# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.302531145513058*${_u_distance} variable latticeconst_converted equal 3.302531145513058*1 lattice bcc ${latticeconst_converted} lattice bcc 3.30253114551306 Lattice spacing in x,y,z = 3.30253 3.30253 3.30253 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.0253 33.0253 33.0253) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000293016 secs variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouJohnsonWadley_2004_Ta__MO_130046220009_005 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 36019.7559664343 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36019.7559664343/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36019.7559664343/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36019.7559664343/(1*1*${_u_distance}) variable V0_metal equal 36019.7559664343/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36019.7559664343*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36019.7559664343 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 36019.756 36019.756 2552.6572 2552.6572 1000 -16006.713 -16006.713 -16090.998 -16090.998 326.19209 326.19209 36203.48 36203.48 -2466.2945 -2466.2945 Loop time of 10.1035 on 1 procs for 1000 steps with 2000 atoms Performance: 8.552 ns/day, 2.807 hours/ns, 98.976 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.897 | 9.897 | 9.897 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051205 | 0.051205 | 0.051205 | 0.0 | 0.51 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14368 | 0.14368 | 0.14368 | 0.0 | 1.42 Other | | 0.01158 | | | 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16006.713 -16006.713 -16090.998 -16090.998 326.19209 326.19209 36203.48 36203.48 -2466.2945 -2466.2945 2000 -16004.048 -16004.048 -16093.532 -16093.532 346.30951 346.30951 36188.014 36188.014 -1194.4121 -1194.4121 Loop time of 10.6406 on 1 procs for 1000 steps with 2000 atoms Performance: 8.120 ns/day, 2.956 hours/ns, 93.980 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.393 | 10.393 | 10.393 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071244 | 0.071244 | 0.071244 | 0.0 | 0.67 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12453 | 0.12453 | 0.12453 | 0.0 | 1.17 Other | | 0.05152 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273446 ave 273446 max 273446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273446 Ave neighs/atom = 136.723 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16004.048 -16004.048 -16093.532 -16093.532 346.30951 346.30951 36188.014 36188.014 -1194.4121 -1194.4121 3000 -16007.763 -16007.763 -16101.804 -16101.804 363.94848 363.94848 36240.91 36240.91 -4322.7822 -4322.7822 Loop time of 10.6955 on 1 procs for 1000 steps with 2000 atoms Performance: 8.078 ns/day, 2.971 hours/ns, 93.497 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.447 | 10.447 | 10.447 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051716 | 0.051716 | 0.051716 | 0.0 | 0.48 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16462 | 0.16462 | 0.16462 | 0.0 | 1.54 Other | | 0.03173 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273148 ave 273148 max 273148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273148 Ave neighs/atom = 136.574 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16007.763 -16007.763 -16101.804 -16101.804 363.94848 363.94848 36240.91 36240.91 -4322.7822 -4322.7822 4000 -16004.673 -16004.673 -16091.04 -16091.04 334.25054 334.25054 36132.874 36132.874 1735.6709 1735.6709 Loop time of 11.032 on 1 procs for 1000 steps with 2000 atoms Performance: 7.832 ns/day, 3.064 hours/ns, 90.646 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.822 | 10.822 | 10.822 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071131 | 0.071131 | 0.071131 | 0.0 | 0.64 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.10673 | 0.10673 | 0.10673 | 0.0 | 0.97 Other | | 0.03159 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5410 ave 5410 max 5410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272808 ave 272808 max 272808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272808 Ave neighs/atom = 136.404 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16004.673 -16004.673 -16091.04 -16091.04 334.25054 334.25054 36132.874 36132.874 1735.6709 1735.6709 5000 -16009.054 -16009.054 -16092.68 -16092.68 323.64247 323.64247 36183.649 36183.649 -1363.2716 -1363.2716 Loop time of 11.1044 on 1 procs for 1000 steps with 2000 atoms Performance: 7.781 ns/day, 3.085 hours/ns, 90.054 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.836 | 10.836 | 10.836 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091703 | 0.091703 | 0.091703 | 0.0 | 0.83 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16522 | 0.16522 | 0.16522 | 0.0 | 1.49 Other | | 0.01165 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273466 ave 273466 max 273466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273466 Ave neighs/atom = 136.733 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.989791423065, Press = 349.300672812783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16009.054 -16009.054 -16092.68 -16092.68 323.64247 323.64247 36183.649 36183.649 -1363.2716 -1363.2716 6000 -16004.845 -16004.845 -16092.972 -16092.972 341.05962 341.05962 36111.025 36111.025 2527.4225 2527.4225 Loop time of 11.0487 on 1 procs for 1000 steps with 2000 atoms Performance: 7.820 ns/day, 3.069 hours/ns, 90.509 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.728 | 10.728 | 10.728 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081171 | 0.081171 | 0.081171 | 0.0 | 0.73 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20813 | 0.20813 | 0.20813 | 0.0 | 1.88 Other | | 0.03168 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273290 ave 273290 max 273290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273290 Ave neighs/atom = 136.645 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.350843220194, Press = 1.53085399558664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16004.845 -16004.845 -16092.972 -16092.972 341.05962 341.05962 36111.025 36111.025 2527.4225 2527.4225 7000 -16004.45 -16004.45 -16092.581 -16092.581 341.07408 341.07408 36185.899 36185.899 -861.18878 -861.18878 Loop time of 11.1319 on 1 procs for 1000 steps with 2000 atoms Performance: 7.761 ns/day, 3.092 hours/ns, 89.832 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.88 | 10.88 | 10.88 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031698 | 0.031698 | 0.031698 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18774 | 0.18774 | 0.18774 | 0.0 | 1.69 Other | | 0.03193 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273514 ave 273514 max 273514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273514 Ave neighs/atom = 136.757 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.656417199184, Press = 15.3604591178153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16004.45 -16004.45 -16092.581 -16092.581 341.07408 341.07408 36185.899 36185.899 -861.18878 -861.18878 8000 -16006.628 -16006.628 -16093.069 -16093.069 334.53296 334.53296 36131.887 36131.887 1565.6864 1565.6864 Loop time of 11.181 on 1 procs for 1000 steps with 2000 atoms Performance: 7.727 ns/day, 3.106 hours/ns, 89.438 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.869 | 10.869 | 10.869 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031773 | 0.031773 | 0.031773 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24871 | 0.24871 | 0.24871 | 0.0 | 2.22 Other | | 0.03187 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273256 ave 273256 max 273256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273256 Ave neighs/atom = 136.628 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.581294685157, Press = 9.18377722417361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16006.628 -16006.628 -16093.069 -16093.069 334.53296 334.53296 36131.887 36131.887 1565.6864 1565.6864 9000 -16006.045 -16006.045 -16091.34 -16091.34 330.09951 330.09951 36201.497 36201.497 -1910.9911 -1910.9911 Loop time of 11.1215 on 1 procs for 1000 steps with 2000 atoms Performance: 7.769 ns/day, 3.089 hours/ns, 89.916 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.85 | 10.85 | 10.85 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051512 | 0.051512 | 0.051512 | 0.0 | 0.46 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1881 | 0.1881 | 0.1881 | 0.0 | 1.69 Other | | 0.03179 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273530 ave 273530 max 273530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273530 Ave neighs/atom = 136.765 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.148465250751, Press = 5.27549432474498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16006.045 -16006.045 -16091.34 -16091.34 330.09951 330.09951 36201.497 36201.497 -1910.9911 -1910.9911 10000 -16009.227 -16009.227 -16096.218 -16096.218 336.66327 336.66327 36117.651 36117.651 1939.5831 1939.5831 Loop time of 9.44916 on 1 procs for 1000 steps with 2000 atoms Performance: 9.144 ns/day, 2.625 hours/ns, 105.830 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.195 | 9.195 | 9.195 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073669 | 0.073669 | 0.073669 | 0.0 | 0.78 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.16881 | 0.16881 | 0.16881 | 0.0 | 1.79 Other | | 0.01165 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5413 ave 5413 max 5413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273324 ave 273324 max 273324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273324 Ave neighs/atom = 136.662 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.939764156891, Press = 17.4669138944544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16009.227 -16009.227 -16096.218 -16096.218 336.66327 336.66327 36117.651 36117.651 1939.5831 1939.5831 11000 -16007.481 -16007.481 -16092.927 -16092.927 330.68252 330.68252 36208.785 36208.785 -2555.4414 -2555.4414 Loop time of 11.1692 on 1 procs for 1000 steps with 2000 atoms Performance: 7.736 ns/day, 3.103 hours/ns, 89.532 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.837 | 10.837 | 10.837 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051535 | 0.051535 | 0.051535 | 0.0 | 0.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22846 | 0.22846 | 0.22846 | 0.0 | 2.05 Other | | 0.05173 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273496 ave 273496 max 273496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273496 Ave neighs/atom = 136.748 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.4903047675, Press = -12.8853109815494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16007.481 -16007.481 -16092.927 -16092.927 330.68252 330.68252 36208.785 36208.785 -2555.4414 -2555.4414 12000 -16007.395 -16007.395 -16092.995 -16092.995 331.27995 331.27995 36202.626 36202.626 -2394.9182 -2394.9182 Loop time of 10.5045 on 1 procs for 1000 steps with 2000 atoms Performance: 8.225 ns/day, 2.918 hours/ns, 95.198 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.203 | 10.203 | 10.203 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071555 | 0.071555 | 0.071555 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18793 | 0.18793 | 0.18793 | 0.0 | 1.79 Other | | 0.04184 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5415 ave 5415 max 5415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273280 ave 273280 max 273280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273280 Ave neighs/atom = 136.64 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.265264105852, Press = 5.58555429391577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16007.395 -16007.395 -16092.995 -16092.995 331.27995 331.27995 36202.626 36202.626 -2394.9182 -2394.9182 13000 -16009.296 -16009.296 -16092.576 -16092.576 322.30187 322.30187 36158.76 36158.76 202.08971 202.08971 Loop time of 9.01216 on 1 procs for 1000 steps with 2000 atoms Performance: 9.587 ns/day, 2.503 hours/ns, 110.961 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8804 | 8.8804 | 8.8804 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031669 | 0.031669 | 0.031669 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.088561 | 0.088561 | 0.088561 | 0.0 | 0.98 Other | | 0.01145 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424 ave 5424 max 5424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273268 ave 273268 max 273268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273268 Ave neighs/atom = 136.634 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.973572910841, Press = -0.30759252009055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16009.296 -16009.296 -16092.576 -16092.576 322.30187 322.30187 36158.76 36158.76 202.08971 202.08971 14000 -16005.8 -16005.8 -16096.295 -16096.295 350.22717 350.22717 36156.901 36156.901 393.38422 393.38422 Loop time of 10.0003 on 1 procs for 1000 steps with 2000 atoms Performance: 8.640 ns/day, 2.778 hours/ns, 99.997 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7093 | 9.7093 | 9.7093 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11838 | 0.11838 | 0.11838 | 0.0 | 1.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16095 | 0.16095 | 0.16095 | 0.0 | 1.61 Other | | 0.01156 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424 ave 5424 max 5424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273470 ave 273470 max 273470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273470 Ave neighs/atom = 136.735 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.038695981769, Press = 5.09086557385315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16005.8 -16005.8 -16096.295 -16096.295 350.22717 350.22717 36156.901 36156.901 393.38422 393.38422 15000 -16004.881 -16004.881 -16093.53 -16093.53 343.07962 343.07962 36173.432 36173.432 -416.71197 -416.71197 Loop time of 9.94545 on 1 procs for 1000 steps with 2000 atoms Performance: 8.687 ns/day, 2.763 hours/ns, 100.548 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7142 | 9.7142 | 9.7142 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11094 | 0.11094 | 0.11094 | 0.0 | 1.12 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10885 | 0.10885 | 0.10885 | 0.0 | 1.09 Other | | 0.01142 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5402 ave 5402 max 5402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273204 ave 273204 max 273204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273204 Ave neighs/atom = 136.602 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.890616309149, Press = -2.00246350013213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16004.881 -16004.881 -16093.53 -16093.53 343.07962 343.07962 36173.432 36173.432 -416.71197 -416.71197 16000 -16007.876 -16007.876 -16095.091 -16095.091 337.53203 337.53203 36208.564 36208.564 -2522.0767 -2522.0767 Loop time of 9.6149 on 1 procs for 1000 steps with 2000 atoms Performance: 8.986 ns/day, 2.671 hours/ns, 104.005 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4044 | 9.4044 | 9.4044 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05099 | 0.05099 | 0.05099 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14807 | 0.14807 | 0.14807 | 0.0 | 1.54 Other | | 0.0114 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5403 ave 5403 max 5403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273376 ave 273376 max 273376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273376 Ave neighs/atom = 136.688 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.976942390041, Press = 5.8801339577172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16007.876 -16007.876 -16095.091 -16095.091 337.53203 337.53203 36208.564 36208.564 -2522.0767 -2522.0767 17000 -16005.958 -16005.958 -16092.945 -16092.945 336.65114 336.65114 36149.806 36149.806 1029.6652 1029.6652 Loop time of 9.19498 on 1 procs for 1000 steps with 2000 atoms Performance: 9.396 ns/day, 2.554 hours/ns, 108.755 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9441 | 8.9441 | 8.9441 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070823 | 0.070823 | 0.070823 | 0.0 | 0.77 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16838 | 0.16838 | 0.16838 | 0.0 | 1.83 Other | | 0.01168 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273078 ave 273078 max 273078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273078 Ave neighs/atom = 136.539 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.75942977333, Press = 5.23094168529549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16005.958 -16005.958 -16092.945 -16092.945 336.65114 336.65114 36149.806 36149.806 1029.6652 1029.6652 18000 -16005.943 -16005.943 -16089.42 -16089.42 323.06577 323.06577 36189.305 36189.305 -1064.1978 -1064.1978 Loop time of 9.0607 on 1 procs for 1000 steps with 2000 atoms Performance: 9.536 ns/day, 2.517 hours/ns, 110.367 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8603 | 8.8603 | 8.8603 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04064 | 0.04064 | 0.04064 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12815 | 0.12815 | 0.12815 | 0.0 | 1.41 Other | | 0.03157 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5387 ave 5387 max 5387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273398 ave 273398 max 273398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273398 Ave neighs/atom = 136.699 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.669711160607, Press = 3.29204774730198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16005.943 -16005.943 -16089.42 -16089.42 323.06577 323.06577 36189.305 36189.305 -1064.1978 -1064.1978 19000 -16010.718 -16010.718 -16093.503 -16093.503 320.38711 320.38711 36162.862 36162.862 -286.57192 -286.57192 Loop time of 9.04534 on 1 procs for 1000 steps with 2000 atoms Performance: 9.552 ns/day, 2.513 hours/ns, 110.554 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8747 | 8.8747 | 8.8747 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030538 | 0.030538 | 0.030538 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12817 | 0.12817 | 0.12817 | 0.0 | 1.42 Other | | 0.0119 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412 ave 5412 max 5412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273438 ave 273438 max 273438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273438 Ave neighs/atom = 136.719 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.532448480856, Press = 0.517969608350586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16010.718 -16010.718 -16093.503 -16093.503 320.38711 320.38711 36162.862 36162.862 -286.57192 -286.57192 20000 -16004.295 -16004.295 -16092.037 -16092.037 339.57054 339.57054 36135.727 36135.727 1418.6653 1418.6653 Loop time of 10.1185 on 1 procs for 1000 steps with 2000 atoms Performance: 8.539 ns/day, 2.811 hours/ns, 98.829 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8588 | 9.8588 | 9.8588 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050704 | 0.050704 | 0.050704 | 0.0 | 0.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16737 | 0.16737 | 0.16737 | 0.0 | 1.65 Other | | 0.04162 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5415 ave 5415 max 5415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273400 ave 273400 max 273400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273400 Ave neighs/atom = 136.7 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.515400809941, Press = 7.22731457092481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16004.295 -16004.295 -16092.037 -16092.037 339.57054 339.57054 36135.727 36135.727 1418.6653 1418.6653 21000 -16008.469 -16008.469 -16091.806 -16091.806 322.52019 322.52019 36205.317 36205.317 -2361.4842 -2361.4842 Loop time of 9.41297 on 1 procs for 1000 steps with 2000 atoms Performance: 9.179 ns/day, 2.615 hours/ns, 106.236 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1931 | 9.1931 | 9.1931 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030568 | 0.030568 | 0.030568 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17762 | 0.17762 | 0.17762 | 0.0 | 1.89 Other | | 0.01165 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273484 ave 273484 max 273484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273484 Ave neighs/atom = 136.742 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.609126073363, Press = -1.36688943267259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16008.469 -16008.469 -16091.806 -16091.806 322.52019 322.52019 36205.317 36205.317 -2361.4842 -2361.4842 22000 -16004.961 -16004.961 -16094.178 -16094.178 345.27819 345.27819 36126.36 36126.36 2004.0353 2004.0353 Loop time of 9.47094 on 1 procs for 1000 steps with 2000 atoms Performance: 9.123 ns/day, 2.631 hours/ns, 105.586 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2107 | 9.2107 | 9.2107 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070694 | 0.070694 | 0.070694 | 0.0 | 0.75 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15794 | 0.15794 | 0.15794 | 0.0 | 1.67 Other | | 0.03154 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416 ave 5416 max 5416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273266 ave 273266 max 273266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273266 Ave neighs/atom = 136.633 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.778393008286, Press = 4.28588760203406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16004.961 -16004.961 -16094.178 -16094.178 345.27819 345.27819 36126.36 36126.36 2004.0353 2004.0353 23000 -16009.465 -16009.465 -16093.14 -16093.14 323.83023 323.83023 36183.172 36183.172 -1149.7826 -1149.7826 Loop time of 8.17269 on 1 procs for 1000 steps with 2000 atoms Performance: 10.572 ns/day, 2.270 hours/ns, 122.359 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9217 | 7.9217 | 7.9217 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050591 | 0.050591 | 0.050591 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18878 | 0.18878 | 0.18878 | 0.0 | 2.31 Other | | 0.01159 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273366 ave 273366 max 273366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273366 Ave neighs/atom = 136.683 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.770836068165, Press = 0.287912171174045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16009.465 -16009.465 -16093.14 -16093.14 323.83023 323.83023 36183.172 36183.172 -1149.7826 -1149.7826 24000 -16008.619 -16008.619 -16092.683 -16092.683 325.33593 325.33593 36152.239 36152.239 490.28179 490.28179 Loop time of 8.38083 on 1 procs for 1000 steps with 2000 atoms Performance: 10.309 ns/day, 2.328 hours/ns, 119.320 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1916 | 8.1916 | 8.1916 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030854 | 0.030854 | 0.030854 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14702 | 0.14702 | 0.14702 | 0.0 | 1.75 Other | | 0.01135 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412 ave 5412 max 5412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273348 ave 273348 max 273348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273348 Ave neighs/atom = 136.674 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.93191229546, Press = 3.93396232474084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16008.619 -16008.619 -16092.683 -16092.683 325.33593 325.33593 36152.239 36152.239 490.28179 490.28179 25000 -16005.923 -16005.923 -16091.979 -16091.979 333.04646 333.04646 36160.835 36160.835 271.48069 271.48069 Loop time of 9.2659 on 1 procs for 1000 steps with 2000 atoms Performance: 9.325 ns/day, 2.574 hours/ns, 107.923 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0142 | 9.0142 | 9.0142 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11103 | 0.11103 | 0.11103 | 0.0 | 1.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1291 | 0.1291 | 0.1291 | 0.0 | 1.39 Other | | 0.01151 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5393 ave 5393 max 5393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273462 ave 273462 max 273462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273462 Ave neighs/atom = 136.731 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.950998587476, Press = -0.565621298541727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16005.923 -16005.923 -16091.979 -16091.979 333.04646 333.04646 36160.835 36160.835 271.48069 271.48069 26000 -16010.17 -16010.17 -16094.216 -16094.216 325.26675 325.26675 36170.551 36170.551 -559.9862 -559.9862 Loop time of 9.11044 on 1 procs for 1000 steps with 2000 atoms Performance: 9.484 ns/day, 2.531 hours/ns, 109.764 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9196 | 8.9196 | 8.9196 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030926 | 0.030926 | 0.030926 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14844 | 0.14844 | 0.14844 | 0.0 | 1.63 Other | | 0.01141 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273340 ave 273340 max 273340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273340 Ave neighs/atom = 136.67 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.86860060076, Press = 2.40249745872422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16010.17 -16010.17 -16094.216 -16094.216 325.26675 325.26675 36170.551 36170.551 -559.9862 -559.9862 27000 -16006.493 -16006.493 -16091.7 -16091.7 329.75809 329.75809 36144.606 36144.606 926.35256 926.35256 Loop time of 8.27057 on 1 procs for 1000 steps with 2000 atoms Performance: 10.447 ns/day, 2.297 hours/ns, 120.911 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0607 | 8.0607 | 8.0607 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050446 | 0.050446 | 0.050446 | 0.0 | 0.61 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.148 | 0.148 | 0.148 | 0.0 | 1.79 Other | | 0.01142 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5404 ave 5404 max 5404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273358 ave 273358 max 273358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273358 Ave neighs/atom = 136.679 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.839372550279, Press = -0.0835101016115777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16006.493 -16006.493 -16091.7 -16091.7 329.75809 329.75809 36144.606 36144.606 926.35256 926.35256 28000 -16001.721 -16001.721 -16090.851 -16090.851 344.9423 344.9423 36206.587 36206.587 -1652.6081 -1652.6081 Loop time of 9.34112 on 1 procs for 1000 steps with 2000 atoms Performance: 9.249 ns/day, 2.595 hours/ns, 107.054 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0606 | 9.0606 | 9.0606 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050716 | 0.050716 | 0.050716 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19827 | 0.19827 | 0.19827 | 0.0 | 2.12 Other | | 0.03151 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419 ave 5419 max 5419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273500 ave 273500 max 273500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273500 Ave neighs/atom = 136.75 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.936629145872, Press = 1.55616649712863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16001.721 -16001.721 -16090.851 -16090.851 344.9423 344.9423 36206.587 36206.587 -1652.6081 -1652.6081 29000 -16007.884 -16007.884 -16091.965 -16091.965 325.40248 325.40248 36172.816 36172.816 -365.85137 -365.85137 Loop time of 8.64609 on 1 procs for 1000 steps with 2000 atoms Performance: 9.993 ns/day, 2.402 hours/ns, 115.659 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3987 | 8.3987 | 8.3987 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050523 | 0.050523 | 0.050523 | 0.0 | 0.58 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16529 | 0.16529 | 0.16529 | 0.0 | 1.91 Other | | 0.03155 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5413 ave 5413 max 5413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273190 ave 273190 max 273190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273190 Ave neighs/atom = 136.595 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.938502191889, Press = 0.942699423664012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16007.884 -16007.884 -16091.965 -16091.965 325.40248 325.40248 36172.816 36172.816 -365.85137 -365.85137 30000 -16006.024 -16006.024 -16091.515 -16091.515 330.85863 330.85863 36127.104 36127.104 2106.2655 2106.2655 Loop time of 7.24648 on 1 procs for 1000 steps with 2000 atoms Performance: 11.923 ns/day, 2.013 hours/ns, 137.998 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0726 | 7.0726 | 7.0726 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030561 | 0.030561 | 0.030561 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13191 | 0.13191 | 0.13191 | 0.0 | 1.82 Other | | 0.01135 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5407 ave 5407 max 5407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273364 ave 273364 max 273364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273364 Ave neighs/atom = 136.682 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.021028332034, Press = 1.22685005274495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16006.024 -16006.024 -16091.515 -16091.515 330.85863 330.85863 36127.104 36127.104 2106.2655 2106.2655 31000 -16007.97 -16007.97 -16091.283 -16091.283 322.43121 322.43121 36211.307 36211.307 -2397.0214 -2397.0214 Loop time of 8.16324 on 1 procs for 1000 steps with 2000 atoms Performance: 10.584 ns/day, 2.268 hours/ns, 122.500 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9537 | 7.9537 | 7.9537 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050525 | 0.050525 | 0.050525 | 0.0 | 0.62 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12763 | 0.12763 | 0.12763 | 0.0 | 1.56 Other | | 0.03139 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5405 ave 5405 max 5405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273414 ave 273414 max 273414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273414 Ave neighs/atom = 136.707 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.939781524711, Press = 0.496837641714381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16007.97 -16007.97 -16091.283 -16091.283 322.43121 322.43121 36211.307 36211.307 -2397.0214 -2397.0214 32000 -16008.266 -16008.266 -16093.272 -16093.272 328.98108 328.98108 36165.728 36165.728 -163.9057 -163.9057 Loop time of 9.34866 on 1 procs for 1000 steps with 2000 atoms Performance: 9.242 ns/day, 2.597 hours/ns, 106.967 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0985 | 9.0985 | 9.0985 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070734 | 0.070734 | 0.070734 | 0.0 | 0.76 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14806 | 0.14806 | 0.14806 | 0.0 | 1.58 Other | | 0.03133 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5413 ave 5413 max 5413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273314 ave 273314 max 273314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273314 Ave neighs/atom = 136.657 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.931711180697, Press = 2.91701268793592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16008.266 -16008.266 -16093.272 -16093.272 328.98108 328.98108 36165.728 36165.728 -163.9057 -163.9057 33000 -16006.429 -16006.429 -16092.966 -16092.966 334.90845 334.90845 36140.756 36140.756 1279.6647 1279.6647 Loop time of 8.49724 on 1 procs for 1000 steps with 2000 atoms Performance: 10.168 ns/day, 2.360 hours/ns, 117.685 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2636 | 8.2636 | 8.2636 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053574 | 0.053574 | 0.053574 | 0.0 | 0.63 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16811 | 0.16811 | 0.16811 | 0.0 | 1.98 Other | | 0.01188 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416 ave 5416 max 5416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273250 ave 273250 max 273250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273250 Ave neighs/atom = 136.625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.929074434703, Press = 1.34294649026722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16006.429 -16006.429 -16092.966 -16092.966 334.90845 334.90845 36140.756 36140.756 1279.6647 1279.6647 34000 -16007.678 -16007.678 -16093.318 -16093.318 331.43434 331.43434 36204.621 36204.621 -2327.6436 -2327.6436 Loop time of 8.49009 on 1 procs for 1000 steps with 2000 atoms Performance: 10.177 ns/day, 2.358 hours/ns, 117.784 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3192 | 8.3192 | 8.3192 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030977 | 0.030977 | 0.030977 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10832 | 0.10832 | 0.10832 | 0.0 | 1.28 Other | | 0.03159 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5411 ave 5411 max 5411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273362 ave 273362 max 273362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273362 Ave neighs/atom = 136.681 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.906275748098, Press = 1.58944360981863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16007.678 -16007.678 -16093.318 -16093.318 331.43434 331.43434 36204.621 36204.621 -2327.6436 -2327.6436 35000 -16005.762 -16005.762 -16092.001 -16092.001 333.75258 333.75258 36082.668 36082.668 4337.4272 4337.4272 Loop time of 8.97474 on 1 procs for 1000 steps with 2000 atoms Performance: 9.627 ns/day, 2.493 hours/ns, 111.424 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.805 | 8.805 | 8.805 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030508 | 0.030508 | 0.030508 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12787 | 0.12787 | 0.12787 | 0.0 | 1.42 Other | | 0.01132 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5404 ave 5404 max 5404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273304 ave 273304 max 273304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273304 Ave neighs/atom = 136.652 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.849966364729, Press = 1.39727631185581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16005.762 -16005.762 -16092.001 -16092.001 333.75258 333.75258 36082.668 36082.668 4337.4272 4337.4272 36000 -16009.168 -16009.168 -16091.514 -16091.514 318.68718 318.68718 36223.011 36223.011 -2815.523 -2815.523 Loop time of 7.4604 on 1 procs for 1000 steps with 2000 atoms Performance: 11.581 ns/day, 2.072 hours/ns, 134.041 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2606 | 7.2606 | 7.2606 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030738 | 0.030738 | 0.030738 | 0.0 | 0.41 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.15754 | 0.15754 | 0.15754 | 0.0 | 2.11 Other | | 0.01154 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5413 ave 5413 max 5413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273676 ave 273676 max 273676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273676 Ave neighs/atom = 136.838 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.796366152105, Press = 0.717693989289238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16009.168 -16009.168 -16091.514 -16091.514 318.68718 318.68718 36223.011 36223.011 -2815.523 -2815.523 37000 -16009.464 -16009.464 -16095.075 -16095.075 331.32486 331.32486 36132.237 36132.237 1501.8664 1501.8664 Loop time of 8.15987 on 1 procs for 1000 steps with 2000 atoms Performance: 10.588 ns/day, 2.267 hours/ns, 122.551 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9905 | 7.9905 | 7.9905 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050789 | 0.050789 | 0.050789 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087198 | 0.087198 | 0.087198 | 0.0 | 1.07 Other | | 0.03132 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5415 ave 5415 max 5415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273226 ave 273226 max 273226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273226 Ave neighs/atom = 136.613 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.805651074946, Press = 2.04066866917013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16009.464 -16009.464 -16095.075 -16095.075 331.32486 331.32486 36132.237 36132.237 1501.8664 1501.8664 38000 -16004.984 -16004.984 -16092.398 -16092.398 338.3009 338.3009 36165.732 36165.732 -160.44682 -160.44682 Loop time of 8.00963 on 1 procs for 1000 steps with 2000 atoms Performance: 10.787 ns/day, 2.225 hours/ns, 124.850 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7773 | 7.7773 | 7.7773 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05181 | 0.05181 | 0.05181 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16909 | 0.16909 | 0.16909 | 0.0 | 2.11 Other | | 0.01139 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273314 ave 273314 max 273314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273314 Ave neighs/atom = 136.657 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.880109664711, Press = 0.595362024157296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16004.984 -16004.984 -16092.398 -16092.398 338.3009 338.3009 36165.732 36165.732 -160.44682 -160.44682 39000 -16004.881 -16004.881 -16091.024 -16091.024 333.38228 333.38228 36142.492 36142.492 1097.1567 1097.1567 Loop time of 8.6124 on 1 procs for 1000 steps with 2000 atoms Performance: 10.032 ns/day, 2.392 hours/ns, 116.112 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4233 | 8.4233 | 8.4233 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030546 | 0.030546 | 0.030546 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12723 | 0.12723 | 0.12723 | 0.0 | 1.48 Other | | 0.03132 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422 ave 5422 max 5422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273382 ave 273382 max 273382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273382 Ave neighs/atom = 136.691 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.90388859288, Press = 0.0126439445496513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16004.881 -16004.881 -16091.024 -16091.024 333.38228 333.38228 36142.492 36142.492 1097.1567 1097.1567 40000 -16007.189 -16007.189 -16093.82 -16093.82 335.2719 335.2719 36156.478 36156.478 180.9564 180.9564 Loop time of 7.97175 on 1 procs for 1000 steps with 2000 atoms Performance: 10.838 ns/day, 2.214 hours/ns, 125.443 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7819 | 7.7819 | 7.7819 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050708 | 0.050708 | 0.050708 | 0.0 | 0.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12772 | 0.12772 | 0.12772 | 0.0 | 1.60 Other | | 0.01139 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5407 ave 5407 max 5407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273508 ave 273508 max 273508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273508 Ave neighs/atom = 136.754 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.953720242833, Press = 2.78589909425501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16007.189 -16007.189 -16093.82 -16093.82 335.2719 335.2719 36156.478 36156.478 180.9564 180.9564 41000 -16005.841 -16005.841 -16092.332 -16092.332 334.72824 334.72824 36157.637 36157.637 253.96315 253.96315 Loop time of 9.26897 on 1 procs for 1000 steps with 2000 atoms Performance: 9.321 ns/day, 2.575 hours/ns, 107.887 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.069 | 9.069 | 9.069 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050867 | 0.050867 | 0.050867 | 0.0 | 0.55 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.11754 | 0.11754 | 0.11754 | 0.0 | 1.27 Other | | 0.03152 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5421 ave 5421 max 5421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273318 ave 273318 max 273318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273318 Ave neighs/atom = 136.659 Neighbor list builds = 0 Dangerous builds = 0 if "${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" 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 36163.3126983747 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0