# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.521391734480858*${_u_distance} variable latticeconst_converted equal 3.521391734480858*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52139173448086 Lattice spacing in x,y,z = 3.52139 3.52139 3.52139 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2139 35.2139 35.2139) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000363111 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_770142935022_000-files/b'library.NiTi_ko.meam' Ni Ti ./SM_770142935022_000-files/b'NiTi_ko.meam' Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43665.9608973572 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9608973572/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9608973572/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9608973572/(1*1*${_u_distance}) variable V0_metal equal 43665.9608973572/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43665.9608973572*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43665.9608973572 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17669.144 -17669.144 -17800 -17800 253.15 253.15 43665.961 43665.961 3200.9286 3200.9286 1000 -17559.481 -17559.481 -17687.017 -17687.017 246.7272 246.7272 43968.198 43968.198 -1633.7502 -1633.7502 Loop time of 96.5959 on 1 procs for 1000 steps with 4000 atoms Performance: 0.894 ns/day, 26.832 hours/ns, 10.352 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.959 | 95.959 | 95.959 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10889 | 0.10889 | 0.10889 | 0.0 | 0.11 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.46863 | 0.46863 | 0.46863 | 0.0 | 0.49 Other | | 0.05974 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156000 ave 156000 max 156000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17559.481 -17559.481 -17687.017 -17687.017 246.7272 246.7272 43968.198 43968.198 -1633.7502 -1633.7502 2000 -17550.878 -17550.878 -17683.844 -17683.844 257.23188 257.23188 43924.495 43924.495 487.77708 487.77708 Loop time of 99.3631 on 1 procs for 1000 steps with 4000 atoms Performance: 0.870 ns/day, 27.601 hours/ns, 10.064 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.792 | 98.792 | 98.792 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10689 | 0.10689 | 0.10689 | 0.0 | 0.11 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.41436 | 0.41436 | 0.41436 | 0.0 | 0.42 Other | | 0.04998 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156705 ave 156705 max 156705 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313410 ave 313410 max 313410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313410 Ave neighs/atom = 78.3525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17550.878 -17550.878 -17683.844 -17683.844 257.23188 257.23188 43924.495 43924.495 487.77708 487.77708 3000 -17556.307 -17556.307 -17687.644 -17687.644 254.07967 254.07967 43925.999 43925.999 224.96975 224.96975 Loop time of 95.8004 on 1 procs for 1000 steps with 4000 atoms Performance: 0.902 ns/day, 26.611 hours/ns, 10.438 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.933 | 94.933 | 94.933 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16927 | 0.16927 | 0.16927 | 0.0 | 0.18 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.63844 | 0.63844 | 0.63844 | 0.0 | 0.67 Other | | 0.05977 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156770 ave 156770 max 156770 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313540 ave 313540 max 313540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313540 Ave neighs/atom = 78.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17556.307 -17556.307 -17687.644 -17687.644 254.07967 254.07967 43925.999 43925.999 224.96975 224.96975 4000 -17558.169 -17558.169 -17688.643 -17688.643 252.41108 252.41108 43941.335 43941.335 -558.08868 -558.08868 Loop time of 97.4779 on 1 procs for 1000 steps with 4000 atoms Performance: 0.886 ns/day, 27.077 hours/ns, 10.259 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.025 | 97.025 | 97.025 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059691 | 0.059691 | 0.059691 | 0.0 | 0.06 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.33349 | 0.33349 | 0.33349 | 0.0 | 0.34 Other | | 0.06005 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156720 ave 156720 max 156720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313440 ave 313440 max 313440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313440 Ave neighs/atom = 78.36 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17558.169 -17558.169 -17688.643 -17688.643 252.41108 252.41108 43941.335 43941.335 -558.08868 -558.08868 5000 -17552.944 -17552.944 -17684.103 -17684.103 253.73579 253.73579 43901.453 43901.453 1411.92 1411.92 Loop time of 96.4128 on 1 procs for 1000 steps with 4000 atoms Performance: 0.896 ns/day, 26.781 hours/ns, 10.372 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.834 | 95.834 | 95.834 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099477 | 0.099477 | 0.099477 | 0.0 | 0.10 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.45961 | 0.45961 | 0.45961 | 0.0 | 0.48 Other | | 0.02002 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156697 ave 156697 max 156697 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313394 ave 313394 max 313394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313394 Ave neighs/atom = 78.3485 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 256.466917943639, Press = -493.324523916912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17552.944 -17552.944 -17684.103 -17684.103 253.73579 253.73579 43901.453 43901.453 1411.92 1411.92 6000 -17554.901 -17554.901 -17686.28 -17686.28 254.16224 254.16224 44002.331 44002.331 -2989.9208 -2989.9208 Loop time of 96.011 on 1 procs for 1000 steps with 4000 atoms Performance: 0.900 ns/day, 26.670 hours/ns, 10.415 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.386 | 95.386 | 95.386 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079623 | 0.079623 | 0.079623 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46468 | 0.46468 | 0.46468 | 0.0 | 0.48 Other | | 0.08023 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156810 ave 156810 max 156810 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313620 ave 313620 max 313620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313620 Ave neighs/atom = 78.405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.031522786291, Press = -38.4440422578126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17554.901 -17554.901 -17686.28 -17686.28 254.16224 254.16224 44002.331 44002.331 -2989.9208 -2989.9208 7000 -17558.173 -17558.173 -17688.454 -17688.454 252.03891 252.03891 43891.021 43891.021 1622.5654 1622.5654 Loop time of 96.2677 on 1 procs for 1000 steps with 4000 atoms Performance: 0.897 ns/day, 26.741 hours/ns, 10.388 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.625 | 95.625 | 95.625 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13939 | 0.13939 | 0.13939 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4839 | 0.4839 | 0.4839 | 0.0 | 0.50 Other | | 0.01984 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156702 ave 156702 max 156702 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313404 ave 313404 max 313404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313404 Ave neighs/atom = 78.351 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.982057639989, Press = 2.74362559382326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17558.173 -17558.173 -17688.454 -17688.454 252.03891 252.03891 43891.021 43891.021 1622.5654 1622.5654 8000 -17556.316 -17556.316 -17686.165 -17686.165 251.20277 251.20277 43929.827 43929.827 114.44772 114.44772 Loop time of 95.1379 on 1 procs for 1000 steps with 4000 atoms Performance: 0.908 ns/day, 26.427 hours/ns, 10.511 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.677 | 94.677 | 94.677 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13976 | 0.13976 | 0.13976 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28096 | 0.28096 | 0.28096 | 0.0 | 0.30 Other | | 0.04008 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156784 ave 156784 max 156784 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313568 ave 313568 max 313568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313568 Ave neighs/atom = 78.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.921280276657, Press = -18.5943762955465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17556.316 -17556.316 -17686.165 -17686.165 251.20277 251.20277 43929.827 43929.827 114.44772 114.44772 9000 -17552.656 -17552.656 -17685.981 -17685.981 257.92607 257.92607 43951.611 43951.611 -697.7698 -697.7698 Loop time of 93.9089 on 1 procs for 1000 steps with 4000 atoms Performance: 0.920 ns/day, 26.086 hours/ns, 10.649 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.285 | 93.285 | 93.285 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11986 | 0.11986 | 0.11986 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42371 | 0.42371 | 0.42371 | 0.0 | 0.45 Other | | 0.08002 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156732 ave 156732 max 156732 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313464 ave 313464 max 313464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313464 Ave neighs/atom = 78.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.863981553971, Press = -3.62753067213713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17552.656 -17552.656 -17685.981 -17685.981 257.92607 257.92607 43951.611 43951.611 -697.7698 -697.7698 10000 -17556.713 -17556.713 -17689.492 -17689.492 256.87127 256.87127 43896.035 43896.035 1303.3136 1303.3136 Loop time of 92.8346 on 1 procs for 1000 steps with 4000 atoms Performance: 0.931 ns/day, 25.787 hours/ns, 10.772 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.412 | 92.412 | 92.412 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099267 | 0.099267 | 0.099267 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.304 | 0.304 | 0.304 | 0.0 | 0.33 Other | | 0.01976 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156751 ave 156751 max 156751 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313502 ave 313502 max 313502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313502 Ave neighs/atom = 78.3755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.101680722417, Press = -9.24078054082531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17556.713 -17556.713 -17689.492 -17689.492 256.87127 256.87127 43896.035 43896.035 1303.3136 1303.3136 11000 -17558.849 -17558.849 -17686.472 -17686.472 246.89527 246.89527 43987.14 43987.14 -2307.5454 -2307.5454 Loop time of 91.9495 on 1 procs for 1000 steps with 4000 atoms Performance: 0.940 ns/day, 25.542 hours/ns, 10.876 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.385 | 91.385 | 91.385 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099853 | 0.099853 | 0.099853 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40495 | 0.40495 | 0.40495 | 0.0 | 0.44 Other | | 0.06005 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156763 ave 156763 max 156763 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313526 ave 313526 max 313526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313526 Ave neighs/atom = 78.3815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.186351053416, Press = -8.4782679822346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17558.849 -17558.849 -17686.472 -17686.472 246.89527 246.89527 43987.14 43987.14 -2307.5454 -2307.5454 12000 -17556.253 -17556.253 -17685.857 -17685.857 250.72756 250.72756 43869.92 43869.92 2627.1062 2627.1062 Loop time of 86.1711 on 1 procs for 1000 steps with 4000 atoms Performance: 1.003 ns/day, 23.936 hours/ns, 11.605 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.692 | 85.692 | 85.692 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059408 | 0.059408 | 0.059408 | 0.0 | 0.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39975 | 0.39975 | 0.39975 | 0.0 | 0.46 Other | | 0.01993 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156719 ave 156719 max 156719 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313438 ave 313438 max 313438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313438 Ave neighs/atom = 78.3595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.250525064034, Press = 5.62730668077383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17556.253 -17556.253 -17685.857 -17685.857 250.72756 250.72756 43869.92 43869.92 2627.1062 2627.1062 13000 -17553.577 -17553.577 -17684.039 -17684.039 252.38775 252.38775 43937.967 43937.967 -92.826351 -92.826351 Loop time of 86.63 on 1 procs for 1000 steps with 4000 atoms Performance: 0.997 ns/day, 24.064 hours/ns, 11.543 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.206 | 86.206 | 86.206 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11966 | 0.11966 | 0.11966 | 0.0 | 0.14 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.28488 | 0.28488 | 0.28488 | 0.0 | 0.33 Other | | 0.01988 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156817 ave 156817 max 156817 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313634 ave 313634 max 313634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313634 Ave neighs/atom = 78.4085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.346744446437, Press = -7.62507440821912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17553.577 -17553.577 -17684.039 -17684.039 252.38775 252.38775 43937.967 43937.967 -92.826351 -92.826351 14000 -17558.785 -17558.785 -17687.331 -17687.331 248.68158 248.68158 43942.753 43942.753 -583.38525 -583.38525 Loop time of 87.4371 on 1 procs for 1000 steps with 4000 atoms Performance: 0.988 ns/day, 24.288 hours/ns, 11.437 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.955 | 86.955 | 86.955 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10947 | 0.10947 | 0.10947 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33321 | 0.33321 | 0.33321 | 0.0 | 0.38 Other | | 0.03978 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156778 ave 156778 max 156778 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313556 ave 313556 max 313556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313556 Ave neighs/atom = 78.389 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.423718619959, Press = -1.39200515002722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17558.785 -17558.785 -17687.331 -17687.331 248.68158 248.68158 43942.753 43942.753 -583.38525 -583.38525 15000 -17556.176 -17556.176 -17687.144 -17687.144 253.36657 253.36657 43899.545 43899.545 1265.5396 1265.5396 Loop time of 87.6475 on 1 procs for 1000 steps with 4000 atoms Performance: 0.986 ns/day, 24.347 hours/ns, 11.409 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.164 | 87.164 | 87.164 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15975 | 0.15975 | 0.15975 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26381 | 0.26381 | 0.26381 | 0.0 | 0.30 Other | | 0.05982 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156755 ave 156755 max 156755 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313510 ave 313510 max 313510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313510 Ave neighs/atom = 78.3775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.48895882956, Press = -3.43929562388183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17556.176 -17556.176 -17687.144 -17687.144 253.36657 253.36657 43899.545 43899.545 1265.5396 1265.5396 16000 -17553.516 -17553.516 -17686.359 -17686.359 256.99313 256.99313 43980.031 43980.031 -1934.2812 -1934.2812 Loop time of 86.6355 on 1 procs for 1000 steps with 4000 atoms Performance: 0.997 ns/day, 24.065 hours/ns, 11.543 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.152 | 86.152 | 86.152 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079679 | 0.079679 | 0.079679 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34411 | 0.34411 | 0.34411 | 0.0 | 0.40 Other | | 0.06015 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156775 ave 156775 max 156775 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313550 ave 313550 max 313550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313550 Ave neighs/atom = 78.3875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.538390581177, Press = -5.2850436316787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17553.516 -17553.516 -17686.359 -17686.359 256.99313 256.99313 43980.031 43980.031 -1934.2812 -1934.2812 17000 -17554.865 -17554.865 -17687.532 -17687.532 256.65348 256.65348 43896.26 43896.26 1502.2696 1502.2696 Loop time of 88.3756 on 1 procs for 1000 steps with 4000 atoms Performance: 0.978 ns/day, 24.549 hours/ns, 11.315 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.82 | 87.82 | 87.82 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12011 | 0.12011 | 0.12011 | 0.0 | 0.14 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.3755 | 0.3755 | 0.3755 | 0.0 | 0.42 Other | | 0.06029 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156755 ave 156755 max 156755 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313510 ave 313510 max 313510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313510 Ave neighs/atom = 78.3775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.496536414559, Press = 4.03527130218423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17554.865 -17554.865 -17687.532 -17687.532 256.65348 256.65348 43896.26 43896.26 1502.2696 1502.2696 18000 -17556.419 -17556.419 -17688.5 -17688.5 255.51883 255.51883 43928.292 43928.292 69.40409 69.40409 Loop time of 90.0846 on 1 procs for 1000 steps with 4000 atoms Performance: 0.959 ns/day, 25.023 hours/ns, 11.101 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.562 | 89.562 | 89.562 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079404 | 0.079404 | 0.079404 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40364 | 0.40364 | 0.40364 | 0.0 | 0.45 Other | | 0.03972 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156800 ave 156800 max 156800 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313600 ave 313600 max 313600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313600 Ave neighs/atom = 78.4 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.605958642574, Press = -4.66879281444635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17556.419 -17556.419 -17688.5 -17688.5 255.51883 255.51883 43928.292 43928.292 69.40409 69.40409 19000 -17556.961 -17556.961 -17688.239 -17688.239 253.96592 253.96592 43949.087 43949.087 -778.9013 -778.9013 Loop time of 89.0561 on 1 procs for 1000 steps with 4000 atoms Performance: 0.970 ns/day, 24.738 hours/ns, 11.229 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.571 | 88.571 | 88.571 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099606 | 0.099606 | 0.099606 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36531 | 0.36531 | 0.36531 | 0.0 | 0.41 Other | | 0.02004 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156759 ave 156759 max 156759 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313518 ave 313518 max 313518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313518 Ave neighs/atom = 78.3795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.649962691625, Press = -0.64166521985998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17556.961 -17556.961 -17688.239 -17688.239 253.96592 253.96592 43949.087 43949.087 -778.9013 -778.9013 20000 -17553.857 -17553.857 -17685.378 -17685.378 254.43649 254.43649 43904.273 43904.273 1270.9002 1270.9002 Loop time of 87.5335 on 1 procs for 1000 steps with 4000 atoms Performance: 0.987 ns/day, 24.315 hours/ns, 11.424 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.888 | 86.888 | 86.888 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11967 | 0.11967 | 0.11967 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48544 | 0.48544 | 0.48544 | 0.0 | 0.55 Other | | 0.04018 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156704 ave 156704 max 156704 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313408 ave 313408 max 313408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313408 Ave neighs/atom = 78.352 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.53042082498, Press = -2.32117519713514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17553.857 -17553.857 -17685.378 -17685.378 254.43649 254.43649 43904.273 43904.273 1270.9002 1270.9002 21000 -17552.937 -17552.937 -17683.736 -17683.736 253.03932 253.03932 43974.135 43974.135 -1544.9488 -1544.9488 Loop time of 86.4299 on 1 procs for 1000 steps with 4000 atoms Performance: 1.000 ns/day, 24.008 hours/ns, 11.570 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.856 | 85.856 | 85.856 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039235 | 0.039235 | 0.039235 | 0.0 | 0.05 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.49436 | 0.49436 | 0.49436 | 0.0 | 0.57 Other | | 0.03984 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156814 ave 156814 max 156814 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313628 ave 313628 max 313628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313628 Ave neighs/atom = 78.407 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.496286997824, Press = -2.69891059132621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17552.937 -17552.937 -17683.736 -17683.736 253.03932 253.03932 43974.135 43974.135 -1544.9488 -1544.9488 22000 -17557.241 -17557.241 -17687.833 -17687.833 252.64002 252.64002 43874.463 43874.463 2360.3249 2360.3249 Loop time of 87.2898 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.247 hours/ns, 11.456 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.836 | 86.836 | 86.836 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079935 | 0.079935 | 0.079935 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29368 | 0.29368 | 0.29368 | 0.0 | 0.34 Other | | 0.07984 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156733 ave 156733 max 156733 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313466 ave 313466 max 313466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313466 Ave neighs/atom = 78.3665 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.567359142505, Press = 2.17065492005747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17557.241 -17557.241 -17687.833 -17687.833 252.64002 252.64002 43874.463 43874.463 2360.3249 2360.3249 23000 -17555.973 -17555.973 -17685.596 -17685.596 250.76495 250.76495 43942.396 43942.396 -459.63511 -459.63511 Loop time of 87.3907 on 1 procs for 1000 steps with 4000 atoms Performance: 0.989 ns/day, 24.275 hours/ns, 11.443 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.825 | 86.825 | 86.825 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099981 | 0.099981 | 0.099981 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42573 | 0.42573 | 0.42573 | 0.0 | 0.49 Other | | 0.03992 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156826 ave 156826 max 156826 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313652 ave 313652 max 313652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313652 Ave neighs/atom = 78.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.552550653357, Press = -4.29125556348026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17555.973 -17555.973 -17685.596 -17685.596 250.76495 250.76495 43942.396 43942.396 -459.63511 -459.63511 24000 -17556.465 -17556.465 -17688.821 -17688.821 256.0515 256.0515 43941.177 43941.177 -533.56341 -533.56341 Loop time of 86.4892 on 1 procs for 1000 steps with 4000 atoms Performance: 0.999 ns/day, 24.025 hours/ns, 11.562 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.895 | 85.895 | 85.895 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12938 | 0.12938 | 0.12938 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34434 | 0.34434 | 0.34434 | 0.0 | 0.40 Other | | 0.1201 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156739 ave 156739 max 156739 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313478 ave 313478 max 313478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313478 Ave neighs/atom = 78.3695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.539074088171, Press = -0.273647878938549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17556.465 -17556.465 -17688.821 -17688.821 256.0515 256.0515 43941.177 43941.177 -533.56341 -533.56341 25000 -17552.897 -17552.897 -17683.84 -17683.84 253.31735 253.31735 43917.766 43917.766 747.03273 747.03273 Loop time of 88.151 on 1 procs for 1000 steps with 4000 atoms Performance: 0.980 ns/day, 24.486 hours/ns, 11.344 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.458 | 87.458 | 87.458 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14 | 0.14 | 0.14 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49317 | 0.49317 | 0.49317 | 0.0 | 0.56 Other | | 0.05997 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156772 ave 156772 max 156772 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313544 ave 313544 max 313544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313544 Ave neighs/atom = 78.386 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.523496433796, Press = -1.76498305490789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17552.897 -17552.897 -17683.84 -17683.84 253.31735 253.31735 43917.766 43917.766 747.03273 747.03273 26000 -17557.411 -17557.411 -17686.635 -17686.635 249.99158 249.99158 43956.647 43956.647 -1031.2799 -1031.2799 Loop time of 90.6801 on 1 procs for 1000 steps with 4000 atoms Performance: 0.953 ns/day, 25.189 hours/ns, 11.028 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.336 | 90.336 | 90.336 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079699 | 0.079699 | 0.079699 | 0.0 | 0.09 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.22416 | 0.22416 | 0.22416 | 0.0 | 0.25 Other | | 0.0399 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156813 ave 156813 max 156813 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313626 ave 313626 max 313626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313626 Ave neighs/atom = 78.4065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.568891046493, Press = -1.41793230162944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17557.411 -17557.411 -17686.635 -17686.635 249.99158 249.99158 43956.647 43956.647 -1031.2799 -1031.2799 27000 -17560.419 -17560.419 -17687.817 -17687.817 246.46021 246.46021 43881.661 43881.661 1956.5862 1956.5862 Loop time of 89.3914 on 1 procs for 1000 steps with 4000 atoms Performance: 0.967 ns/day, 24.831 hours/ns, 11.187 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.8 | 88.8 | 88.8 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099471 | 0.099471 | 0.099471 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43225 | 0.43225 | 0.43225 | 0.0 | 0.48 Other | | 0.05996 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156740 ave 156740 max 156740 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313480 ave 313480 max 313480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313480 Ave neighs/atom = 78.37 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.540491382169, Press = 0.0786757697737489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17560.419 -17560.419 -17687.817 -17687.817 246.46021 246.46021 43881.661 43881.661 1956.5862 1956.5862 28000 -17555.224 -17555.224 -17686.568 -17686.568 254.09277 254.09277 43952.596 43952.596 -834.08878 -834.08878 Loop time of 88.0253 on 1 procs for 1000 steps with 4000 atoms Performance: 0.982 ns/day, 24.451 hours/ns, 11.360 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.541 | 87.541 | 87.541 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059355 | 0.059355 | 0.059355 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40548 | 0.40548 | 0.40548 | 0.0 | 0.46 Other | | 0.01996 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156852 ave 156852 max 156852 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313704 ave 313704 max 313704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313704 Ave neighs/atom = 78.426 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.464540946741, Press = -3.46310791163599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17555.224 -17555.224 -17686.568 -17686.568 254.09277 254.09277 43952.596 43952.596 -834.08878 -834.08878 29000 -17556.61 -17556.61 -17687.435 -17687.435 253.08929 253.08929 43941.338 43941.338 -467.05749 -467.05749 Loop time of 87.1632 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.212 hours/ns, 11.473 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.655 | 86.655 | 86.655 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099339 | 0.099339 | 0.099339 | 0.0 | 0.11 Output | 0.001163 | 0.001163 | 0.001163 | 0.0 | 0.00 Modify | 0.32835 | 0.32835 | 0.32835 | 0.0 | 0.38 Other | | 0.07981 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156727 ave 156727 max 156727 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313454 ave 313454 max 313454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313454 Ave neighs/atom = 78.3635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.375571088948, Press = 0.650789387241677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17556.61 -17556.61 -17687.435 -17687.435 253.08929 253.08929 43941.338 43941.338 -467.05749 -467.05749 30000 -17557.799 -17557.799 -17687.733 -17687.733 251.36584 251.36584 43897.276 43897.276 1330.2453 1330.2453 Loop time of 85.9315 on 1 procs for 1000 steps with 4000 atoms Performance: 1.005 ns/day, 23.870 hours/ns, 11.637 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.428 | 85.428 | 85.428 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079134 | 0.079134 | 0.079134 | 0.0 | 0.09 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.36412 | 0.36412 | 0.36412 | 0.0 | 0.42 Other | | 0.05983 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156732 ave 156732 max 156732 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313464 ave 313464 max 313464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313464 Ave neighs/atom = 78.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.355347584783, Press = -1.80825394613796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17557.799 -17557.799 -17687.733 -17687.733 251.36584 251.36584 43897.276 43897.276 1330.2453 1330.2453 31000 -17555.536 -17555.536 -17685.653 -17685.653 251.72083 251.72083 43963.308 43963.308 -1321.213 -1321.213 Loop time of 89.2657 on 1 procs for 1000 steps with 4000 atoms Performance: 0.968 ns/day, 24.796 hours/ns, 11.203 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.662 | 88.662 | 88.662 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11951 | 0.11951 | 0.11951 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46434 | 0.46434 | 0.46434 | 0.0 | 0.52 Other | | 0.0198 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156812 ave 156812 max 156812 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313624 ave 313624 max 313624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313624 Ave neighs/atom = 78.406 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.422095479207, Press = -1.03732631324849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17555.536 -17555.536 -17685.653 -17685.653 251.72083 251.72083 43963.308 43963.308 -1321.213 -1321.213 32000 -17553.697 -17553.697 -17685.512 -17685.512 255.00569 255.00569 43898.204 43898.204 1455.6583 1455.6583 Loop time of 87.4598 on 1 procs for 1000 steps with 4000 atoms Performance: 0.988 ns/day, 24.294 hours/ns, 11.434 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.876 | 86.876 | 86.876 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1194 | 0.1194 | 0.1194 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42406 | 0.42406 | 0.42406 | 0.0 | 0.48 Other | | 0.03989 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156784 ave 156784 max 156784 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313568 ave 313568 max 313568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313568 Ave neighs/atom = 78.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.418150536737, Press = -0.0368991001013057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17553.697 -17553.697 -17685.512 -17685.512 255.00569 255.00569 43898.204 43898.204 1455.6583 1455.6583 33000 -17557.377 -17557.377 -17687.837 -17687.837 252.38357 252.38357 43942.449 43942.449 -620.56658 -620.56658 Loop time of 90.5534 on 1 procs for 1000 steps with 4000 atoms Performance: 0.954 ns/day, 25.154 hours/ns, 11.043 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.029 | 90.029 | 90.029 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1598 | 0.1598 | 0.1598 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34449 | 0.34449 | 0.34449 | 0.0 | 0.38 Other | | 0.01996 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156845 ave 156845 max 156845 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313690 ave 313690 max 313690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313690 Ave neighs/atom = 78.4225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.366740554013, Press = -2.41193157237901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17557.377 -17557.377 -17687.837 -17687.837 252.38357 252.38357 43942.449 43942.449 -620.56658 -620.56658 34000 -17555.912 -17555.912 -17685.95 -17685.95 251.56722 251.56722 43942.778 43942.778 -491.80616 -491.80616 Loop time of 84.496 on 1 procs for 1000 steps with 4000 atoms Performance: 1.023 ns/day, 23.471 hours/ns, 11.835 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.107 | 84.107 | 84.107 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05987 | 0.05987 | 0.05987 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28935 | 0.28935 | 0.28935 | 0.0 | 0.34 Other | | 0.03993 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156737 ave 156737 max 156737 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313474 ave 313474 max 313474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313474 Ave neighs/atom = 78.3685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.370586489249, Press = 0.390841870590394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17555.912 -17555.912 -17685.95 -17685.95 251.56722 251.56722 43942.778 43942.778 -491.80616 -491.80616 35000 -17550.003 -17550.003 -17681.932 -17681.932 255.22627 255.22627 43904.736 43904.736 1406.7089 1406.7089 Loop time of 83.3555 on 1 procs for 1000 steps with 4000 atoms Performance: 1.037 ns/day, 23.154 hours/ns, 11.997 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.84 | 82.84 | 82.84 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099307 | 0.099307 | 0.099307 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37557 | 0.37557 | 0.37557 | 0.0 | 0.45 Other | | 0.04102 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156719 ave 156719 max 156719 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313438 ave 313438 max 313438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313438 Ave neighs/atom = 78.3595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.405452344539, Press = -1.50519718239689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17550.003 -17550.003 -17681.932 -17681.932 255.22627 255.22627 43904.736 43904.736 1406.7089 1406.7089 36000 -17554.16 -17554.16 -17687.117 -17687.117 257.21403 257.21403 43974.032 43974.032 -1762.4846 -1762.4846 Loop time of 80.9019 on 1 procs for 1000 steps with 4000 atoms Performance: 1.068 ns/day, 22.473 hours/ns, 12.361 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.434 | 80.434 | 80.434 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14316 | 0.14316 | 0.14316 | 0.0 | 0.18 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.27436 | 0.27436 | 0.27436 | 0.0 | 0.34 Other | | 0.04986 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156896 ave 156896 max 156896 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313792 ave 313792 max 313792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313792 Ave neighs/atom = 78.448 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.398851641189, Press = -1.16630674426926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17554.16 -17554.16 -17687.117 -17687.117 257.21403 257.21403 43974.032 43974.032 -1762.4846 -1762.4846 37000 -17558.667 -17558.667 -17686.688 -17686.688 247.66649 247.66649 43908.514 43908.514 921.32972 921.32972 Loop time of 81.3343 on 1 procs for 1000 steps with 4000 atoms Performance: 1.062 ns/day, 22.593 hours/ns, 12.295 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.848 | 80.848 | 80.848 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099444 | 0.099444 | 0.099444 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34745 | 0.34745 | 0.34745 | 0.0 | 0.43 Other | | 0.03981 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156720 ave 156720 max 156720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313440 ave 313440 max 313440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313440 Ave neighs/atom = 78.36 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.395580004413, Press = -0.0420632119145846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17558.667 -17558.667 -17686.688 -17686.688 247.66649 247.66649 43908.514 43908.514 921.32972 921.32972 38000 -17555.965 -17555.965 -17686.663 -17686.663 252.84367 252.84367 43932.907 43932.907 -56.999694 -56.999694 Loop time of 81.4766 on 1 procs for 1000 steps with 4000 atoms Performance: 1.060 ns/day, 22.632 hours/ns, 12.273 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.951 | 80.951 | 80.951 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059225 | 0.059225 | 0.059225 | 0.0 | 0.07 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44654 | 0.44654 | 0.44654 | 0.0 | 0.55 Other | | 0.01987 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156794 ave 156794 max 156794 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313588 ave 313588 max 313588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313588 Ave neighs/atom = 78.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.384403959682, Press = -1.58746722914757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17555.965 -17555.965 -17686.663 -17686.663 252.84367 252.84367 43932.907 43932.907 -56.999694 -56.999694 39000 -17554.579 -17554.579 -17686.313 -17686.313 254.84957 254.84957 43950.039 43950.039 -763.81943 -763.81943 Loop time of 79.308 on 1 procs for 1000 steps with 4000 atoms Performance: 1.089 ns/day, 22.030 hours/ns, 12.609 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.874 | 78.874 | 78.874 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099692 | 0.099692 | 0.099692 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26417 | 0.26417 | 0.26417 | 0.0 | 0.33 Other | | 0.06985 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156759 ave 156759 max 156759 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313518 ave 313518 max 313518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313518 Ave neighs/atom = 78.3795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.369121344395, Press = -0.279714912833058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17554.579 -17554.579 -17686.313 -17686.313 254.84957 254.84957 43950.039 43950.039 -763.81943 -763.81943 40000 -17557.882 -17557.882 -17688.151 -17688.151 252.01471 252.01471 43888.428 43888.428 1690.7314 1690.7314 Loop time of 75.5263 on 1 procs for 1000 steps with 4000 atoms Performance: 1.144 ns/day, 20.980 hours/ns, 13.240 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.082 | 75.082 | 75.082 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079863 | 0.079863 | 0.079863 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30464 | 0.30464 | 0.30464 | 0.0 | 0.40 Other | | 0.06017 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156729 ave 156729 max 156729 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313458 ave 313458 max 313458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313458 Ave neighs/atom = 78.3645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.365030317118, Press = -1.26900576786559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17557.882 -17557.882 -17688.151 -17688.151 252.01471 252.01471 43888.428 43888.428 1690.7314 1690.7314 41000 -17554.08 -17554.08 -17685.142 -17685.142 253.54938 253.54938 44009.544 44009.544 -3193.6894 -3193.6894 Loop time of 72.1748 on 1 procs for 1000 steps with 4000 atoms Performance: 1.197 ns/day, 20.049 hours/ns, 13.855 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.808 | 71.808 | 71.808 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039473 | 0.039473 | 0.039473 | 0.0 | 0.05 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.28742 | 0.28742 | 0.28742 | 0.0 | 0.40 Other | | 0.03957 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156773 ave 156773 max 156773 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313546 ave 313546 max 313546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313546 Ave neighs/atom = 78.3865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.352266669363, Press = -1.21404315949927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17554.08 -17554.08 -17685.142 -17685.142 253.54938 253.54938 44009.544 44009.544 -3193.6894 -3193.6894 42000 -17553.154 -17553.154 -17686.057 -17686.057 257.10886 257.10886 43902.54 43902.54 1199.6928 1199.6928 Loop time of 70.5737 on 1 procs for 1000 steps with 4000 atoms Performance: 1.224 ns/day, 19.604 hours/ns, 14.170 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.151 | 70.151 | 70.151 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099821 | 0.099821 | 0.099821 | 0.0 | 0.14 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.30329 | 0.30329 | 0.30329 | 0.0 | 0.43 Other | | 0.01995 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156741 ave 156741 max 156741 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313482 ave 313482 max 313482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313482 Ave neighs/atom = 78.3705 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 43932.1382841058 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0