# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.302538052201271*${_u_distance} variable latticeconst_converted equal 3.302538052201271*1 lattice bcc ${latticeconst_converted} lattice bcc 3.30253805220127 Lattice spacing in x,y,z = 3.30254 3.30254 3.30254 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.0254 33.0254 33.0254) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000319004 secs variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Ta__MO_568033730744_000 pair_coeff * * Ta mass 1 ${mass_converted} mass 1 180.9479 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 36019.9819546838 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36019.9819546838/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36019.9819546838/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36019.9819546838/(1*1*${_u_distance}) variable V0_metal equal 36019.9819546838/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36019.9819546838*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36019.9819546838 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16093.92 -16093.92 -16180.003 -16180.003 333.15 333.15 36019.982 36019.982 2552.6911 2552.6911 1000 -16006.713 -16006.713 -16090.999 -16090.999 326.19299 326.19299 36203.425 36203.425 -2463.5481 -2463.5481 Loop time of 10.8283 on 1 procs for 1000 steps with 2000 atoms Performance: 7.979 ns/day, 3.008 hours/ns, 92.351 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.585 | 10.585 | 10.585 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09238 | 0.09238 | 0.09238 | 0.0 | 0.85 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.13854 | 0.13854 | 0.13854 | 0.0 | 1.28 Other | | 0.012 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16006.713 -16006.713 -16090.999 -16090.999 326.19299 326.19299 36203.425 36203.425 -2463.5481 -2463.5481 2000 -16004.048 -16004.048 -16093.532 -16093.532 346.31064 346.31064 36188.026 36188.026 -1195.4167 -1195.4167 Loop time of 12.232 on 1 procs for 1000 steps with 2000 atoms Performance: 7.063 ns/day, 3.398 hours/ns, 81.753 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.903 | 11.903 | 11.903 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091877 | 0.091877 | 0.091877 | 0.0 | 0.75 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.20489 | 0.20489 | 0.20489 | 0.0 | 1.68 Other | | 0.03189 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273448 ave 273448 max 273448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273448 Ave neighs/atom = 136.724 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16004.048 -16004.048 -16093.532 -16093.532 346.31064 346.31064 36188.026 36188.026 -1195.4167 -1195.4167 3000 -16007.763 -16007.763 -16101.804 -16101.804 363.95021 363.95021 36240.983 36240.983 -4326.8278 -4326.8278 Loop time of 11.5922 on 1 procs for 1000 steps with 2000 atoms Performance: 7.453 ns/day, 3.220 hours/ns, 86.265 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.236 | 11.236 | 11.236 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099988 | 0.099988 | 0.099988 | 0.0 | 0.86 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22424 | 0.22424 | 0.22424 | 0.0 | 1.93 Other | | 0.03182 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273148 ave 273148 max 273148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273148 Ave neighs/atom = 136.574 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16007.763 -16007.763 -16101.804 -16101.804 363.95021 363.95021 36240.983 36240.983 -4326.8278 -4326.8278 4000 -16004.673 -16004.673 -16091.04 -16091.04 334.24951 334.24951 36132.87 36132.87 1736.548 1736.548 Loop time of 11.9911 on 1 procs for 1000 steps with 2000 atoms Performance: 7.205 ns/day, 3.331 hours/ns, 83.395 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.7 | 11.7 | 11.7 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071879 | 0.071879 | 0.071879 | 0.0 | 0.60 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.20723 | 0.20723 | 0.20723 | 0.0 | 1.73 Other | | 0.01179 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5410 ave 5410 max 5410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272808 ave 272808 max 272808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272808 Ave neighs/atom = 136.404 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16004.673 -16004.673 -16091.04 -16091.04 334.24951 334.24951 36132.87 36132.87 1736.548 1736.548 5000 -16009.054 -16009.054 -16092.68 -16092.68 323.64271 323.64271 36183.636 36183.636 -1361.9695 -1361.9695 Loop time of 12.7364 on 1 procs for 1000 steps with 2000 atoms Performance: 6.784 ns/day, 3.538 hours/ns, 78.515 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.397 | 12.397 | 12.397 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092243 | 0.092243 | 0.092243 | 0.0 | 0.72 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19565 | 0.19565 | 0.19565 | 0.0 | 1.54 Other | | 0.05195 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273464 ave 273464 max 273464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273464 Ave neighs/atom = 136.732 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.991401622315, Press = 348.703247583499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16009.054 -16009.054 -16092.68 -16092.68 323.64271 323.64271 36183.636 36183.636 -1361.9695 -1361.9695 6000 -16004.846 -16004.846 -16092.972 -16092.972 341.05888 341.05888 36111.002 36111.002 2529.6212 2529.6212 Loop time of 10.103 on 1 procs for 1000 steps with 2000 atoms Performance: 8.552 ns/day, 2.806 hours/ns, 98.980 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7414 | 9.7414 | 9.7414 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071911 | 0.071911 | 0.071911 | 0.0 | 0.71 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27785 | 0.27785 | 0.27785 | 0.0 | 2.75 Other | | 0.01187 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273288 ave 273288 max 273288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273288 Ave neighs/atom = 136.644 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.351276967395, Press = 1.55460935459469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16004.846 -16004.846 -16092.972 -16092.972 341.05888 341.05888 36111.002 36111.002 2529.6212 2529.6212 7000 -16004.459 -16004.459 -16092.584 -16092.584 341.05202 341.05202 36185.935 36185.935 -863.06606 -863.06606 Loop time of 11.797 on 1 procs for 1000 steps with 2000 atoms Performance: 7.324 ns/day, 3.277 hours/ns, 84.768 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.525 | 11.525 | 11.525 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051761 | 0.051761 | 0.051761 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20812 | 0.20812 | 0.20812 | 0.0 | 1.76 Other | | 0.01198 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273514 ave 273514 max 273514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273514 Ave neighs/atom = 136.757 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.656124533772, Press = 15.3497774937979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16004.459 -16004.459 -16092.584 -16092.584 341.05202 341.05202 36185.935 36185.935 -863.06606 -863.06606 8000 -16006.86 -16006.86 -16093.178 -16093.178 334.05708 334.05708 36131.63 36131.63 1566.7625 1566.7625 Loop time of 11.0337 on 1 procs for 1000 steps with 2000 atoms Performance: 7.831 ns/day, 3.065 hours/ns, 90.631 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.742 | 10.742 | 10.742 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051799 | 0.051799 | 0.051799 | 0.0 | 0.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18774 | 0.18774 | 0.18774 | 0.0 | 1.70 Other | | 0.05196 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273254 ave 273254 max 273254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273254 Ave neighs/atom = 136.627 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.612899917609, Press = 9.17959010935915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16006.86 -16006.86 -16093.178 -16093.178 334.05708 334.05708 36131.63 36131.63 1566.7625 1566.7625 9000 -16005.124 -16005.124 -16090.546 -16090.546 330.59234 330.59234 36203.508 36203.508 -1972.7839 -1972.7839 Loop time of 11.0151 on 1 procs for 1000 steps with 2000 atoms Performance: 7.844 ns/day, 3.060 hours/ns, 90.784 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.744 | 10.744 | 10.744 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071671 | 0.071671 | 0.071671 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16751 | 0.16751 | 0.16751 | 0.0 | 1.52 Other | | 0.03184 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273528 ave 273528 max 273528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273528 Ave neighs/atom = 136.764 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.158610077536, Press = 5.14329008471334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16005.124 -16005.124 -16090.546 -16090.546 330.59234 330.59234 36203.508 36203.508 -1972.7839 -1972.7839 10000 -16009.045 -16009.045 -16096.18 -16096.18 337.2202 337.2202 36117.368 36117.368 1973.4862 1973.4862 Loop time of 10.1507 on 1 procs for 1000 steps with 2000 atoms Performance: 8.512 ns/day, 2.820 hours/ns, 98.515 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9386 | 9.9386 | 9.9386 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051511 | 0.051511 | 0.051511 | 0.0 | 0.51 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14875 | 0.14875 | 0.14875 | 0.0 | 1.47 Other | | 0.0118 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5407 ave 5407 max 5407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273352 ave 273352 max 273352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273352 Ave neighs/atom = 136.676 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.944582467782, Press = 17.2971081246381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16009.045 -16009.045 -16096.18 -16096.18 337.2202 337.2202 36117.368 36117.368 1973.4862 1973.4862 11000 -16004.034 -16004.034 -16091.125 -16091.125 337.05143 337.05143 36213.948 36213.948 -2665.6551 -2665.6551 Loop time of 10.9941 on 1 procs for 1000 steps with 2000 atoms Performance: 7.859 ns/day, 3.054 hours/ns, 90.958 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.632 | 10.632 | 10.632 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052204 | 0.052204 | 0.052204 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27809 | 0.27809 | 0.27809 | 0.0 | 2.53 Other | | 0.0319 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273488 ave 273488 max 273488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273488 Ave neighs/atom = 136.744 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.886158913684, Press = -12.6815442065405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16004.034 -16004.034 -16091.125 -16091.125 337.05143 337.05143 36213.948 36213.948 -2665.6551 -2665.6551 12000 -16008.348 -16008.348 -16093.734 -16093.734 330.45439 330.45439 36201.699 36201.699 -2375.9892 -2375.9892 Loop time of 10.9854 on 1 procs for 1000 steps with 2000 atoms Performance: 7.865 ns/day, 3.052 hours/ns, 91.030 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.694 | 10.694 | 10.694 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091645 | 0.091645 | 0.091645 | 0.0 | 0.83 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18752 | 0.18752 | 0.18752 | 0.0 | 1.71 Other | | 0.01173 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5414 ave 5414 max 5414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273326 ave 273326 max 273326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273326 Ave neighs/atom = 136.663 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.752113307197, Press = 5.60350883776636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16008.348 -16008.348 -16093.734 -16093.734 330.45439 330.45439 36201.699 36201.699 -2375.9892 -2375.9892 13000 -16004.919 -16004.919 -16090.174 -16090.174 329.94742 329.94742 36164.559 36164.559 113.49105 113.49105 Loop time of 11.0084 on 1 procs for 1000 steps with 2000 atoms Performance: 7.849 ns/day, 3.058 hours/ns, 90.840 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.798 | 10.798 | 10.798 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051437 | 0.051437 | 0.051437 | 0.0 | 0.47 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14736 | 0.14736 | 0.14736 | 0.0 | 1.34 Other | | 0.01173 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424 ave 5424 max 5424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273226 ave 273226 max 273226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273226 Ave neighs/atom = 136.613 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.990720425603, Press = -0.420348609976034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16004.919 -16004.919 -16090.174 -16090.174 329.94742 329.94742 36164.559 36164.559 113.49105 113.49105 14000 -16006.815 -16006.815 -16096.769 -16096.769 348.13167 348.13167 36157.008 36157.008 351.96527 351.96527 Loop time of 11.0087 on 1 procs for 1000 steps with 2000 atoms Performance: 7.848 ns/day, 3.058 hours/ns, 90.837 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.687 | 10.687 | 10.687 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10133 | 0.10133 | 0.10133 | 0.0 | 0.92 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2086 | 0.2086 | 0.2086 | 0.0 | 1.89 Other | | 0.01182 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273536 ave 273536 max 273536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273536 Ave neighs/atom = 136.768 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.855996386215, Press = 5.22215383433981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16006.815 -16006.815 -16096.769 -16096.769 348.13167 348.13167 36157.008 36157.008 351.96527 351.96527 15000 -16006.587 -16006.587 -16093.968 -16093.968 338.17426 338.17426 36174.076 36174.076 -484.98033 -484.98033 Loop time of 10.9639 on 1 procs for 1000 steps with 2000 atoms Performance: 7.880 ns/day, 3.046 hours/ns, 91.209 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.604 | 10.604 | 10.604 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16124 | 0.16124 | 0.16124 | 0.0 | 1.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16737 | 0.16737 | 0.16737 | 0.0 | 1.53 Other | | 0.03171 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5402 ave 5402 max 5402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273186 ave 273186 max 273186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273186 Ave neighs/atom = 136.593 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.488764718164, Press = -2.00721976879922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16006.587 -16006.587 -16093.968 -16093.968 338.17426 338.17426 36174.076 36174.076 -484.98033 -484.98033 16000 -16004.463 -16004.463 -16093.098 -16093.098 343.02856 343.02856 36210.094 36210.094 -2457.6317 -2457.6317 Loop time of 11.0281 on 1 procs for 1000 steps with 2000 atoms Performance: 7.835 ns/day, 3.063 hours/ns, 90.678 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.768 | 10.768 | 10.768 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091414 | 0.091414 | 0.091414 | 0.0 | 0.83 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13723 | 0.13723 | 0.13723 | 0.0 | 1.24 Other | | 0.03178 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5411 ave 5411 max 5411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273334 ave 273334 max 273334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273334 Ave neighs/atom = 136.667 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.365348331006, Press = 5.58723666901856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16004.463 -16004.463 -16093.098 -16093.098 343.02856 343.02856 36210.094 36210.094 -2457.6317 -2457.6317 17000 -16006.485 -16006.485 -16093.262 -16093.262 335.83773 335.83773 36150.756 36150.756 951.29332 951.29332 Loop time of 9.54498 on 1 procs for 1000 steps with 2000 atoms Performance: 9.052 ns/day, 2.651 hours/ns, 104.767 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3728 | 9.3728 | 9.3728 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031526 | 0.031526 | 0.031526 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10873 | 0.10873 | 0.10873 | 0.0 | 1.14 Other | | 0.03194 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273150 ave 273150 max 273150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273150 Ave neighs/atom = 136.575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.305721700901, Press = 5.08416753469953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16006.485 -16006.485 -16093.262 -16093.262 335.83773 335.83773 36150.756 36150.756 951.29332 951.29332 18000 -16006.325 -16006.325 -16089.545 -16089.545 322.06945 322.06945 36184.367 36184.367 -867.92797 -867.92797 Loop time of 10.6702 on 1 procs for 1000 steps with 2000 atoms Performance: 8.097 ns/day, 2.964 hours/ns, 93.719 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.427 | 10.427 | 10.427 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062363 | 0.062363 | 0.062363 | 0.0 | 0.58 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16887 | 0.16887 | 0.16887 | 0.0 | 1.58 Other | | 0.01188 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5393 ave 5393 max 5393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273396 ave 273396 max 273396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273396 Ave neighs/atom = 136.698 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.196723023936, Press = 3.54530143801422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16006.325 -16006.325 -16089.545 -16089.545 322.06945 322.06945 36184.367 36184.367 -867.92797 -867.92797 19000 -16010.138 -16010.138 -16093.235 -16093.235 321.5947 321.5947 36166.634 36166.634 -459.19337 -459.19337 Loop time of 10.0868 on 1 procs for 1000 steps with 2000 atoms Performance: 8.566 ns/day, 2.802 hours/ns, 99.140 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8019 | 9.8019 | 9.8019 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071681 | 0.071681 | 0.071681 | 0.0 | 0.71 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20083 | 0.20083 | 0.20083 | 0.0 | 1.99 Other | | 0.01229 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5402 ave 5402 max 5402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273436 ave 273436 max 273436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273436 Ave neighs/atom = 136.718 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.025781035382, Press = 0.235005837145023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16010.138 -16010.138 -16093.235 -16093.235 321.5947 321.5947 36166.634 36166.634 -459.19337 -459.19337 20000 -16005.997 -16005.997 -16092.939 -16092.939 336.47613 336.47613 36125.656 36125.656 1839.205 1839.205 Loop time of 11.1106 on 1 procs for 1000 steps with 2000 atoms Performance: 7.776 ns/day, 3.086 hours/ns, 90.004 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.899 | 10.899 | 10.899 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071896 | 0.071896 | 0.071896 | 0.0 | 0.65 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12812 | 0.12812 | 0.12812 | 0.0 | 1.15 Other | | 0.01192 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5409 ave 5409 max 5409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273420 ave 273420 max 273420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273420 Ave neighs/atom = 136.71 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.950209484655, Press = 7.71562386337596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16005.997 -16005.997 -16092.939 -16092.939 336.47613 336.47613 36125.656 36125.656 1839.205 1839.205 21000 -16008.016 -16008.016 -16091.618 -16091.618 323.55041 323.55041 36209.281 36209.281 -2571.8211 -2571.8211 Loop time of 11.1094 on 1 procs for 1000 steps with 2000 atoms Performance: 7.777 ns/day, 3.086 hours/ns, 90.014 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.797 | 10.797 | 10.797 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092015 | 0.092015 | 0.092015 | 0.0 | 0.83 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16799 | 0.16799 | 0.16799 | 0.0 | 1.51 Other | | 0.05205 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273500 ave 273500 max 273500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273500 Ave neighs/atom = 136.75 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.968689993388, Press = -1.21948549945634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16008.016 -16008.016 -16091.618 -16091.618 323.55041 323.55041 36209.281 36209.281 -2571.8211 -2571.8211 22000 -16004.897 -16004.897 -16094.144 -16094.144 345.39551 345.39551 36150.794 36150.794 723.81266 723.81266 Loop time of 10.8434 on 1 procs for 1000 steps with 2000 atoms Performance: 7.968 ns/day, 3.012 hours/ns, 92.222 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.613 | 10.613 | 10.613 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031216 | 0.031216 | 0.031216 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1674 | 0.1674 | 0.1674 | 0.0 | 1.54 Other | | 0.03175 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412 ave 5412 max 5412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273266 ave 273266 max 273266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273266 Ave neighs/atom = 136.633 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.070680762869, Press = 2.73285516298668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16004.897 -16004.897 -16094.144 -16094.144 345.39551 345.39551 36150.794 36150.794 723.81266 723.81266 23000 -16013.852 -16013.852 -16095.691 -16095.691 316.72419 316.72419 36164.863 36164.863 -430.19373 -430.19373 Loop time of 10.3585 on 1 procs for 1000 steps with 2000 atoms Performance: 8.341 ns/day, 2.877 hours/ns, 96.540 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.108 | 10.108 | 10.108 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071319 | 0.071319 | 0.071319 | 0.0 | 0.69 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14762 | 0.14762 | 0.14762 | 0.0 | 1.43 Other | | 0.03185 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273300 ave 273300 max 273300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273300 Ave neighs/atom = 136.65 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.912517849505, Press = 1.34183297458487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16013.852 -16013.852 -16095.691 -16095.691 316.72419 316.72419 36164.863 36164.863 -430.19373 -430.19373 24000 -16007.815 -16007.815 -16092.17 -16092.17 326.46335 326.46335 36150.786 36150.786 625.29138 625.29138 Loop time of 10.647 on 1 procs for 1000 steps with 2000 atoms Performance: 8.115 ns/day, 2.957 hours/ns, 93.923 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.376 | 10.376 | 10.376 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051296 | 0.051296 | 0.051296 | 0.0 | 0.48 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20796 | 0.20796 | 0.20796 | 0.0 | 1.95 Other | | 0.01173 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416 ave 5416 max 5416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273300 ave 273300 max 273300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273300 Ave neighs/atom = 136.65 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.791097837486, Press = 3.48734023863883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16007.815 -16007.815 -16092.17 -16092.17 326.46335 326.46335 36150.786 36150.786 625.29138 625.29138 25000 -16006.408 -16006.408 -16091.958 -16091.958 331.0853 331.0853 36156.18 36156.18 484.14083 484.14083 Loop time of 10.9532 on 1 procs for 1000 steps with 2000 atoms Performance: 7.888 ns/day, 3.043 hours/ns, 91.298 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.748 | 10.748 | 10.748 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051533 | 0.051533 | 0.051533 | 0.0 | 0.47 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.14144 | 0.14144 | 0.14144 | 0.0 | 1.29 Other | | 0.01165 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5389 ave 5389 max 5389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273450 ave 273450 max 273450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273450 Ave neighs/atom = 136.725 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.82709579592, Press = -2.20788848570892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16006.408 -16006.408 -16091.958 -16091.958 331.0853 331.0853 36156.18 36156.18 484.14083 484.14083 26000 -16010.385 -16010.385 -16094.502 -16094.502 325.54172 325.54172 36184.594 36184.594 -1310.8526 -1310.8526 Loop time of 11.0533 on 1 procs for 1000 steps with 2000 atoms Performance: 7.817 ns/day, 3.070 hours/ns, 90.471 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.862 | 10.862 | 10.862 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0317 | 0.0317 | 0.0317 | 0.0 | 0.29 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14811 | 0.14811 | 0.14811 | 0.0 | 1.34 Other | | 0.01192 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273392 ave 273392 max 273392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273392 Ave neighs/atom = 136.696 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.708784360686, Press = 4.20984252762647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16010.385 -16010.385 -16094.502 -16094.502 325.54172 325.54172 36184.594 36184.594 -1310.8526 -1310.8526 27000 -16006.787 -16006.787 -16091.779 -16091.779 328.92841 328.92841 36138.085 36138.085 1210.1116 1210.1116 Loop time of 10.9608 on 1 procs for 1000 steps with 2000 atoms Performance: 7.883 ns/day, 3.045 hours/ns, 91.234 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.689 | 10.689 | 10.689 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051099 | 0.051099 | 0.051099 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20852 | 0.20852 | 0.20852 | 0.0 | 1.90 Other | | 0.01171 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5405 ave 5405 max 5405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273256 ave 273256 max 273256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273256 Ave neighs/atom = 136.628 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.650658987226, Press = -0.0629676679948071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16006.787 -16006.787 -16091.779 -16091.779 328.92841 328.92841 36138.085 36138.085 1210.1116 1210.1116 28000 -16003.353 -16003.353 -16091.85 -16091.85 342.4907 342.4907 36204.504 36204.504 -1616.2597 -1616.2597 Loop time of 10.6901 on 1 procs for 1000 steps with 2000 atoms Performance: 8.082 ns/day, 2.969 hours/ns, 93.545 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.377 | 10.377 | 10.377 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051545 | 0.051545 | 0.051545 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2501 | 0.2501 | 0.2501 | 0.0 | 2.34 Other | | 0.01167 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5409 ave 5409 max 5409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273534 ave 273534 max 273534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273534 Ave neighs/atom = 136.767 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.777597970064, Press = 1.42081881849097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16003.353 -16003.353 -16091.85 -16091.85 342.4907 342.4907 36204.504 36204.504 -1616.2597 -1616.2597 29000 -16007.257 -16007.257 -16091.727 -16091.727 326.90813 326.90813 36175.465 36175.465 -447.98325 -447.98325 Loop time of 9.12101 on 1 procs for 1000 steps with 2000 atoms Performance: 9.473 ns/day, 2.534 hours/ns, 109.637 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9281 | 8.9281 | 8.9281 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051296 | 0.051296 | 0.051296 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1298 | 0.1298 | 0.1298 | 0.0 | 1.42 Other | | 0.01174 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412 ave 5412 max 5412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273204 ave 273204 max 273204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273204 Ave neighs/atom = 136.602 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.757084705587, Press = 0.921268054289627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16007.257 -16007.257 -16091.727 -16091.727 326.90813 326.90813 36175.465 36175.465 -447.98325 -447.98325 30000 -16010.097 -16010.097 -16093.239 -16093.239 321.76808 321.76808 36100.482 36100.482 3380.7563 3380.7563 Loop time of 9.36093 on 1 procs for 1000 steps with 2000 atoms Performance: 9.230 ns/day, 2.600 hours/ns, 106.827 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1896 | 9.1896 | 9.1896 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051275 | 0.051275 | 0.051275 | 0.0 | 0.55 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.10832 | 0.10832 | 0.10832 | 0.0 | 1.16 Other | | 0.01175 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5406 ave 5406 max 5406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273366 ave 273366 max 273366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273366 Ave neighs/atom = 136.683 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.750290325192, Press = 1.3563434411155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16010.097 -16010.097 -16093.239 -16093.239 321.76808 321.76808 36100.482 36100.482 3380.7563 3380.7563 31000 -16005.674 -16005.674 -16089.877 -16089.877 325.87322 325.87322 36227.253 36227.253 -3081.1375 -3081.1375 Loop time of 8.22584 on 1 procs for 1000 steps with 2000 atoms Performance: 10.503 ns/day, 2.285 hours/ns, 121.568 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0143 | 8.0143 | 8.0143 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051134 | 0.051134 | 0.051134 | 0.0 | 0.62 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12866 | 0.12866 | 0.12866 | 0.0 | 1.56 Other | | 0.03173 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416 ave 5416 max 5416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273450 ave 273450 max 273450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273450 Ave neighs/atom = 136.725 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.625760262425, Press = 0.570025303642315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16005.674 -16005.674 -16089.877 -16089.877 325.87322 325.87322 36227.253 36227.253 -3081.1375 -3081.1375 32000 -16007.103 -16007.103 -16092.702 -16092.702 331.27889 331.27889 36170.547 36170.547 -342.83321 -342.83321 Loop time of 9.40907 on 1 procs for 1000 steps with 2000 atoms Performance: 9.183 ns/day, 2.614 hours/ns, 106.280 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2382 | 9.2382 | 9.2382 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051233 | 0.051233 | 0.051233 | 0.0 | 0.54 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10804 | 0.10804 | 0.10804 | 0.0 | 1.15 Other | | 0.0116 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5415 ave 5415 max 5415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273262 ave 273262 max 273262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273262 Ave neighs/atom = 136.631 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.69301360902, Press = 3.09192322736409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16007.103 -16007.103 -16092.702 -16092.702 331.27889 331.27889 36170.547 36170.547 -342.83321 -342.83321 33000 -16004.958 -16004.958 -16092.471 -16092.471 338.68686 338.68686 36140.357 36140.357 1358.0722 1358.0722 Loop time of 9.154 on 1 procs for 1000 steps with 2000 atoms Performance: 9.438 ns/day, 2.543 hours/ns, 109.242 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9355 | 8.9355 | 8.9355 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030843 | 0.030843 | 0.030843 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15596 | 0.15596 | 0.15596 | 0.0 | 1.70 Other | | 0.03164 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273304 ave 273304 max 273304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273304 Ave neighs/atom = 136.652 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.696788663448, Press = 1.73043793738219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16004.958 -16004.958 -16092.471 -16092.471 338.68686 338.68686 36140.357 36140.357 1358.0722 1358.0722 34000 -16006.562 -16006.562 -16092.868 -16092.868 334.01522 334.01522 36209.429 36209.429 -2514.1774 -2514.1774 Loop time of 9.87192 on 1 procs for 1000 steps with 2000 atoms Performance: 8.752 ns/day, 2.742 hours/ns, 101.297 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6402 | 9.6402 | 9.6402 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031307 | 0.031307 | 0.031307 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18872 | 0.18872 | 0.18872 | 0.0 | 1.91 Other | | 0.01166 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5409 ave 5409 max 5409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273406 ave 273406 max 273406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273406 Ave neighs/atom = 136.703 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.775736750965, Press = 1.11966396768057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16006.562 -16006.562 -16092.868 -16092.868 334.01522 334.01522 36209.429 36209.429 -2514.1774 -2514.1774 35000 -16005.94 -16005.94 -16092.641 -16092.641 335.54242 335.54242 36119.896 36119.896 2321.9282 2321.9282 Loop time of 10.2864 on 1 procs for 1000 steps with 2000 atoms Performance: 8.399 ns/day, 2.857 hours/ns, 97.216 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.035 | 10.035 | 10.035 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051392 | 0.051392 | 0.051392 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16786 | 0.16786 | 0.16786 | 0.0 | 1.63 Other | | 0.03174 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5414 ave 5414 max 5414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273290 ave 273290 max 273290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273290 Ave neighs/atom = 136.645 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.751963388018, Press = 1.83019756266999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16005.94 -16005.94 -16092.641 -16092.641 335.54242 335.54242 36119.896 36119.896 2321.9282 2321.9282 36000 -16008.111 -16008.111 -16091.009 -16091.009 320.82303 320.82303 36204.258 36204.258 -1758.398 -1758.398 Loop time of 8.3171 on 1 procs for 1000 steps with 2000 atoms Performance: 10.388 ns/day, 2.310 hours/ns, 120.234 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1869 | 8.1869 | 8.1869 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031073 | 0.031073 | 0.031073 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.087405 | 0.087405 | 0.087405 | 0.0 | 1.05 Other | | 0.01169 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412 ave 5412 max 5412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273508 ave 273508 max 273508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273508 Ave neighs/atom = 136.754 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.79379080555, Press = 0.322626412140679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16008.111 -16008.111 -16091.009 -16091.009 320.82303 320.82303 36204.258 36204.258 -1758.398 -1758.398 37000 -16003.554 -16003.554 -16092.066 -16092.066 342.55186 342.55186 36125.399 36125.399 2184.5635 2184.5635 Loop time of 7.26038 on 1 procs for 1000 steps with 2000 atoms Performance: 11.900 ns/day, 2.017 hours/ns, 137.734 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0716 | 7.0716 | 7.0716 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050556 | 0.050556 | 0.050556 | 0.0 | 0.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12685 | 0.12685 | 0.12685 | 0.0 | 1.75 Other | | 0.01139 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419 ave 5419 max 5419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273296 ave 273296 max 273296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273296 Ave neighs/atom = 136.648 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.853859165664, Press = 3.90931099605693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16003.554 -16003.554 -16092.066 -16092.066 342.55186 342.55186 36125.399 36125.399 2184.5635 2184.5635 38000 -16009.223 -16009.223 -16094.452 -16094.452 329.844 329.844 36169.282 36169.282 -534.57216 -534.57216 Loop time of 8.83022 on 1 procs for 1000 steps with 2000 atoms Performance: 9.785 ns/day, 2.453 hours/ns, 113.247 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6597 | 8.6597 | 8.6597 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051168 | 0.051168 | 0.051168 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10785 | 0.10785 | 0.10785 | 0.0 | 1.22 Other | | 0.01148 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419 ave 5419 max 5419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273422 ave 273422 max 273422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273422 Ave neighs/atom = 136.711 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.893118659774, Press = -0.043913016053002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16009.223 -16009.223 -16094.452 -16094.452 329.844 329.844 36169.282 36169.282 -534.57216 -534.57216 39000 -16006.179 -16006.179 -16092.05 -16092.05 332.3286 332.3286 36154.141 36154.141 361.25767 361.25767 Loop time of 9.87638 on 1 procs for 1000 steps with 2000 atoms Performance: 8.748 ns/day, 2.743 hours/ns, 101.252 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7063 | 9.7063 | 9.7063 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050966 | 0.050966 | 0.050966 | 0.0 | 0.52 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.1075 | 0.1075 | 0.1075 | 0.0 | 1.09 Other | | 0.01159 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273308 ave 273308 max 273308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273308 Ave neighs/atom = 136.654 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.863369591685, Press = 0.858383916955037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16006.179 -16006.179 -16092.05 -16092.05 332.3286 332.3286 36154.141 36154.141 361.25767 361.25767 40000 -16004.92 -16004.92 -16092.55 -16092.55 339.13667 339.13667 36138.723 36138.723 1179.1117 1179.1117 Loop time of 8.895 on 1 procs for 1000 steps with 2000 atoms Performance: 9.713 ns/day, 2.471 hours/ns, 112.423 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6645 | 8.6645 | 8.6645 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030899 | 0.030899 | 0.030899 | 0.0 | 0.35 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14791 | 0.14791 | 0.14791 | 0.0 | 1.66 Other | | 0.05167 | | | 0.58 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5411 ave 5411 max 5411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273428 ave 273428 max 273428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273428 Ave neighs/atom = 136.714 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.861289059296, Press = 2.42791479542165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16004.92 -16004.92 -16092.55 -16092.55 339.13667 339.13667 36138.723 36138.723 1179.1117 1179.1117 41000 -16010.267 -16010.267 -16094.835 -16094.835 327.28981 327.28981 36164.534 36164.534 -379.77269 -379.77269 Loop time of 8.74467 on 1 procs for 1000 steps with 2000 atoms Performance: 9.880 ns/day, 2.429 hours/ns, 114.355 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5344 | 8.5344 | 8.5344 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050568 | 0.050568 | 0.050568 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12815 | 0.12815 | 0.12815 | 0.0 | 1.47 Other | | 0.03156 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424 ave 5424 max 5424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273420 ave 273420 max 273420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273420 Ave neighs/atom = 136.71 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.792081105594, Press = 0.181054338958028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16010.267 -16010.267 -16094.835 -16094.835 327.28981 327.28981 36164.534 36164.534 -379.77269 -379.77269 42000 -16003.368 -16003.368 -16092.507 -16092.507 344.97647 344.97647 36148.303 36148.303 1134.4355 1134.4355 Loop time of 7.24961 on 1 procs for 1000 steps with 2000 atoms Performance: 11.918 ns/day, 2.014 hours/ns, 137.938 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0987 | 7.0987 | 7.0987 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05097 | 0.05097 | 0.05097 | 0.0 | 0.70 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.088127 | 0.088127 | 0.088127 | 0.0 | 1.22 Other | | 0.01175 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412 ave 5412 max 5412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273236 ave 273236 max 273236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273236 Ave neighs/atom = 136.618 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.844290913959, Press = 2.56794961505584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16003.368 -16003.368 -16092.507 -16092.507 344.97647 344.97647 36148.303 36148.303 1134.4355 1134.4355 43000 -16007.029 -16007.029 -16093.156 -16093.156 333.31889 333.31889 36183.738 36183.738 -893.61033 -893.61033 Loop time of 8.14841 on 1 procs for 1000 steps with 2000 atoms Performance: 10.603 ns/day, 2.263 hours/ns, 122.723 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9382 | 7.9382 | 7.9382 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050003 | 0.050003 | 0.050003 | 0.0 | 0.61 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14885 | 0.14885 | 0.14885 | 0.0 | 1.83 Other | | 0.01133 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412 ave 5412 max 5412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273334 ave 273334 max 273334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273334 Ave neighs/atom = 136.667 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.89387522806, Press = -0.711634522772861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16007.029 -16007.029 -16093.156 -16093.156 333.31889 333.31889 36183.738 36183.738 -893.61033 -893.61033 44000 -16003.793 -16003.793 -16090.137 -16090.137 334.15875 334.15875 36170.425 36170.425 -94.948746 -94.948746 Loop time of 6.66851 on 1 procs for 1000 steps with 2000 atoms Performance: 12.956 ns/day, 1.852 hours/ns, 149.959 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5338 | 6.5338 | 6.5338 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029912 | 0.029912 | 0.029912 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.09344 | 0.09344 | 0.09344 | 0.0 | 1.40 Other | | 0.01129 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5411 ave 5411 max 5411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273408 ave 273408 max 273408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273408 Ave neighs/atom = 136.704 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.97012925161, Press = 4.12860187748095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16003.793 -16003.793 -16090.137 -16090.137 334.15875 334.15875 36170.425 36170.425 -94.948746 -94.948746 45000 -16007.406 -16007.406 -16092.228 -16092.228 328.26623 328.26623 36121.335 36121.335 2160.215 2160.215 Loop time of 6.55655 on 1 procs for 1000 steps with 2000 atoms Performance: 13.178 ns/day, 1.821 hours/ns, 152.519 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4082 | 6.4082 | 6.4082 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049846 | 0.049846 | 0.049846 | 0.0 | 0.76 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.08731 | 0.08731 | 0.08731 | 0.0 | 1.33 Other | | 0.01117 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273318 ave 273318 max 273318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273318 Ave neighs/atom = 136.659 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.957932812545, Press = 0.540141055765229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16007.406 -16007.406 -16092.228 -16092.228 328.26623 328.26623 36121.335 36121.335 2160.215 2160.215 46000 -16004.871 -16004.871 -16092.244 -16092.244 338.14373 338.14373 36184.344 36184.344 -951.74993 -951.74993 Loop time of 6.83756 on 1 procs for 1000 steps with 2000 atoms Performance: 12.636 ns/day, 1.899 hours/ns, 146.251 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5974 | 6.5974 | 6.5974 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053016 | 0.053016 | 0.053016 | 0.0 | 0.78 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17594 | 0.17594 | 0.17594 | 0.0 | 2.57 Other | | 0.01119 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422 ave 5422 max 5422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273528 ave 273528 max 273528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273528 Ave neighs/atom = 136.764 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.917071770089, Press = 1.38421277611506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16004.871 -16004.871 -16092.244 -16092.244 338.14373 338.14373 36184.344 36184.344 -951.74993 -951.74993 47000 -16003.67 -16003.67 -16089.896 -16089.896 333.70437 333.70437 36145.792 36145.792 1098.3146 1098.3146 Loop time of 5.93569 on 1 procs for 1000 steps with 2000 atoms Performance: 14.556 ns/day, 1.649 hours/ns, 168.472 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7861 | 5.7861 | 5.7861 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030153 | 0.030153 | 0.030153 | 0.0 | 0.51 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10829 | 0.10829 | 0.10829 | 0.0 | 1.82 Other | | 0.01112 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5405 ave 5405 max 5405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273214 ave 273214 max 273214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273214 Ave neighs/atom = 136.607 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.923700203465, Press = 1.25949138397016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16003.67 -16003.67 -16089.896 -16089.896 333.70437 333.70437 36145.792 36145.792 1098.3146 1098.3146 48000 -16009.804 -16009.804 -16094.792 -16094.792 328.91388 328.91388 36158.969 36158.969 120.85174 120.85174 Loop time of 8.12171 on 1 procs for 1000 steps with 2000 atoms Performance: 10.638 ns/day, 2.256 hours/ns, 123.127 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9408 | 7.9408 | 7.9408 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031832 | 0.031832 | 0.031832 | 0.0 | 0.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13745 | 0.13745 | 0.13745 | 0.0 | 1.69 Other | | 0.01164 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273516 ave 273516 max 273516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273516 Ave neighs/atom = 136.758 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 36163.3970823054 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0