dispersion grid = 54 54 54 Dispersion stencil order = 5 Dispersion estimated absolute RMS force accuracy = 2.0082002e-05 Dispersion estimated relative force accuracy = 1.3946178e-06 using single precision MKL FFT 3d grid and FFT values/proc = 5776 2268 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.8092 ghost atom cutoff = 10.8092 binsize = 5.4046, bins = 149 149 149 4 neighbor lists, perpetual/occasional/extra = 4 0 0 (1) pair lj/cut, perpetual, skip from (4) attributes: half, newton on pair build: skip stencil: none bin: none (2) pair lj/cut, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (3) pair lj/long/tip4p/long, perpetual, skip from (4) attributes: half, newton on pair build: skip stencil: none bin: none (4) neighbor class addition, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 19.02 | 21.35 | 54.14 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 55460.52 3373596.9 3429057.4 -901121.5 5 0 55458.995 2124.5851 57583.58 -311.1156 Loop time of 2.50175 on 80 procs for 5 steps with 140374 atoms 98.3% CPU use with 80 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 3429057.37453582 57583.610331267 57583.580018063 Force two-norm initial, final = 5198562.0 207716.35 Force max component initial, final = 17514.480 1188.9430 Final line search alpha, max atom move = 5.2567287e-06 0.0062499507 Iterations, force evaluations = 5 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00010037 | 0.085938 | 1.7785 | 126.6 | 3.44 Bond | 3.767e-05 | 0.00065471 | 0.0097446 | 0.0 | 0.03 Kspace | 0.69014 | 2.3981 | 2.4868 | 24.2 | 95.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00089836 | 0.0036678 | 0.012863 | 5.4 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01338 | | | 0.53 Nlocal: 1754.67 ave 15403 max 2 min Histogram: 46 30 0 0 0 0 0 0 0 4 Nghost: 897.925 ave 10461 max 16 min Histogram: 76 0 0 0 0 0 0 0 0 4 Neighs: 1546.84 ave 5797 max 1 min Histogram: 32 4 1 23 13 3 0 1 2 1 Total # of neighbors = 123747 Ave neighs/atom = 0.88155214 Ave special neighs/atom = 1.1246812 Neighbor list builds = 0 Dangerous builds = 0 Finding SHAKE clusters ... 43934 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 17502 = # of frozen angles find clusters CPU = 0.005 seconds Balancing ... PPPMDisp initialization ... Coulomb G vector (1/distance)= 0.21642868 Coulomb grid = 200 200 200 Coulomb stencil order = 5 Coulomb estimated absolute RMS force accuracy = 0.0018134808 Coulomb estimated relative force accuracy = 0.00012593927 using single precision MKL FFT 3d grid and FFT values/proc = 136125 120000 Dispersion G vector (1/distance)= 0.27 Dispersion grid = 54 54 54 Dispersion stencil order = 5 Dispersion estimated absolute RMS force accuracy = 2.0082002e-05 Dispersion estimated relative force accuracy = 1.3946178e-06 using single precision MKL FFT 3d grid and FFT values/proc = 5776 2268 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.8092 ghost atom cutoff = 10.8092 binsize = 5.4046, bins = 149 149 149 4 neighbor lists, perpetual/occasional/extra = 4 0 0 (1) pair lj/cut, perpetual, skip from (4) attributes: half, newton on pair build: skip stencil: none bin: none (2) pair lj/cut, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (3) pair lj/long/tip4p/long, perpetual, skip from (4) attributes: half, newton on pair build: skip stencil: none bin: none (4) neighbor class addition, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard rebalancing time: 5.362 seconds iteration count = 25 group weights: G_H2O=500.0 G_N2=1.0 initial/final maximal load/proc = 6671065.0 442552.00 initial/final imbalance factor = 20.260729 1.3440772 x cuts: 0.0000000 0.47802734 0.49951172 0.52099609 1.0000000 y cuts: 0.0000000 0.47802734 0.49951172 0.52197266 1.0000000 z cuts: 0.0000000 0.4734375 0.4921875 0.5078125 0.5265625 1.0000000 Respa levels: 1 = bond angle dihedral improper pair-inner 2 = pair-outer kspace PPPMDisp initialization ... Coulomb G vector (1/distance)= 0.21642868 Coulomb grid = 200 200 200 Coulomb stencil order = 5 Coulomb estimated absolute RMS force accuracy = 0.0018134808 Coulomb estimated relative force accuracy = 0.00012593927 using single precision MKL FFT 3d grid and FFT values/proc = 1020100 875520 Dispersion G vector (1/distance)= 0.27 Dispersion grid = 54 54 54 Dispersion stencil order = 5 Dispersion estimated absolute RMS force accuracy = 2.0082002e-05 Dispersion estimated relative force accuracy = 1.3946178e-06 using single precision MKL FFT 3d grid and FFT values/proc = 29791 17576 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.8092 ghost atom cutoff = 10.8092 binsize = 5.4046, bins = 149 149 149 4 neighbor lists, perpetual/occasional/extra = 4 0 0 (1) pair lj/cut, perpetual, skip from (4) attributes: half, newton on, respa outer/inner pair build: skip/half/respa stencil: none bin: none (2) pair lj/cut, perpetual, skip from (4) attributes: half, newton on, respa outer/inner pair build: skip/half/respa stencil: none bin: none (3) pair lj/long/tip4p/long, perpetual, skip from (4) attributes: half, newton on, respa outer/inner pair build: skip/half/respa stencil: none bin: none (4) neighbor class addition, perpetual attributes: half, newton on, respa outer/inner pair build: half/respa/bin/newton stencil: half/bin/3d/newton bin: standard Setting up r-RESPA run ... Unit style : metal Current step : 5 Time steps : 1:0.001 2:0.004 r-RESPA fixes : Per MPI rank memory allocation (min/avg/max) = 20.84 | 29.42 | 82.43 Mbytes Step Temp Density PotEng 5 300 0.0050141924 55458.995 10 661.13233 0.0050141924 48686.692 20 548.26635 0.0050141924 48094.937 30 502.4888 0.0050141924 47231.683 40 460.92273 0.0050141924 46714.926 50 427.69253 0.0050141924 46333.95 60 402.9266 0.0050141924 46020.336 70 383.09919 0.0050141924 45766.489 80 368.84778 0.0050141924 45540.067 90 358.07236 0.0050141924 45320.815 100 349.62693 0.0050141924 45129.838 110 342.75826 0.0050141924 44959.496 120 336.92066 0.0050141924 44823.064 130 332.27609 0.0050141924 44684.992 140 328.81001 0.0050141924 44563.215 150 324.77409 0.0050141924 44457.713 160 322.77906 0.0050141924 44349.446 170 320.04193 0.0050141924 44275.36 180 317.77112 0.0050141924 44193.795 190 316.61418 0.0050141924 44115.305 200 314.55096 0.0050141924 44053.865 210 313.90167 0.0050141924 43975.337 220 312.6653 0.0050141924 43925.898 230 311.35209 0.0050141924 43871.51 240 310.93133 0.0050141924 43819.898 250 309.54253 0.0050141924 43773.825 255 309.38482 0.0050141924 43756.728 Loop time of 12.1307 on 80 procs for 250 steps with 140374 atoms Performance: 7.122 ns/day, 3.370 hours/ns, 20.609 timesteps/s 97.5% CPU use with 80 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1672 | 2.5369 | 3.6645 | 34.6 | 20.91 Bond | 0.00033975 | 0.0004119 | 0.00052094 | 0.0 | 0.00 Kspace | 6.2106 | 6.6614 | 7.6476 | 12.5 | 54.91 Neigh | 0.7822 | 0.7925 | 0.79734 | 0.3 | 6.53 Comm | 0.6807 | 1.4151 | 2.2375 | 30.8 | 11.67 Output | 0.02923 | 0.029535 | 0.029704 | 0.1 | 0.24 Modify | 0.31716 | 0.64881 | 1.3374 | 40.8 | 5.35 Other | | 0.04594 | | | 0.38 Nlocal: 1754.67 ave 9350 max 373 min Histogram: 50 22 0 0 0 0 0 0 0 8 Nghost: 4463.89 ave 4900 max 3580 min Histogram: 4 3 1 1 3 11 16 11 19 11 Neighs: 1521.55 ave 11848 max 0 min Histogram: 70 2 0 0 0 0 0 0 0 8 Total # of neighbors = 121724 Ave neighs/atom = 0.86714064 Ave special neighs/atom = 1.1246812 Neighbor list builds = 124 Dangerous builds = 1 Total wall time: 0:00:31 TACC: Shutdown complete. Exiting.