# 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 ${latticeconst_converted} lattice bcc 3.30253805220127 Lattice spacing in x,y,z = 3.30254 3.30254 3.30254 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.0254 33.0254 33.0254) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000334024 secs variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_CuTa__MO_950828638160_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 8.14503 on 1 procs for 1000 steps with 2000 atoms Performance: 10.608 ns/day, 2.263 hours/ns, 122.774 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9182 | 7.9182 | 7.9182 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091233 | 0.091233 | 0.091233 | 0.0 | 1.12 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.10394 | 0.10394 | 0.10394 | 0.0 | 1.28 Other | | 0.03165 | | | 0.39 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16006.713 -16006.713 -16090.999 -16090.999 326.19299 326.19299 36203.425 36203.425 -2463.5481 -2463.5481 2000 -16004.048 -16004.048 -16093.532 -16093.532 346.31064 346.31064 36188.026 36188.026 -1195.4167 -1195.4167 Loop time of 10.6989 on 1 procs for 1000 steps with 2000 atoms Performance: 8.076 ns/day, 2.972 hours/ns, 93.468 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.438 | 10.438 | 10.438 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075751 | 0.075751 | 0.075751 | 0.0 | 0.71 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.14498 | 0.14498 | 0.14498 | 0.0 | 1.36 Other | | 0.04003 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273448 ave 273448 max 273448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273448 Ave neighs/atom = 136.724 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16004.048 -16004.048 -16093.532 -16093.532 346.31064 346.31064 36188.026 36188.026 -1195.4167 -1195.4167 3000 -16007.763 -16007.763 -16101.804 -16101.804 363.95021 363.95021 36240.983 36240.983 -4326.8278 -4326.8278 Loop time of 12.2586 on 1 procs for 1000 steps with 2000 atoms Performance: 7.048 ns/day, 3.405 hours/ns, 81.575 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.958 | 11.958 | 11.958 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05216 | 0.05216 | 0.05216 | 0.0 | 0.43 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.17643 | 0.17643 | 0.17643 | 0.0 | 1.44 Other | | 0.07204 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273148 ave 273148 max 273148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273148 Ave neighs/atom = 136.574 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16007.763 -16007.763 -16101.804 -16101.804 363.95021 363.95021 36240.983 36240.983 -4326.8278 -4326.8278 4000 -16004.673 -16004.673 -16091.04 -16091.04 334.24951 334.24951 36132.87 36132.87 1736.548 1736.548 Loop time of 11.3099 on 1 procs for 1000 steps with 2000 atoms Performance: 7.639 ns/day, 3.142 hours/ns, 88.418 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.94 | 10.94 | 10.94 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071692 | 0.071692 | 0.071692 | 0.0 | 0.63 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24557 | 0.24557 | 0.24557 | 0.0 | 2.17 Other | | 0.05213 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5410 ave 5410 max 5410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272808 ave 272808 max 272808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272808 Ave neighs/atom = 136.404 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16004.673 -16004.673 -16091.04 -16091.04 334.24951 334.24951 36132.87 36132.87 1736.548 1736.548 5000 -16009.054 -16009.054 -16092.68 -16092.68 323.64271 323.64271 36183.636 36183.636 -1361.9695 -1361.9695 Loop time of 11.3971 on 1 procs for 1000 steps with 2000 atoms Performance: 7.581 ns/day, 3.166 hours/ns, 87.741 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.208 | 11.208 | 11.208 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051998 | 0.051998 | 0.051998 | 0.0 | 0.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12493 | 0.12493 | 0.12493 | 0.0 | 1.10 Other | | 0.01202 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273464 ave 273464 max 273464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273464 Ave neighs/atom = 136.732 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.991401622315, Press = 348.703247583499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16009.054 -16009.054 -16092.68 -16092.68 323.64271 323.64271 36183.636 36183.636 -1361.9695 -1361.9695 6000 -16004.846 -16004.846 -16092.972 -16092.972 341.05888 341.05888 36111.002 36111.002 2529.6212 2529.6212 Loop time of 11.13 on 1 procs for 1000 steps with 2000 atoms Performance: 7.763 ns/day, 3.092 hours/ns, 89.847 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.836 | 10.836 | 10.836 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05179 | 0.05179 | 0.05179 | 0.0 | 0.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20988 | 0.20988 | 0.20988 | 0.0 | 1.89 Other | | 0.03214 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273288 ave 273288 max 273288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273288 Ave neighs/atom = 136.644 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.351276967395, Press = 1.55460935459469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16004.846 -16004.846 -16092.972 -16092.972 341.05888 341.05888 36111.002 36111.002 2529.6212 2529.6212 7000 -16004.459 -16004.459 -16092.584 -16092.584 341.05202 341.05202 36185.935 36185.935 -863.06606 -863.06606 Loop time of 11.5769 on 1 procs for 1000 steps with 2000 atoms Performance: 7.463 ns/day, 3.216 hours/ns, 86.379 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.315 | 11.315 | 11.315 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051868 | 0.051868 | 0.051868 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17771 | 0.17771 | 0.17771 | 0.0 | 1.54 Other | | 0.03203 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273514 ave 273514 max 273514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273514 Ave neighs/atom = 136.757 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.656124533772, Press = 15.3497774937979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16004.459 -16004.459 -16092.584 -16092.584 341.05202 341.05202 36185.935 36185.935 -863.06606 -863.06606 8000 -16006.86 -16006.86 -16093.178 -16093.178 334.05708 334.05708 36131.63 36131.63 1566.7625 1566.7625 Loop time of 10.5568 on 1 procs for 1000 steps with 2000 atoms Performance: 8.184 ns/day, 2.932 hours/ns, 94.725 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.289 | 10.289 | 10.289 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068434 | 0.068434 | 0.068434 | 0.0 | 0.65 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14732 | 0.14732 | 0.14732 | 0.0 | 1.40 Other | | 0.05214 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273254 ave 273254 max 273254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273254 Ave neighs/atom = 136.627 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.612899917609, Press = 9.17959010935915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16006.86 -16006.86 -16093.178 -16093.178 334.05708 334.05708 36131.63 36131.63 1566.7625 1566.7625 9000 -16005.124 -16005.124 -16090.546 -16090.546 330.59234 330.59234 36203.508 36203.508 -1972.7839 -1972.7839 Loop time of 11.1533 on 1 procs for 1000 steps with 2000 atoms Performance: 7.747 ns/day, 3.098 hours/ns, 89.660 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.908 | 10.908 | 10.908 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091854 | 0.091854 | 0.091854 | 0.0 | 0.82 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14135 | 0.14135 | 0.14135 | 0.0 | 1.27 Other | | 0.01205 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273528 ave 273528 max 273528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273528 Ave neighs/atom = 136.764 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.158610077536, Press = 5.14329008471334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16005.124 -16005.124 -16090.546 -16090.546 330.59234 330.59234 36203.508 36203.508 -1972.7839 -1972.7839 10000 -16009.045 -16009.045 -16096.18 -16096.18 337.2202 337.2202 36117.368 36117.368 1973.4862 1973.4862 Loop time of 10.9494 on 1 procs for 1000 steps with 2000 atoms Performance: 7.891 ns/day, 3.042 hours/ns, 91.329 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.739 | 10.739 | 10.739 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031451 | 0.031451 | 0.031451 | 0.0 | 0.29 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.14737 | 0.14737 | 0.14737 | 0.0 | 1.35 Other | | 0.03193 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5407 ave 5407 max 5407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273352 ave 273352 max 273352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273352 Ave neighs/atom = 136.676 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.944582467782, Press = 17.2971081246381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16009.045 -16009.045 -16096.18 -16096.18 337.2202 337.2202 36117.368 36117.368 1973.4862 1973.4862 11000 -16004.034 -16004.034 -16091.125 -16091.125 337.05143 337.05143 36213.948 36213.948 -2665.6551 -2665.6551 Loop time of 11.0709 on 1 procs for 1000 steps with 2000 atoms Performance: 7.804 ns/day, 3.075 hours/ns, 90.327 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.838 | 10.838 | 10.838 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092193 | 0.092193 | 0.092193 | 0.0 | 0.83 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12823 | 0.12823 | 0.12823 | 0.0 | 1.16 Other | | 0.0122 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273488 ave 273488 max 273488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273488 Ave neighs/atom = 136.744 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.886158913684, Press = -12.6815442065405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16004.034 -16004.034 -16091.125 -16091.125 337.05143 337.05143 36213.948 36213.948 -2665.6551 -2665.6551 12000 -16008.348 -16008.348 -16093.734 -16093.734 330.45439 330.45439 36201.699 36201.699 -2375.9892 -2375.9892 Loop time of 10.073 on 1 procs for 1000 steps with 2000 atoms Performance: 8.577 ns/day, 2.798 hours/ns, 99.276 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.802 | 9.802 | 9.802 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051458 | 0.051458 | 0.051458 | 0.0 | 0.51 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16743 | 0.16743 | 0.16743 | 0.0 | 1.66 Other | | 0.05208 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5414 ave 5414 max 5414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273326 ave 273326 max 273326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273326 Ave neighs/atom = 136.663 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.752113307197, Press = 5.60350883776636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16008.348 -16008.348 -16093.734 -16093.734 330.45439 330.45439 36201.699 36201.699 -2375.9892 -2375.9892 13000 -16004.919 -16004.919 -16090.174 -16090.174 329.94742 329.94742 36164.559 36164.559 113.49105 113.49105 Loop time of 11.0364 on 1 procs for 1000 steps with 2000 atoms Performance: 7.829 ns/day, 3.066 hours/ns, 90.609 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.824 | 10.824 | 10.824 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051748 | 0.051748 | 0.051748 | 0.0 | 0.47 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14863 | 0.14863 | 0.14863 | 0.0 | 1.35 Other | | 0.01193 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424 ave 5424 max 5424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273226 ave 273226 max 273226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273226 Ave neighs/atom = 136.613 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.990720425603, Press = -0.420348609976034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16004.919 -16004.919 -16090.174 -16090.174 329.94742 329.94742 36164.559 36164.559 113.49105 113.49105 14000 -16006.815 -16006.815 -16096.769 -16096.769 348.13167 348.13167 36157.008 36157.008 351.96527 351.96527 Loop time of 10.9581 on 1 procs for 1000 steps with 2000 atoms Performance: 7.885 ns/day, 3.044 hours/ns, 91.257 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.686 | 10.686 | 10.686 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11148 | 0.11148 | 0.11148 | 0.0 | 1.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14812 | 0.14812 | 0.14812 | 0.0 | 1.35 Other | | 0.01203 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273536 ave 273536 max 273536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273536 Ave neighs/atom = 136.768 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.855996386215, Press = 5.22215383433981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16006.815 -16006.815 -16096.769 -16096.769 348.13167 348.13167 36157.008 36157.008 351.96527 351.96527 15000 -16006.587 -16006.587 -16093.968 -16093.968 338.17426 338.17426 36174.076 36174.076 -484.98033 -484.98033 Loop time of 9.86562 on 1 procs for 1000 steps with 2000 atoms Performance: 8.758 ns/day, 2.740 hours/ns, 101.362 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6034 | 9.6034 | 9.6034 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071512 | 0.071512 | 0.071512 | 0.0 | 0.72 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1785 | 0.1785 | 0.1785 | 0.0 | 1.81 Other | | 0.01215 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5402 ave 5402 max 5402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273186 ave 273186 max 273186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273186 Ave neighs/atom = 136.593 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.488764718164, Press = -2.00721976879922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16006.587 -16006.587 -16093.968 -16093.968 338.17426 338.17426 36174.076 36174.076 -484.98033 -484.98033 16000 -16004.463 -16004.463 -16093.098 -16093.098 343.02856 343.02856 36210.094 36210.094 -2457.6317 -2457.6317 Loop time of 11.0379 on 1 procs for 1000 steps with 2000 atoms Performance: 7.828 ns/day, 3.066 hours/ns, 90.597 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.766 | 10.766 | 10.766 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032372 | 0.032372 | 0.032372 | 0.0 | 0.29 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.16738 | 0.16738 | 0.16738 | 0.0 | 1.52 Other | | 0.07219 | | | 0.65 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5411 ave 5411 max 5411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273334 ave 273334 max 273334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273334 Ave neighs/atom = 136.667 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.365348331006, Press = 5.58723666901856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16004.463 -16004.463 -16093.098 -16093.098 343.02856 343.02856 36210.094 36210.094 -2457.6317 -2457.6317 17000 -16006.485 -16006.485 -16093.262 -16093.262 335.83773 335.83773 36150.756 36150.756 951.29332 951.29332 Loop time of 10.758 on 1 procs for 1000 steps with 2000 atoms Performance: 8.031 ns/day, 2.988 hours/ns, 92.954 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.547 | 10.547 | 10.547 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031348 | 0.031348 | 0.031348 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16791 | 0.16791 | 0.16791 | 0.0 | 1.56 Other | | 0.01197 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273150 ave 273150 max 273150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273150 Ave neighs/atom = 136.575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.305721700901, Press = 5.08416753469953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16006.485 -16006.485 -16093.262 -16093.262 335.83773 335.83773 36150.756 36150.756 951.29332 951.29332 18000 -16006.325 -16006.325 -16089.545 -16089.545 322.06945 322.06945 36184.367 36184.367 -867.92797 -867.92797 Loop time of 10.7268 on 1 procs for 1000 steps with 2000 atoms Performance: 8.055 ns/day, 2.980 hours/ns, 93.224 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.495 | 10.495 | 10.495 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051471 | 0.051471 | 0.051471 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16821 | 0.16821 | 0.16821 | 0.0 | 1.57 Other | | 0.01224 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5393 ave 5393 max 5393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273396 ave 273396 max 273396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273396 Ave neighs/atom = 136.698 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.196723023936, Press = 3.54530143801422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16006.325 -16006.325 -16089.545 -16089.545 322.06945 322.06945 36184.367 36184.367 -867.92797 -867.92797 19000 -16010.138 -16010.138 -16093.235 -16093.235 321.5947 321.5947 36166.634 36166.634 -459.19337 -459.19337 Loop time of 11.0719 on 1 procs for 1000 steps with 2000 atoms Performance: 7.804 ns/day, 3.076 hours/ns, 90.319 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.76 | 10.76 | 10.76 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11172 | 0.11172 | 0.11172 | 0.0 | 1.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16809 | 0.16809 | 0.16809 | 0.0 | 1.52 Other | | 0.03201 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5402 ave 5402 max 5402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273436 ave 273436 max 273436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273436 Ave neighs/atom = 136.718 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.025781035382, Press = 0.235005837145023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16010.138 -16010.138 -16093.235 -16093.235 321.5947 321.5947 36166.634 36166.634 -459.19337 -459.19337 20000 -16005.997 -16005.997 -16092.939 -16092.939 336.47613 336.47613 36125.656 36125.656 1839.205 1839.205 Loop time of 11.0091 on 1 procs for 1000 steps with 2000 atoms Performance: 7.848 ns/day, 3.058 hours/ns, 90.834 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.736 | 10.736 | 10.736 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052068 | 0.052068 | 0.052068 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20856 | 0.20856 | 0.20856 | 0.0 | 1.89 Other | | 0.01216 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5409 ave 5409 max 5409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273420 ave 273420 max 273420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273420 Ave neighs/atom = 136.71 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.950209484655, Press = 7.71562386337596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16005.997 -16005.997 -16092.939 -16092.939 336.47613 336.47613 36125.656 36125.656 1839.205 1839.205 21000 -16008.016 -16008.016 -16091.618 -16091.618 323.55041 323.55041 36209.281 36209.281 -2571.8211 -2571.8211 Loop time of 11.029 on 1 procs for 1000 steps with 2000 atoms Performance: 7.834 ns/day, 3.064 hours/ns, 90.670 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.768 | 10.768 | 10.768 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071469 | 0.071469 | 0.071469 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17749 | 0.17749 | 0.17749 | 0.0 | 1.61 Other | | 0.01208 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273500 ave 273500 max 273500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273500 Ave neighs/atom = 136.75 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.968689993388, Press = -1.21948549945634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16008.016 -16008.016 -16091.618 -16091.618 323.55041 323.55041 36209.281 36209.281 -2571.8211 -2571.8211 22000 -16004.897 -16004.897 -16094.144 -16094.144 345.39551 345.39551 36150.794 36150.794 723.81266 723.81266 Loop time of 9.64208 on 1 procs for 1000 steps with 2000 atoms Performance: 8.961 ns/day, 2.678 hours/ns, 103.712 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4023 | 9.4023 | 9.4023 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092328 | 0.092328 | 0.092328 | 0.0 | 0.96 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13557 | 0.13557 | 0.13557 | 0.0 | 1.41 Other | | 0.01181 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412 ave 5412 max 5412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273266 ave 273266 max 273266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273266 Ave neighs/atom = 136.633 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.070680762869, Press = 2.73285516298668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16004.897 -16004.897 -16094.144 -16094.144 345.39551 345.39551 36150.794 36150.794 723.81266 723.81266 23000 -16013.852 -16013.852 -16095.691 -16095.691 316.72419 316.72419 36164.863 36164.863 -430.19373 -430.19373 Loop time of 9.84369 on 1 procs for 1000 steps with 2000 atoms Performance: 8.777 ns/day, 2.734 hours/ns, 101.588 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5676 | 9.5676 | 9.5676 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051764 | 0.051764 | 0.051764 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1733 | 0.1733 | 0.1733 | 0.0 | 1.76 Other | | 0.05105 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273300 ave 273300 max 273300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273300 Ave neighs/atom = 136.65 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.912517849505, Press = 1.34183297458487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16013.852 -16013.852 -16095.691 -16095.691 316.72419 316.72419 36164.863 36164.863 -430.19373 -430.19373 24000 -16007.815 -16007.815 -16092.17 -16092.17 326.46335 326.46335 36150.786 36150.786 625.29138 625.29138 Loop time of 9.44818 on 1 procs for 1000 steps with 2000 atoms Performance: 9.145 ns/day, 2.624 hours/ns, 105.840 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1577 | 9.1577 | 9.1577 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051232 | 0.051232 | 0.051232 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22739 | 0.22739 | 0.22739 | 0.0 | 2.41 Other | | 0.01182 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416 ave 5416 max 5416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273300 ave 273300 max 273300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273300 Ave neighs/atom = 136.65 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.791097837486, Press = 3.48734023863883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16007.815 -16007.815 -16092.17 -16092.17 326.46335 326.46335 36150.786 36150.786 625.29138 625.29138 25000 -16006.408 -16006.408 -16091.958 -16091.958 331.0853 331.0853 36156.18 36156.18 484.14083 484.14083 Loop time of 11.0883 on 1 procs for 1000 steps with 2000 atoms Performance: 7.792 ns/day, 3.080 hours/ns, 90.185 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.916 | 10.916 | 10.916 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031301 | 0.031301 | 0.031301 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10872 | 0.10872 | 0.10872 | 0.0 | 0.98 Other | | 0.03217 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5389 ave 5389 max 5389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273450 ave 273450 max 273450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273450 Ave neighs/atom = 136.725 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.82709579592, Press = -2.20788848570892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16006.408 -16006.408 -16091.958 -16091.958 331.0853 331.0853 36156.18 36156.18 484.14083 484.14083 26000 -16010.385 -16010.385 -16094.502 -16094.502 325.54172 325.54172 36184.594 36184.594 -1310.8526 -1310.8526 Loop time of 8.72099 on 1 procs for 1000 steps with 2000 atoms Performance: 9.907 ns/day, 2.422 hours/ns, 114.666 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4305 | 8.4305 | 8.4305 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11155 | 0.11155 | 0.11155 | 0.0 | 1.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14633 | 0.14633 | 0.14633 | 0.0 | 1.68 Other | | 0.03263 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273392 ave 273392 max 273392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273392 Ave neighs/atom = 136.696 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.708784360686, Press = 4.20984252762647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16010.385 -16010.385 -16094.502 -16094.502 325.54172 325.54172 36184.594 36184.594 -1310.8526 -1310.8526 27000 -16006.787 -16006.787 -16091.779 -16091.779 328.92841 328.92841 36138.085 36138.085 1210.1116 1210.1116 Loop time of 8.6664 on 1 procs for 1000 steps with 2000 atoms Performance: 9.970 ns/day, 2.407 hours/ns, 115.388 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4969 | 8.4969 | 8.4969 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050279 | 0.050279 | 0.050279 | 0.0 | 0.58 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10737 | 0.10737 | 0.10737 | 0.0 | 1.24 Other | | 0.01183 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5405 ave 5405 max 5405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273256 ave 273256 max 273256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273256 Ave neighs/atom = 136.628 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.650658987226, Press = -0.0629676679948071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16006.787 -16006.787 -16091.779 -16091.779 328.92841 328.92841 36138.085 36138.085 1210.1116 1210.1116 28000 -16003.353 -16003.353 -16091.85 -16091.85 342.4907 342.4907 36204.504 36204.504 -1616.2597 -1616.2597 Loop time of 10.3486 on 1 procs for 1000 steps with 2000 atoms Performance: 8.349 ns/day, 2.875 hours/ns, 96.632 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.117 | 10.117 | 10.117 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091571 | 0.091571 | 0.091571 | 0.0 | 0.88 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.12841 | 0.12841 | 0.12841 | 0.0 | 1.24 Other | | 0.01198 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5409 ave 5409 max 5409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273534 ave 273534 max 273534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273534 Ave neighs/atom = 136.767 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.777597970064, Press = 1.42081881849097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16003.353 -16003.353 -16091.85 -16091.85 342.4907 342.4907 36204.504 36204.504 -1616.2597 -1616.2597 29000 -16007.257 -16007.257 -16091.727 -16091.727 326.90813 326.90813 36175.465 36175.465 -447.98325 -447.98325 Loop time of 10.4318 on 1 procs for 1000 steps with 2000 atoms Performance: 8.282 ns/day, 2.898 hours/ns, 95.861 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.201 | 10.201 | 10.201 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091617 | 0.091617 | 0.091617 | 0.0 | 0.88 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12743 | 0.12743 | 0.12743 | 0.0 | 1.22 Other | | 0.01211 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412 ave 5412 max 5412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273204 ave 273204 max 273204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273204 Ave neighs/atom = 136.602 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.757084705587, Press = 0.921268054289627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16007.257 -16007.257 -16091.727 -16091.727 326.90813 326.90813 36175.465 36175.465 -447.98325 -447.98325 30000 -16010.097 -16010.097 -16093.239 -16093.239 321.76808 321.76808 36100.482 36100.482 3380.7563 3380.7563 Loop time of 7.72055 on 1 procs for 1000 steps with 2000 atoms Performance: 11.191 ns/day, 2.145 hours/ns, 129.524 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5082 | 7.5082 | 7.5082 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031372 | 0.031372 | 0.031372 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16907 | 0.16907 | 0.16907 | 0.0 | 2.19 Other | | 0.01183 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5406 ave 5406 max 5406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273366 ave 273366 max 273366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273366 Ave neighs/atom = 136.683 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.750290325192, Press = 1.3563434411155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16010.097 -16010.097 -16093.239 -16093.239 321.76808 321.76808 36100.482 36100.482 3380.7563 3380.7563 31000 -16005.674 -16005.674 -16089.877 -16089.877 325.87322 325.87322 36227.253 36227.253 -3081.1375 -3081.1375 Loop time of 10.4121 on 1 procs for 1000 steps with 2000 atoms Performance: 8.298 ns/day, 2.892 hours/ns, 96.042 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.161 | 10.161 | 10.161 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071634 | 0.071634 | 0.071634 | 0.0 | 0.69 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16713 | 0.16713 | 0.16713 | 0.0 | 1.61 Other | | 0.01202 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416 ave 5416 max 5416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273450 ave 273450 max 273450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273450 Ave neighs/atom = 136.725 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.625760262425, Press = 0.570025303642315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16005.674 -16005.674 -16089.877 -16089.877 325.87322 325.87322 36227.253 36227.253 -3081.1375 -3081.1375 32000 -16007.103 -16007.103 -16092.702 -16092.702 331.27889 331.27889 36170.547 36170.547 -342.83321 -342.83321 Loop time of 10.8657 on 1 procs for 1000 steps with 2000 atoms Performance: 7.952 ns/day, 3.018 hours/ns, 92.032 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.715 | 10.715 | 10.715 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05145 | 0.05145 | 0.05145 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087326 | 0.087326 | 0.087326 | 0.0 | 0.80 Other | | 0.01187 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5415 ave 5415 max 5415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273262 ave 273262 max 273262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273262 Ave neighs/atom = 136.631 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.69301360902, Press = 3.09192322736409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16007.103 -16007.103 -16092.702 -16092.702 331.27889 331.27889 36170.547 36170.547 -342.83321 -342.83321 33000 -16004.958 -16004.958 -16092.471 -16092.471 338.68686 338.68686 36140.357 36140.357 1358.0722 1358.0722 Loop time of 10.782 on 1 procs for 1000 steps with 2000 atoms Performance: 8.013 ns/day, 2.995 hours/ns, 92.747 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.57 | 10.57 | 10.57 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071845 | 0.071845 | 0.071845 | 0.0 | 0.67 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12783 | 0.12783 | 0.12783 | 0.0 | 1.19 Other | | 0.01209 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273304 ave 273304 max 273304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273304 Ave neighs/atom = 136.652 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.696788663448, Press = 1.73043793738219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16004.958 -16004.958 -16092.471 -16092.471 338.68686 338.68686 36140.357 36140.357 1358.0722 1358.0722 34000 -16006.562 -16006.562 -16092.868 -16092.868 334.01522 334.01522 36209.429 36209.429 -2514.1774 -2514.1774 Loop time of 9.19825 on 1 procs for 1000 steps with 2000 atoms Performance: 9.393 ns/day, 2.555 hours/ns, 108.716 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9356 | 8.9356 | 8.9356 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031169 | 0.031169 | 0.031169 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19946 | 0.19946 | 0.19946 | 0.0 | 2.17 Other | | 0.03201 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5409 ave 5409 max 5409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273406 ave 273406 max 273406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273406 Ave neighs/atom = 136.703 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.775736750965, Press = 1.11966396768057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16006.562 -16006.562 -16092.868 -16092.868 334.01522 334.01522 36209.429 36209.429 -2514.1774 -2514.1774 35000 -16005.94 -16005.94 -16092.641 -16092.641 335.54242 335.54242 36119.896 36119.896 2321.9282 2321.9282 Loop time of 10.6995 on 1 procs for 1000 steps with 2000 atoms Performance: 8.075 ns/day, 2.972 hours/ns, 93.462 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.427 | 10.427 | 10.427 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03137 | 0.03137 | 0.03137 | 0.0 | 0.29 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.22903 | 0.22903 | 0.22903 | 0.0 | 2.14 Other | | 0.01199 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5414 ave 5414 max 5414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273290 ave 273290 max 273290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273290 Ave neighs/atom = 136.645 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.751963388018, Press = 1.83019756266999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16005.94 -16005.94 -16092.641 -16092.641 335.54242 335.54242 36119.896 36119.896 2321.9282 2321.9282 36000 -16008.111 -16008.111 -16091.009 -16091.009 320.82303 320.82303 36204.258 36204.258 -1758.398 -1758.398 Loop time of 10.941 on 1 procs for 1000 steps with 2000 atoms Performance: 7.897 ns/day, 3.039 hours/ns, 91.399 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.679 | 10.679 | 10.679 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061324 | 0.061324 | 0.061324 | 0.0 | 0.56 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1887 | 0.1887 | 0.1887 | 0.0 | 1.72 Other | | 0.01187 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412 ave 5412 max 5412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273508 ave 273508 max 273508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273508 Ave neighs/atom = 136.754 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.79379080555, Press = 0.322626412140679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16008.111 -16008.111 -16091.009 -16091.009 320.82303 320.82303 36204.258 36204.258 -1758.398 -1758.398 37000 -16003.554 -16003.554 -16092.066 -16092.066 342.55186 342.55186 36125.399 36125.399 2184.5635 2184.5635 Loop time of 8.39918 on 1 procs for 1000 steps with 2000 atoms Performance: 10.287 ns/day, 2.333 hours/ns, 119.059 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2287 | 8.2287 | 8.2287 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050911 | 0.050911 | 0.050911 | 0.0 | 0.61 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10781 | 0.10781 | 0.10781 | 0.0 | 1.28 Other | | 0.01169 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419 ave 5419 max 5419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273296 ave 273296 max 273296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273296 Ave neighs/atom = 136.648 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.853859165664, Press = 3.90931099605693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16003.554 -16003.554 -16092.066 -16092.066 342.55186 342.55186 36125.399 36125.399 2184.5635 2184.5635 38000 -16009.223 -16009.223 -16094.452 -16094.452 329.844 329.844 36169.282 36169.282 -534.57216 -534.57216 Loop time of 9.62271 on 1 procs for 1000 steps with 2000 atoms Performance: 8.979 ns/day, 2.673 hours/ns, 103.921 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3784 | 9.3784 | 9.3784 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070866 | 0.070866 | 0.070866 | 0.0 | 0.74 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16175 | 0.16175 | 0.16175 | 0.0 | 1.68 Other | | 0.01165 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419 ave 5419 max 5419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273422 ave 273422 max 273422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273422 Ave neighs/atom = 136.711 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.893118659774, Press = -0.043913016053002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16009.223 -16009.223 -16094.452 -16094.452 329.844 329.844 36169.282 36169.282 -534.57216 -534.57216 39000 -16006.179 -16006.179 -16092.05 -16092.05 332.3286 332.3286 36154.141 36154.141 361.25767 361.25767 Loop time of 10.0851 on 1 procs for 1000 steps with 2000 atoms Performance: 8.567 ns/day, 2.801 hours/ns, 99.157 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.914 | 9.914 | 9.914 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031464 | 0.031464 | 0.031464 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12757 | 0.12757 | 0.12757 | 0.0 | 1.26 Other | | 0.01198 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273308 ave 273308 max 273308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273308 Ave neighs/atom = 136.654 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.863369591685, Press = 0.858383916955037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16006.179 -16006.179 -16092.05 -16092.05 332.3286 332.3286 36154.141 36154.141 361.25767 361.25767 40000 -16004.92 -16004.92 -16092.55 -16092.55 339.13667 339.13667 36138.723 36138.723 1179.1117 1179.1117 Loop time of 10.6031 on 1 procs for 1000 steps with 2000 atoms Performance: 8.149 ns/day, 2.945 hours/ns, 94.312 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.312 | 10.312 | 10.312 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031045 | 0.031045 | 0.031045 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2485 | 0.2485 | 0.2485 | 0.0 | 2.34 Other | | 0.01187 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5411 ave 5411 max 5411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273428 ave 273428 max 273428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273428 Ave neighs/atom = 136.714 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.861289059296, Press = 2.42791479542165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16004.92 -16004.92 -16092.55 -16092.55 339.13667 339.13667 36138.723 36138.723 1179.1117 1179.1117 41000 -16010.267 -16010.267 -16094.835 -16094.835 327.28981 327.28981 36164.534 36164.534 -379.77269 -379.77269 Loop time of 9.11501 on 1 procs for 1000 steps with 2000 atoms Performance: 9.479 ns/day, 2.532 hours/ns, 109.709 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9048 | 8.9048 | 8.9048 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051152 | 0.051152 | 0.051152 | 0.0 | 0.56 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14731 | 0.14731 | 0.14731 | 0.0 | 1.62 Other | | 0.01175 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424 ave 5424 max 5424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273420 ave 273420 max 273420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273420 Ave neighs/atom = 136.71 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.792081105594, Press = 0.181054338958028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16010.267 -16010.267 -16094.835 -16094.835 327.28981 327.28981 36164.534 36164.534 -379.77269 -379.77269 42000 -16003.368 -16003.368 -16092.507 -16092.507 344.97647 344.97647 36148.303 36148.303 1134.4355 1134.4355 Loop time of 8.3345 on 1 procs for 1000 steps with 2000 atoms Performance: 10.367 ns/day, 2.315 hours/ns, 119.983 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0836 | 8.0836 | 8.0836 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070953 | 0.070953 | 0.070953 | 0.0 | 0.85 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16815 | 0.16815 | 0.16815 | 0.0 | 2.02 Other | | 0.01181 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412 ave 5412 max 5412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273236 ave 273236 max 273236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273236 Ave neighs/atom = 136.618 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.844290913959, Press = 2.56794961505584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16003.368 -16003.368 -16092.507 -16092.507 344.97647 344.97647 36148.303 36148.303 1134.4355 1134.4355 43000 -16007.029 -16007.029 -16093.156 -16093.156 333.31889 333.31889 36183.738 36183.738 -893.61033 -893.61033 Loop time of 8.51569 on 1 procs for 1000 steps with 2000 atoms Performance: 10.146 ns/day, 2.365 hours/ns, 117.430 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3649 | 8.3649 | 8.3649 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031443 | 0.031443 | 0.031443 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10762 | 0.10762 | 0.10762 | 0.0 | 1.26 Other | | 0.01171 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412 ave 5412 max 5412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273334 ave 273334 max 273334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273334 Ave neighs/atom = 136.667 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.89387522806, Press = -0.711634522772861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16007.029 -16007.029 -16093.156 -16093.156 333.31889 333.31889 36183.738 36183.738 -893.61033 -893.61033 44000 -16003.793 -16003.793 -16090.137 -16090.137 334.15875 334.15875 36170.425 36170.425 -94.948746 -94.948746 Loop time of 7.99638 on 1 procs for 1000 steps with 2000 atoms Performance: 10.805 ns/day, 2.221 hours/ns, 125.057 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7869 | 7.7869 | 7.7869 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03037 | 0.03037 | 0.03037 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14765 | 0.14765 | 0.14765 | 0.0 | 1.85 Other | | 0.03146 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5411 ave 5411 max 5411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273408 ave 273408 max 273408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273408 Ave neighs/atom = 136.704 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.97012925161, Press = 4.12860187748095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16003.793 -16003.793 -16090.137 -16090.137 334.15875 334.15875 36170.425 36170.425 -94.948746 -94.948746 45000 -16007.406 -16007.406 -16092.228 -16092.228 328.26623 328.26623 36121.335 36121.335 2160.215 2160.215 Loop time of 7.43795 on 1 procs for 1000 steps with 2000 atoms Performance: 11.616 ns/day, 2.066 hours/ns, 134.446 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2676 | 7.2676 | 7.2676 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05003 | 0.05003 | 0.05003 | 0.0 | 0.67 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10895 | 0.10895 | 0.10895 | 0.0 | 1.46 Other | | 0.01136 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273318 ave 273318 max 273318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273318 Ave neighs/atom = 136.659 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.957932812545, Press = 0.540141055765229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16007.406 -16007.406 -16092.228 -16092.228 328.26623 328.26623 36121.335 36121.335 2160.215 2160.215 46000 -16004.871 -16004.871 -16092.244 -16092.244 338.14373 338.14373 36184.344 36184.344 -951.74993 -951.74993 Loop time of 7.39117 on 1 procs for 1000 steps with 2000 atoms Performance: 11.690 ns/day, 2.053 hours/ns, 135.297 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1313 | 7.1313 | 7.1313 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089953 | 0.089953 | 0.089953 | 0.0 | 1.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15851 | 0.15851 | 0.15851 | 0.0 | 2.14 Other | | 0.01142 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422 ave 5422 max 5422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273528 ave 273528 max 273528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273528 Ave neighs/atom = 136.764 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.917071770089, Press = 1.38421277611506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16004.871 -16004.871 -16092.244 -16092.244 338.14373 338.14373 36184.344 36184.344 -951.74993 -951.74993 47000 -16003.67 -16003.67 -16089.896 -16089.896 333.70437 333.70437 36145.792 36145.792 1098.3146 1098.3146 Loop time of 6.85457 on 1 procs for 1000 steps with 2000 atoms Performance: 12.605 ns/day, 1.904 hours/ns, 145.888 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7046 | 6.7046 | 6.7046 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050068 | 0.050068 | 0.050068 | 0.0 | 0.73 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.08846 | 0.08846 | 0.08846 | 0.0 | 1.29 Other | | 0.01146 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5405 ave 5405 max 5405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273214 ave 273214 max 273214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273214 Ave neighs/atom = 136.607 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.923700203465, Press = 1.25949138397016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16003.67 -16003.67 -16089.896 -16089.896 333.70437 333.70437 36145.792 36145.792 1098.3146 1098.3146 48000 -16009.804 -16009.804 -16094.792 -16094.792 328.91388 328.91388 36158.969 36158.969 120.85174 120.85174 Loop time of 7.55185 on 1 procs for 1000 steps with 2000 atoms Performance: 11.441 ns/day, 2.098 hours/ns, 132.418 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.381 | 7.381 | 7.381 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030125 | 0.030125 | 0.030125 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12932 | 0.12932 | 0.12932 | 0.0 | 1.71 Other | | 0.01138 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273516 ave 273516 max 273516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273516 Ave neighs/atom = 136.758 Neighbor list builds = 0 Dangerous builds = 0 if "${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