TACC: Starting up job 9398952 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 (100.00000 100.00000 100.00000) 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 = 0.009 seconds 52506 atoms in group G_H2O 0 atoms in group G_N2 PPPMDisp initialization ... Coulomb G vector (1/distance)= 0.31338171 Coulomb grid = 72 72 72 Coulomb stencil order = 5 Coulomb estimated absolute RMS force accuracy = 0.0016425886 Coulomb estimated relative force accuracy = 0.00011407146 using single precision MKL FFT 3d grid and FFT values/proc = 13125 5184 Dispersion G vector (1/distance)= 0.27 Dispersion grid = 16 16 16 Dispersion stencil order = 5 Dispersion estimated absolute RMS force accuracy = 0.00038636043 Dispersion estimated relative force accuracy = 2.6831247e-05 using single precision MKL FFT 3d grid and FFT values/proc = 729 64 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 = 19 19 19 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) = 10.76 | 12.83 | 16.71 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 55126.47 4331.2387 59457.708 -10276976 13 0 55131.155 0.056550429 55131.212 26564.98 Loop time of 1.75139 on 80 procs for 13 steps with 52506 atoms 99.4% CPU use with 80 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 59457.70847255 55131.2341823605 55131.2119229724 Force two-norm initial, final = 266348.87 902.93045 Force max component initial, final = 1642.4318 8.1873799 Final line search alpha, max atom move = 5.9876477e-05 0.00049023146 Iterations, force evaluations = 13 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.656e-05 | 0.46042 | 1.4503 | 68.5 | 26.29 Bond | 1.4305e-05 | 0.0017069 | 0.0051186 | 3.7 | 0.10 Kspace | 0.26943 | 1.2662 | 1.7319 | 41.6 | 72.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044055 | 0.013955 | 0.019593 | 3.2 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00909 | | | 0.52 Nlocal: 656.325 ave 1834 max 0 min Histogram: 32 4 0 0 24 0 8 0 1 11 Nghost: 4097.57 ave 10531 max 489 min Histogram: 8 24 4 9 15 8 0 0 8 4 Neighs: 0.00000 ave 0 max 0 min Histogram: 80 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0.0000000 Ave special neighs/atom = 1.3333333 Neighbor list builds = 0 Dangerous builds = 0 Finding SHAKE clusters ... 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 17502 = # of frozen angles find clusters CPU = 0.003 seconds Balancing ... PPPMDisp initialization ... Coulomb G vector (1/distance)= 0.31338171 Coulomb grid = 72 72 72 Coulomb stencil order = 5 Coulomb estimated absolute RMS force accuracy = 0.0016425885 Coulomb estimated relative force accuracy = 0.00011407146 using single precision MKL FFT 3d grid and FFT values/proc = 13125 5184 Dispersion G vector (1/distance)= 0.27 Dispersion grid = 16 16 16 Dispersion stencil order = 5 Dispersion estimated absolute RMS force accuracy = 0.00038636043 Dispersion estimated relative force accuracy = 2.6831247e-05 using single precision MKL FFT 3d grid and FFT values/proc = 729 64 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 = 19 19 19 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: 0.361 seconds iteration count = 18 initial/final maximal load/proc = 1834.0000 861.00000 initial/final imbalance factor = 2.7943473 1.3118501 x cuts: 0.0000000 0.34570312 0.49804688 0.65429688 1.0000000 y cuts: 0.0000000 0.34179688 0.49804688 0.65429688 1.0000000 z cuts: 0.0000000 0.3125 0.4375 0.5625 0.6875 1.0000000 Respa levels: 1 = bond angle dihedral improper pair-inner 2 = pair-outer kspace PPPMDisp initialization ... Coulomb G vector (1/distance)= 0.31338171 Coulomb grid = 72 72 72 Coulomb stencil order = 5 Coulomb estimated absolute RMS force accuracy = 0.0016425886 Coulomb estimated relative force accuracy = 0.00011407146 using single precision MKL FFT 3d grid and FFT values/proc = 29696 14375 Dispersion G vector (1/distance)= 0.27 Dispersion grid = 16 16 16 Dispersion stencil order = 5 Dispersion estimated absolute RMS force accuracy = 0.00038636043 Dispersion estimated relative force accuracy = 2.6831247e-05 using single precision MKL FFT 3d grid and FFT values/proc = 1210 180 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 = 19 19 19 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 : 13 Time steps : 1:0.001 2:0.004 r-RESPA fixes : Per MPI rank memory allocation (min/avg/max) = 15.15 | 16.81 | 18.42 Mbytes Step Temp Density PotEng 13 300 0.52357362 55131.155 20 1489.5556 0.52357362 47877.903 30 1163.4499 0.52357362 47502.567 40 992.58098 0.52357362 46829.865 50 852.37934 0.52357362 46306.45 60 750.10108 0.52357362 45838.966 70 665.57747 0.52357362 45467.057 80 600.71943 0.52357362 45144.904 90 546.39495 0.52357362 44884.247 100 506.12247 0.52357362 44648.116 110 476.91824 0.52357362 44424.838 120 446.48484 0.52357362 44267.159 130 426.73475 0.52357362 44102.896 140 408.32677 0.52357362 43967.449 150 391.65949 0.52357362 43857.381 160 380.90795 0.52357362 43745.361 170 368.31984 0.52357362 43663.441 180 361.08189 0.52357362 43578.026 190 349.21888 0.52357362 43529.729 200 342.30356 0.52357362 43473.297 210 337.16612 0.52357362 43423.706 220 332.03539 0.52357362 43382.119 230 329.79892 0.52357362 43335.192 240 326.27354 0.52357362 43300.079 250 320.19465 0.52357362 43283.425 260 318.92773 0.52357362 43253.78 263 317.51502 0.52357362 43248.663 Loop time of 5.89926 on 80 procs for 250 steps with 52506 atoms Performance: 14.646 ns/day, 1.639 hours/ns, 42.378 timesteps/s 99.3% CPU use with 80 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5217 | 3.2518 | 4.3569 | 37.2 | 55.12 Bond | 0.0002296 | 0.00035206 | 0.00048184 | 0.0 | 0.01 Kspace | 0.51063 | 0.85884 | 1.4021 | 22.2 | 14.56 Neigh | 0.54828 | 0.55065 | 0.55563 | 0.2 | 9.33 Comm | 0.24372 | 0.90265 | 2.0882 | 48.6 | 15.30 Output | 0.021271 | 0.02129 | 0.021692 | 0.0 | 0.36 Modify | 0.16847 | 0.30063 | 0.54951 | 18.9 | 5.10 Other | | 0.01309 | | | 0.22 Nlocal: 656.325 ave 839 max 327 min Histogram: 12 0 0 4 4 1 16 15 12 16 Nghost: 4961.44 ave 5998 max 3292 min Histogram: 8 0 0 0 24 0 16 3 20 9 Neighs: 0.00000 ave 0 max 0 min Histogram: 80 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0.0000000 Ave special neighs/atom = 1.3333333 Neighbor list builds = 71 Dangerous builds = 0 Total wall time: 0:00:08 TACC: Shutdown complete. Exiting.