# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.252865672111511*${_u_distance} variable latticeconst_converted equal 5.252865672111511*1 lattice fcc ${latticeconst_converted} lattice fcc 5.25286567211151 Lattice spacing in x,y,z = 5.25287 5.25287 5.25287 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.5287 52.5287 52.5287) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000351906 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim Morse_QuinticSmoothed_Jelinek_1972_Ar__MO_908645784389_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ar mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 144940.209626461 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144940.209626461/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144940.209626461/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 144940.209626461/(1*1*${_u_distance}) variable V0_metal equal 144940.209626461/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 144940.209626461*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 144940.209626461 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -243.77408 -243.77408 -374.63018 -374.63018 253.15 253.15 144940.21 144940.21 964.32682 964.32682 1000 -97.871717 -97.871717 -220.46545 -220.46545 237.16589 237.16589 192455.86 192455.86 1261.122 1261.122 Loop time of 16.5429 on 1 procs for 1000 steps with 4000 atoms Performance: 5.223 ns/day, 4.595 hours/ns, 60.449 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.691 | 15.691 | 15.691 | 0.0 | 94.85 Neigh | 0.37744 | 0.37744 | 0.37744 | 0.0 | 2.28 Comm | 0.12198 | 0.12198 | 0.12198 | 0.0 | 0.74 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.33426 | 0.33426 | 0.33426 | 0.0 | 2.02 Other | | 0.01829 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 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: 357446 ave 357446 max 357446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357446 Ave neighs/atom = 89.3615 Neighbor list builds = 14 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -97.871717 -97.871717 -220.46545 -220.46545 237.16589 237.16589 192455.86 192455.86 1261.122 1261.122 2000 -34.696323 -34.696323 -165.27953 -165.27953 252.62207 252.62207 249092.99 249092.99 670.60634 670.60634 Loop time of 11.342 on 1 procs for 1000 steps with 4000 atoms Performance: 7.618 ns/day, 3.151 hours/ns, 88.168 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.592 | 10.592 | 10.592 | 0.0 | 93.39 Neigh | 0.29769 | 0.29769 | 0.29769 | 0.0 | 2.62 Comm | 0.080134 | 0.080134 | 0.080134 | 0.0 | 0.71 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.33386 | 0.33386 | 0.33386 | 0.0 | 2.94 Other | | 0.03793 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5338 ave 5338 max 5338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280218 ave 280218 max 280218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280218 Ave neighs/atom = 70.0545 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -34.696323 -34.696323 -165.27953 -165.27953 252.62207 252.62207 249092.99 249092.99 670.60634 670.60634 3000 -5.5463928 -5.5463928 -136.23148 -136.23148 252.81917 252.81917 299995.19 299995.19 437.08418 437.08418 Loop time of 10.8287 on 1 procs for 1000 steps with 4000 atoms Performance: 7.979 ns/day, 3.008 hours/ns, 92.347 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.041 | 10.041 | 10.041 | 0.0 | 92.73 Neigh | 0.36933 | 0.36933 | 0.36933 | 0.0 | 3.41 Comm | 0.056343 | 0.056343 | 0.056343 | 0.0 | 0.52 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.34389 | 0.34389 | 0.34389 | 0.0 | 3.18 Other | | 0.01764 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4875 ave 4875 max 4875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 231282 ave 231282 max 231282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231282 Ave neighs/atom = 57.8205 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.38 | 5.38 | 5.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -5.5463928 -5.5463928 -136.23148 -136.23148 252.81917 252.81917 299995.19 299995.19 437.08418 437.08418 4000 14.62585 14.62585 -117.0311 -117.0311 254.6993 254.6993 354237.3 354237.3 284.98775 284.98775 Loop time of 9.03175 on 1 procs for 1000 steps with 4000 atoms Performance: 9.566 ns/day, 2.509 hours/ns, 110.721 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.352 | 8.352 | 8.352 | 0.0 | 92.47 Neigh | 0.25397 | 0.25397 | 0.25397 | 0.0 | 2.81 Comm | 0.053989 | 0.053989 | 0.053989 | 0.0 | 0.60 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.31406 | 0.31406 | 0.31406 | 0.0 | 3.48 Other | | 0.05766 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4587 ave 4587 max 4587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196956 ave 196956 max 196956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196956 Ave neighs/atom = 49.239 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.38 | 5.38 | 5.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 14.62585 14.62585 -117.0311 -117.0311 254.6993 254.6993 354237.3 354237.3 284.98775 284.98775 5000 26.126792 26.126792 -101.07828 -101.07828 246.08683 246.08683 412278.04 412278.04 224.29707 224.29707 Loop time of 7.9133 on 1 procs for 1000 steps with 4000 atoms Performance: 10.918 ns/day, 2.198 hours/ns, 126.370 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1764 | 7.1764 | 7.1764 | 0.0 | 90.69 Neigh | 0.22511 | 0.22511 | 0.22511 | 0.0 | 2.84 Comm | 0.12185 | 0.12185 | 0.12185 | 0.0 | 1.54 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35268 | 0.35268 | 0.35268 | 0.0 | 4.46 Other | | 0.03722 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4308 ave 4308 max 4308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168538 ave 168538 max 168538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168538 Ave neighs/atom = 42.1345 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 245.511624151345, Press = 215.120335664052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.384 | 5.384 | 5.384 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 26.126792 26.126792 -101.07828 -101.07828 246.08683 246.08683 412278.04 412278.04 224.29707 224.29707 6000 41.417994 41.417994 -88.181937 -88.181937 250.71985 250.71985 480209.82 480209.82 214.58497 214.58497 Loop time of 7.21611 on 1 procs for 1000 steps with 4000 atoms Performance: 11.973 ns/day, 2.004 hours/ns, 138.579 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6875 | 6.6875 | 6.6875 | 0.0 | 92.67 Neigh | 0.21313 | 0.21313 | 0.21313 | 0.0 | 2.95 Comm | 0.030191 | 0.030191 | 0.030191 | 0.0 | 0.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2485 | 0.2485 | 0.2485 | 0.0 | 3.44 Other | | 0.03677 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 145516 ave 145516 max 145516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145516 Ave neighs/atom = 36.379 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.379201008817, Press = 228.027967180811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.389 | 5.389 | 5.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 41.417994 41.417994 -88.181937 -88.181937 250.71985 250.71985 480209.82 480209.82 214.58497 214.58497 7000 55.463155 55.463155 -76.749134 -76.749134 255.77364 255.77364 560250.41 560250.41 187.34179 187.34179 Loop time of 5.29438 on 1 procs for 1000 steps with 4000 atoms Performance: 16.319 ns/day, 1.471 hours/ns, 188.879 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8165 | 4.8165 | 4.8165 | 0.0 | 90.97 Neigh | 0.21796 | 0.21796 | 0.21796 | 0.0 | 4.12 Comm | 0.048538 | 0.048538 | 0.048538 | 0.0 | 0.92 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19503 | 0.19503 | 0.19503 | 0.0 | 3.68 Other | | 0.01636 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3812 ave 3812 max 3812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125596 ave 125596 max 125596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125596 Ave neighs/atom = 31.399 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.808108708659, Press = 215.731859892582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.394 | 5.394 | 5.394 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 55.463155 55.463155 -76.749134 -76.749134 255.77364 255.77364 560250.41 560250.41 187.34179 187.34179 8000 64.69164 64.69164 -65.464363 -65.464363 251.79561 251.79561 654130.94 654130.94 164.60134 164.60134 Loop time of 5.19287 on 1 procs for 1000 steps with 4000 atoms Performance: 16.638 ns/day, 1.442 hours/ns, 192.572 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6343 | 4.6343 | 4.6343 | 0.0 | 89.24 Neigh | 0.19674 | 0.19674 | 0.19674 | 0.0 | 3.79 Comm | 0.028271 | 0.028271 | 0.028271 | 0.0 | 0.54 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31716 | 0.31716 | 0.31716 | 0.0 | 6.11 Other | | 0.01634 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3526 ave 3526 max 3526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108002 ave 108002 max 108002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108002 Ave neighs/atom = 27.0005 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.986647027456, Press = 203.22646146953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.4 | 5.4 | 5.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 64.69164 64.69164 -65.464363 -65.464363 251.79561 251.79561 654130.94 654130.94 164.60134 164.60134 9000 72.73612 72.73612 -58.311423 -58.311423 253.52036 253.52036 763737.41 763737.41 138.86679 138.86679 Loop time of 5.33271 on 1 procs for 1000 steps with 4000 atoms Performance: 16.202 ns/day, 1.481 hours/ns, 187.522 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5663 | 4.5663 | 4.5663 | 0.0 | 85.63 Neigh | 0.25741 | 0.25741 | 0.25741 | 0.0 | 4.83 Comm | 0.067415 | 0.067415 | 0.067415 | 0.0 | 1.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3855 | 0.3855 | 0.3855 | 0.0 | 7.23 Other | | 0.05607 | | | 1.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3370 ave 3370 max 3370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92346 ave 92346 max 92346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92346 Ave neighs/atom = 23.0865 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.009844529617, Press = 190.913950214467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.406 | 5.406 | 5.406 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 72.73612 72.73612 -58.311423 -58.311423 253.52036 253.52036 763737.41 763737.41 138.86679 138.86679 10000 80.310588 80.310588 -49.78788 -49.78788 251.68431 251.68431 891635.21 891635.21 118.29702 118.29702 Loop time of 4.40605 on 1 procs for 1000 steps with 4000 atoms Performance: 19.609 ns/day, 1.224 hours/ns, 226.960 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.856 | 3.856 | 3.856 | 0.0 | 87.52 Neigh | 0.20925 | 0.20925 | 0.20925 | 0.0 | 4.75 Comm | 0.025216 | 0.025216 | 0.025216 | 0.0 | 0.57 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.27686 | 0.27686 | 0.27686 | 0.0 | 6.28 Other | | 0.0387 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3144 ave 3144 max 3144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79682 ave 79682 max 79682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79682 Ave neighs/atom = 19.9205 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.013851064492, Press = 179.42925986835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.406 | 5.406 | 5.406 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 80.310588 80.310588 -49.78788 -49.78788 251.68431 251.68431 891635.21 891635.21 118.29702 118.29702 11000 87.444754 87.444754 -42.542238 -42.542238 251.46865 251.46865 1043157.2 1043157.2 109.45421 109.45421 Loop time of 3.22261 on 1 procs for 1000 steps with 4000 atoms Performance: 26.811 ns/day, 0.895 hours/ns, 310.307 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.667 | 2.667 | 2.667 | 0.0 | 82.76 Neigh | 0.14305 | 0.14305 | 0.14305 | 0.0 | 4.44 Comm | 0.063493 | 0.063493 | 0.063493 | 0.0 | 1.97 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33348 | 0.33348 | 0.33348 | 0.0 | 10.35 Other | | 0.01558 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3004 ave 3004 max 3004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 17.0925 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.025306874549, Press = 169.167450607709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.413 | 5.413 | 5.413 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 87.444754 87.444754 -42.542238 -42.542238 251.46865 251.46865 1043157.2 1043157.2 109.45421 109.45421 12000 92.484937 92.484937 -38.491911 -38.491911 253.38359 253.38359 1222910.1 1222910.1 94.323296 94.323296 Loop time of 3.42971 on 1 procs for 1000 steps with 4000 atoms Performance: 25.192 ns/day, 0.953 hours/ns, 291.570 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8396 | 2.8396 | 2.8396 | 0.0 | 82.80 Neigh | 0.21769 | 0.21769 | 0.21769 | 0.0 | 6.35 Comm | 0.042508 | 0.042508 | 0.042508 | 0.0 | 1.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31459 | 0.31459 | 0.31459 | 0.0 | 9.17 Other | | 0.01525 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2829 ave 2829 max 2829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 59014 ave 59014 max 59014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59014 Ave neighs/atom = 14.7535 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.966345960214, Press = 159.843364207481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.429 | 5.429 | 5.429 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 92.484937 92.484937 -38.491911 -38.491911 253.38359 253.38359 1222910.1 1222910.1 94.323296 94.323296 13000 96.793302 96.793302 -33.085057 -33.085057 251.25849 251.25849 1438214.3 1438214.3 84.716894 84.716894 Loop time of 3.18217 on 1 procs for 1000 steps with 4000 atoms Performance: 27.151 ns/day, 0.884 hours/ns, 314.251 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5994 | 2.5994 | 2.5994 | 0.0 | 81.69 Neigh | 0.17161 | 0.17161 | 0.17161 | 0.0 | 5.39 Comm | 0.021975 | 0.021975 | 0.021975 | 0.0 | 0.69 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35386 | 0.35386 | 0.35386 | 0.0 | 11.12 Other | | 0.03534 | | | 1.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2669 ave 2669 max 2669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50716 ave 50716 max 50716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50716 Ave neighs/atom = 12.679 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.983682527786, Press = 151.382721661528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.437 | 5.437 | 5.437 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 96.793302 96.793302 -33.085057 -33.085057 251.25849 251.25849 1438214.3 1438214.3 84.716894 84.716894 14000 102.07507 102.07507 -28.615002 -28.615002 252.82882 252.82882 1687071.5 1687071.5 70.405082 70.405082 Loop time of 2.82576 on 1 procs for 1000 steps with 4000 atoms Performance: 30.576 ns/day, 0.785 hours/ns, 353.888 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3951 | 2.3951 | 2.3951 | 0.0 | 84.76 Neigh | 0.12106 | 0.12106 | 0.12106 | 0.0 | 4.28 Comm | 0.040231 | 0.040231 | 0.040231 | 0.0 | 1.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23423 | 0.23423 | 0.23423 | 0.0 | 8.29 Other | | 0.03509 | | | 1.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2500 ave 2500 max 2500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43392 ave 43392 max 43392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43392 Ave neighs/atom = 10.848 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.985725201169, Press = 143.167678911099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.447 | 5.447 | 5.447 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 102.07507 102.07507 -28.615002 -28.615002 252.82882 252.82882 1687071.5 1687071.5 70.405082 70.405082 15000 106.11879 106.11879 -24.76344 -24.76344 253.20055 253.20055 1981546.8 1981546.8 61.860279 61.860279 Loop time of 2.47171 on 1 procs for 1000 steps with 4000 atoms Performance: 34.956 ns/day, 0.687 hours/ns, 404.578 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9812 | 1.9812 | 1.9812 | 0.0 | 80.15 Neigh | 0.10083 | 0.10083 | 0.10083 | 0.0 | 4.08 Comm | 0.019528 | 0.019528 | 0.019528 | 0.0 | 0.79 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33536 | 0.33536 | 0.33536 | 0.0 | 13.57 Other | | 0.03478 | | | 1.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2358 ave 2358 max 2358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36864 ave 36864 max 36864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36864 Ave neighs/atom = 9.216 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.027898315752, Press = 135.601465579059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.457 | 5.457 | 5.457 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 106.11879 106.11879 -24.76344 -24.76344 253.20055 253.20055 1981546.8 1981546.8 61.860279 61.860279 16000 109.08496 109.08496 -20.851197 -20.851197 251.3703 251.3703 2329504.5 2329504.5 54.616667 54.616667 Loop time of 2.13556 on 1 procs for 1000 steps with 4000 atoms Performance: 40.458 ns/day, 0.593 hours/ns, 468.261 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7118 | 1.7118 | 1.7118 | 0.0 | 80.16 Neigh | 0.096122 | 0.096122 | 0.096122 | 0.0 | 4.50 Comm | 0.018698 | 0.018698 | 0.018698 | 0.0 | 0.88 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27439 | 0.27439 | 0.27439 | 0.0 | 12.85 Other | | 0.03449 | | | 1.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2259 ave 2259 max 2259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31924 ave 31924 max 31924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31924 Ave neighs/atom = 7.981 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.911681190504, Press = 128.583268064105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.479 | 5.479 | 5.479 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 109.08496 109.08496 -20.851197 -20.851197 251.3703 251.3703 2329504.5 2329504.5 54.616667 54.616667 17000 111.2875 111.2875 -18.414347 -18.414347 250.91702 250.91702 2739749.1 2739749.1 46.702595 46.702595 Loop time of 1.95694 on 1 procs for 1000 steps with 4000 atoms Performance: 44.151 ns/day, 0.544 hours/ns, 511.002 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5067 | 1.5067 | 1.5067 | 0.0 | 76.99 Neigh | 0.12235 | 0.12235 | 0.12235 | 0.0 | 6.25 Comm | 0.058059 | 0.058059 | 0.058059 | 0.0 | 2.97 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25536 | 0.25536 | 0.25536 | 0.0 | 13.05 Other | | 0.01447 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2106 ave 2106 max 2106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27036 ave 27036 max 27036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27036 Ave neighs/atom = 6.759 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.882630595524, Press = 122.056911707747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 111.2875 111.2875 -18.414347 -18.414347 250.91702 250.91702 2739749.1 2739749.1 46.702595 46.702595 18000 114.75221 114.75221 -16.092064 -16.092064 253.12712 253.12712 3226460.7 3226460.7 39.99104 39.99104 Loop time of 1.82832 on 1 procs for 1000 steps with 4000 atoms Performance: 47.256 ns/day, 0.508 hours/ns, 546.950 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4317 | 1.4317 | 1.4317 | 0.0 | 78.31 Neigh | 0.089857 | 0.089857 | 0.089857 | 0.0 | 4.91 Comm | 0.017214 | 0.017214 | 0.017214 | 0.0 | 0.94 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27506 | 0.27506 | 0.27506 | 0.0 | 15.04 Other | | 0.01444 | | | 0.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1967 ave 1967 max 1967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23150 ave 23150 max 23150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23150 Ave neighs/atom = 5.7875 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.919094072772, Press = 116.035863493076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.517 | 5.517 | 5.517 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 114.75221 114.75221 -16.092064 -16.092064 253.12712 253.12712 3226460.7 3226460.7 39.99104 39.99104 19000 115.96225 115.96225 -14.117203 -14.117203 251.64752 251.64752 3796789.1 3796789.1 33.119532 33.119532 Loop time of 1.61739 on 1 procs for 1000 steps with 4000 atoms Performance: 53.419 ns/day, 0.449 hours/ns, 618.281 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1938 | 1.1938 | 1.1938 | 0.0 | 73.81 Neigh | 0.12405 | 0.12405 | 0.12405 | 0.0 | 7.67 Comm | 0.035965 | 0.035965 | 0.035965 | 0.0 | 2.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25002 | 0.25002 | 0.25002 | 0.0 | 15.46 Other | | 0.0135 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1856 ave 1856 max 1856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19970 ave 19970 max 19970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19970 Ave neighs/atom = 4.9925 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.898779486457, Press = 110.405555867048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.532 | 5.532 | 5.532 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 115.96225 115.96225 -14.117203 -14.117203 251.64752 251.64752 3796789.1 3796789.1 33.119532 33.119532 20000 117.79892 117.79892 -11.628581 -11.628581 250.38627 250.38627 4478927.9 4478927.9 28.962361 28.962361 Loop time of 1.48923 on 1 procs for 1000 steps with 4000 atoms Performance: 58.017 ns/day, 0.414 hours/ns, 671.490 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0541 | 1.0541 | 1.0541 | 0.0 | 70.78 Neigh | 0.083915 | 0.083915 | 0.083915 | 0.0 | 5.63 Comm | 0.015564 | 0.015564 | 0.015564 | 0.0 | 1.05 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31197 | 0.31197 | 0.31197 | 0.0 | 20.95 Other | | 0.02369 | | | 1.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1731 ave 1731 max 1731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17026 ave 17026 max 17026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17026 Ave neighs/atom = 4.2565 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.980926917962, Press = 105.217049731679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.563 | 5.563 | 5.563 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 117.79892 117.79892 -11.628581 -11.628581 250.38627 250.38627 4478927.9 4478927.9 28.962361 28.962361 21000 119.35526 119.35526 -9.5596493 -9.5596493 249.39464 249.39464 5278891.2 5278891.2 25.09547 25.09547 Loop time of 1.40497 on 1 procs for 1000 steps with 4000 atoms Performance: 61.496 ns/day, 0.390 hours/ns, 711.761 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0639 | 1.0639 | 1.0639 | 0.0 | 75.72 Neigh | 0.061213 | 0.061213 | 0.061213 | 0.0 | 4.36 Comm | 0.014882 | 0.014882 | 0.014882 | 0.0 | 1.06 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.25126 | 0.25126 | 0.25126 | 0.0 | 17.88 Other | | 0.01367 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14228 ave 14228 max 14228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14228 Ave neighs/atom = 3.557 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.007604509395, Press = 100.374758544241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.598 | 5.598 | 5.598 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 119.35526 119.35526 -9.5596493 -9.5596493 249.39464 249.39464 5278891.2 5278891.2 25.09547 25.09547 22000 122.7421 122.7421 -8.5775662 -8.5775662 254.0468 254.0468 6225791.8 6225791.8 21.528184 21.528184 Loop time of 1.31805 on 1 procs for 1000 steps with 4000 atoms Performance: 65.551 ns/day, 0.366 hours/ns, 758.698 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95979 | 0.95979 | 0.95979 | 0.0 | 72.82 Neigh | 0.080847 | 0.080847 | 0.080847 | 0.0 | 6.13 Comm | 0.014072 | 0.014072 | 0.014072 | 0.0 | 1.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.21004 | 0.21004 | 0.21004 | 0.0 | 15.94 Other | | 0.05327 | | | 4.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12158 ave 12158 max 12158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12158 Ave neighs/atom = 3.0395 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.987634391626, Press = 95.875643718127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.636 | 5.636 | 5.636 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 122.7421 122.7421 -8.5775662 -8.5775662 254.0468 254.0468 6225791.8 6225791.8 21.528184 21.528184 23000 123.30563 123.30563 -7.4755953 -7.4755953 253.00515 253.00515 7337786.5 7337786.5 18.460889 18.460889 Loop time of 1.28292 on 1 procs for 1000 steps with 4000 atoms Performance: 67.346 ns/day, 0.356 hours/ns, 779.473 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83712 | 0.83712 | 0.83712 | 0.0 | 65.25 Neigh | 0.10275 | 0.10275 | 0.10275 | 0.0 | 8.01 Comm | 0.033961 | 0.033961 | 0.033961 | 0.0 | 2.65 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23543 | 0.23543 | 0.23543 | 0.0 | 18.35 Other | | 0.07363 | | | 5.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1432 ave 1432 max 1432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10472 ave 10472 max 10472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10472 Ave neighs/atom = 2.618 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.973603955567, Press = 91.6743766962845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.679 | 5.679 | 5.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 123.30563 123.30563 -7.4755953 -7.4755953 253.00515 253.00515 7337786.5 7337786.5 18.460889 18.460889 24000 125.13057 125.13057 -6.2675282 -6.2675282 254.19854 254.19854 8647482.8 8647482.8 15.697977 15.697977 Loop time of 1.22349 on 1 procs for 1000 steps with 4000 atoms Performance: 70.618 ns/day, 0.340 hours/ns, 817.334 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68587 | 0.68587 | 0.68587 | 0.0 | 56.06 Neigh | 0.056438 | 0.056438 | 0.056438 | 0.0 | 4.61 Comm | 0.013025 | 0.013025 | 0.013025 | 0.0 | 1.06 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43447 | 0.43447 | 0.43447 | 0.0 | 35.51 Other | | 0.03365 | | | 2.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1316 ave 1316 max 1316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8756 ave 8756 max 8756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8756 Ave neighs/atom = 2.189 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.987329821636, Press = 87.7608462576596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.725 | 5.725 | 5.725 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 125.13057 125.13057 -6.2675282 -6.2675282 254.19854 254.19854 8647482.8 8647482.8 15.697977 15.697977 25000 127.14643 127.14643 -5.0468478 -5.0468478 255.73686 255.73686 10195118 10195118 13.3336 13.3336 Loop time of 1.1242 on 1 procs for 1000 steps with 4000 atoms Performance: 76.854 ns/day, 0.312 hours/ns, 889.518 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64704 | 0.64704 | 0.64704 | 0.0 | 57.56 Neigh | 0.078288 | 0.078288 | 0.078288 | 0.0 | 6.96 Comm | 0.012387 | 0.012387 | 0.012387 | 0.0 | 1.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32312 | 0.32312 | 0.32312 | 0.0 | 28.74 Other | | 0.06333 | | | 5.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1240 ave 1240 max 1240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7264 ave 7264 max 7264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7264 Ave neighs/atom = 1.816 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.009292957829, Press = 84.1165400515007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.775 | 5.775 | 5.775 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 127.14643 127.14643 -5.0468478 -5.0468478 255.73686 255.73686 10195118 10195118 13.3336 13.3336 26000 126.83709 126.83709 -4.5609865 -4.5609865 254.19849 254.19849 12013656 12013656 11.453302 11.453302 Loop time of 1.07257 on 1 procs for 1000 steps with 4000 atoms Performance: 80.554 ns/day, 0.298 hours/ns, 932.337 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65478 | 0.65478 | 0.65478 | 0.0 | 61.05 Neigh | 0.17999 | 0.17999 | 0.17999 | 0.0 | 16.78 Comm | 0.012047 | 0.012047 | 0.012047 | 0.0 | 1.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21265 | 0.21265 | 0.21265 | 0.0 | 19.83 Other | | 0.01307 | | | 1.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1191 ave 1191 max 1191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6252 ave 6252 max 6252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6252 Ave neighs/atom = 1.563 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.043615755114, Press = 80.7139023474056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.86 | 5.86 | 5.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 126.83709 126.83709 -4.5609865 -4.5609865 254.19849 254.19849 12013656 12013656 11.453302 11.453302 27000 128.32309 128.32309 -3.735727 -3.735727 255.47674 255.47674 14148314 14148314 9.749029 9.749029 Loop time of 0.798463 on 1 procs for 1000 steps with 4000 atoms Performance: 108.208 ns/day, 0.222 hours/ns, 1252.406 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47709 | 0.47709 | 0.47709 | 0.0 | 59.75 Neigh | 0.041726 | 0.041726 | 0.041726 | 0.0 | 5.23 Comm | 0.012104 | 0.012104 | 0.012104 | 0.0 | 1.52 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.23448 | 0.23448 | 0.23448 | 0.0 | 29.37 Other | | 0.03303 | | | 4.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1152 ave 1152 max 1152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5202 ave 5202 max 5202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5202 Ave neighs/atom = 1.3005 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.042109055871, Press = 77.5351885715272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.922 | 5.922 | 5.922 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 128.32309 128.32309 -3.735727 -3.735727 255.47674 255.47674 14148314 14148314 9.749029 9.749029 28000 127.99816 127.99816 -2.9477226 -2.9477226 253.32369 253.32369 16663492 16663492 8.2730836 8.2730836 Loop time of 1.02418 on 1 procs for 1000 steps with 4000 atoms Performance: 84.360 ns/day, 0.284 hours/ns, 976.390 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66852 | 0.66852 | 0.66852 | 0.0 | 65.27 Neigh | 0.058422 | 0.058422 | 0.058422 | 0.0 | 5.70 Comm | 0.011494 | 0.011494 | 0.011494 | 0.0 | 1.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25281 | 0.25281 | 0.25281 | 0.0 | 24.68 Other | | 0.0329 | | | 3.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1093 ave 1093 max 1093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4420 ave 4420 max 4420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4420 Ave neighs/atom = 1.105 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.035795310011, Press = 74.565031622565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.024 | 6.024 | 6.024 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 127.99816 127.99816 -2.9477226 -2.9477226 253.32369 253.32369 16663492 16663492 8.2730836 8.2730836 29000 127.93293 127.93293 -2.8916601 -2.8916601 253.08903 253.08903 19622565 19622565 7.0143496 7.0143496 Loop time of 0.691615 on 1 procs for 1000 steps with 4000 atoms Performance: 124.925 ns/day, 0.192 hours/ns, 1445.891 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41714 | 0.41714 | 0.41714 | 0.0 | 60.31 Neigh | 0.039502 | 0.039502 | 0.039502 | 0.0 | 5.71 Comm | 0.010968 | 0.010968 | 0.010968 | 0.0 | 1.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19145 | 0.19145 | 0.19145 | 0.0 | 27.68 Other | | 0.03253 | | | 4.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1018 ave 1018 max 1018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3818 Ave neighs/atom = 0.9545 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.037390259883, Press = 71.7867873433857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.137 | 6.137 | 6.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 127.93293 127.93293 -2.8916601 -2.8916601 253.08903 253.08903 19622565 19622565 7.0143496 7.0143496 30000 129.77694 129.77694 -2.3763294 -2.3763294 255.65946 255.65946 23097938 23097938 6.0524482 6.0524482 Loop time of 0.838808 on 1 procs for 1000 steps with 4000 atoms Performance: 103.003 ns/day, 0.233 hours/ns, 1192.168 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48062 | 0.48062 | 0.48062 | 0.0 | 57.30 Neigh | 0.06103 | 0.06103 | 0.06103 | 0.0 | 7.28 Comm | 0.010576 | 0.010576 | 0.010576 | 0.0 | 1.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27379 | 0.27379 | 0.27379 | 0.0 | 32.64 Other | | 0.01276 | | | 1.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 974 ave 974 max 974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3328 ave 3328 max 3328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3328 Ave neighs/atom = 0.832 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.056357667647, Press = 69.1847462421922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.263 | 6.263 | 6.263 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 129.77694 129.77694 -2.3763294 -2.3763294 255.65946 255.65946 23097938 23097938 6.0524482 6.0524482 31000 126.26745 126.26745 -2.1601089 -2.1601089 248.45182 248.45182 27171315 27171315 4.9860417 4.9860417 Loop time of 0.958823 on 1 procs for 1000 steps with 4000 atoms Performance: 90.110 ns/day, 0.266 hours/ns, 1042.945 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48891 | 0.48891 | 0.48891 | 0.0 | 50.99 Neigh | 0.074469 | 0.074469 | 0.074469 | 0.0 | 7.77 Comm | 0.010299 | 0.010299 | 0.010299 | 0.0 | 1.07 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.32241 | 0.32241 | 0.32241 | 0.0 | 33.63 Other | | 0.06269 | | | 6.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2904 Ave neighs/atom = 0.726 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.029268592441, Press = 66.7441818931084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.401 | 6.401 | 6.401 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 126.26745 126.26745 -2.1601089 -2.1601089 248.45182 248.45182 27171315 27171315 4.9860417 4.9860417 32000 125.47441 125.47441 -1.6888768 -1.6888768 246.00601 246.00601 31955064 31955064 4.1851481 4.1851481 Loop time of 0.928176 on 1 procs for 1000 steps with 4000 atoms Performance: 93.086 ns/day, 0.258 hours/ns, 1077.382 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50719 | 0.50719 | 0.50719 | 0.0 | 54.64 Neigh | 0.045289 | 0.045289 | 0.045289 | 0.0 | 4.88 Comm | 0.0098135 | 0.0098135 | 0.0098135 | 0.0 | 1.06 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.35367 | 0.35367 | 0.35367 | 0.0 | 38.10 Other | | 0.01218 | | | 1.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2408 ave 2408 max 2408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2408 Ave neighs/atom = 0.602 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.998565055518, Press = 64.4539508380553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.553 | 6.553 | 6.553 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 125.47441 125.47441 -1.6888768 -1.6888768 246.00601 246.00601 31955064 31955064 4.1851481 4.1851481 33000 129.54131 129.54131 -1.5401858 -1.5401858 253.58604 253.58604 37579931 37579931 3.674737 3.674737 Loop time of 0.922544 on 1 procs for 1000 steps with 4000 atoms Performance: 93.654 ns/day, 0.256 hours/ns, 1083.959 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51082 | 0.51082 | 0.51082 | 0.0 | 55.37 Neigh | 0.072572 | 0.072572 | 0.072572 | 0.0 | 7.87 Comm | 0.010174 | 0.010174 | 0.010174 | 0.0 | 1.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31631 | 0.31631 | 0.31631 | 0.0 | 34.29 Other | | 0.01263 | | | 1.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 824 ave 824 max 824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2064 Ave neighs/atom = 0.516 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.998121741477, Press = 62.3025634625025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.899 | 6.899 | 6.899 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 129.54131 129.54131 -1.5401858 -1.5401858 253.58604 253.58604 37579931 37579931 3.674737 3.674737 34000 127.40057 127.40057 -1.2860331 -1.2860331 248.95295 248.95295 44193567 44193567 3.0963442 3.0963442 Loop time of 0.679972 on 1 procs for 1000 steps with 4000 atoms Performance: 127.064 ns/day, 0.189 hours/ns, 1470.648 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27908 | 0.27908 | 0.27908 | 0.0 | 41.04 Neigh | 0.075038 | 0.075038 | 0.075038 | 0.0 | 11.04 Comm | 0.0096552 | 0.0096552 | 0.0096552 | 0.0 | 1.42 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.30389 | 0.30389 | 0.30389 | 0.0 | 44.69 Other | | 0.01228 | | | 1.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 776 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1804 ave 1804 max 1804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1804 Ave neighs/atom = 0.451 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.012456893762, Press = 60.2787735179469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.963 | 6.963 | 6.963 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 127.40057 127.40057 -1.2860331 -1.2860331 248.95295 248.95295 44193567 44193567 3.0963442 3.0963442 35000 129.32164 129.32164 -0.94825238 -0.94825238 252.01594 252.01594 51945041 51945041 2.6725904 2.6725904 Loop time of 0.684036 on 1 procs for 1000 steps with 4000 atoms Performance: 126.309 ns/day, 0.190 hours/ns, 1461.911 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32118 | 0.32118 | 0.32118 | 0.0 | 46.95 Neigh | 0.058656 | 0.058656 | 0.058656 | 0.0 | 8.57 Comm | 0.0094161 | 0.0094161 | 0.0094161 | 0.0 | 1.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28271 | 0.28271 | 0.28271 | 0.0 | 41.33 Other | | 0.01204 | | | 1.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 717 ave 717 max 717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1528 ave 1528 max 1528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1528 Ave neighs/atom = 0.382 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.003058343666, Press = 58.3725622406942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.234 | 7.234 | 7.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 129.32164 129.32164 -0.94825238 -0.94825238 252.01594 252.01594 51945041 51945041 2.6725904 2.6725904 36000 132.4895 132.4895 -0.8725902 -0.8725902 257.998 257.998 61053118 61053118 2.3254291 2.3254291 Loop time of 0.713639 on 1 procs for 1000 steps with 4000 atoms Performance: 121.070 ns/day, 0.198 hours/ns, 1401.269 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35623 | 0.35623 | 0.35623 | 0.0 | 49.92 Neigh | 0.1023 | 0.1023 | 0.1023 | 0.0 | 14.34 Comm | 0.0090909 | 0.0090909 | 0.0090909 | 0.0 | 1.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.21402 | 0.21402 | 0.21402 | 0.0 | 29.99 Other | | 0.03196 | | | 4.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 698 ave 698 max 698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1234 ave 1234 max 1234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1234 Ave neighs/atom = 0.3085 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.017030934317, Press = 56.5752117852995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.535 | 7.535 | 7.535 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 132.4895 132.4895 -0.8725902 -0.8725902 257.998 257.998 61053118 61053118 2.3254291 2.3254291 37000 127.71149 127.71149 -0.65345592 -0.65345592 248.33069 248.33069 71728405 71728405 1.9153054 1.9153054 Loop time of 0.471033 on 1 procs for 1000 steps with 4000 atoms Performance: 183.427 ns/day, 0.131 hours/ns, 2122.993 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20858 | 0.20858 | 0.20858 | 0.0 | 44.28 Neigh | 0.087373 | 0.087373 | 0.087373 | 0.0 | 18.55 Comm | 0.0090458 | 0.0090458 | 0.0090458 | 0.0 | 1.92 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.15407 | 0.15407 | 0.15407 | 0.0 | 32.71 Other | | 0.01193 | | | 2.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 643 ave 643 max 643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1086 ave 1086 max 1086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1086 Ave neighs/atom = 0.2715 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.032529214423, Press = 54.8782864217776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.866 | 7.866 | 7.866 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 127.71149 127.71149 -0.65345592 -0.65345592 248.33069 248.33069 71728405 71728405 1.9153054 1.9153054 38000 128.87689 128.87689 -0.64124986 -0.64124986 250.56163 250.56163 84209457 84209457 1.6400366 1.6400366 Loop time of 0.838486 on 1 procs for 1000 steps with 4000 atoms Performance: 103.043 ns/day, 0.233 hours/ns, 1192.626 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4139 | 0.4139 | 0.4139 | 0.0 | 49.36 Neigh | 0.13313 | 0.13313 | 0.13313 | 0.0 | 15.88 Comm | 0.0084779 | 0.0084779 | 0.0084779 | 0.0 | 1.01 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2515 | 0.2515 | 0.2515 | 0.0 | 29.99 Other | | 0.03146 | | | 3.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 596 ave 596 max 596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 960 ave 960 max 960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 960 Ave neighs/atom = 0.24 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.018446103041, Press = 53.2743773833348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.324 | 8.324 | 8.324 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 128.87689 128.87689 -0.64124986 -0.64124986 250.56163 250.56163 84209457 84209457 1.6400366 1.6400366 39000 130.81427 130.81427 -0.65909698 -0.65909698 254.34413 254.34413 98823571 98823571 1.4155662 1.4155662 Loop time of 0.648079 on 1 procs for 1000 steps with 4000 atoms Performance: 133.317 ns/day, 0.180 hours/ns, 1543.021 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2358 | 0.2358 | 0.2358 | 0.0 | 36.38 Neigh | 0.08227 | 0.08227 | 0.08227 | 0.0 | 12.69 Comm | 0.0082276 | 0.0082276 | 0.0082276 | 0.0 | 1.27 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.31054 | 0.31054 | 0.31054 | 0.0 | 47.92 Other | | 0.01119 | | | 1.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 568 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800 Ave neighs/atom = 0.2 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.0006283539, Press = 51.7567555008045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.835 | 8.835 | 8.835 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 130.81427 130.81427 -0.65909698 -0.65909698 254.34413 254.34413 98823571 98823571 1.4155662 1.4155662 40000 130.7988 130.7988 -0.46902727 -0.46902727 253.94652 253.94652 1.1597695e+08 1.1597695e+08 1.209161 1.209161 Loop time of 0.614772 on 1 procs for 1000 steps with 4000 atoms Performance: 140.540 ns/day, 0.171 hours/ns, 1626.619 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24212 | 0.24212 | 0.24212 | 0.0 | 39.38 Neigh | 0.11559 | 0.11559 | 0.11559 | 0.0 | 18.80 Comm | 0.0086844 | 0.0086844 | 0.0086844 | 0.0 | 1.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.2366 | 0.2366 | 0.2366 | 0.0 | 38.49 Other | | 0.01174 | | | 1.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 547 ave 547 max 547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 660 ave 660 max 660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660 Ave neighs/atom = 0.165 Neighbor list builds = 46 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.994206393664, Press = 50.319282825148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.402 | 9.402 | 9.402 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 130.7988 130.7988 -0.46902727 -0.46902727 253.94652 253.94652 1.1597695e+08 1.1597695e+08 1.209161 1.209161 41000 131.88843 131.88843 -0.40829568 -0.40829568 255.93699 255.93699 1.3602397e+08 1.3602397e+08 1.0355265 1.0355265 Loop time of 0.82487 on 1 procs for 1000 steps with 4000 atoms Performance: 104.744 ns/day, 0.229 hours/ns, 1212.312 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29032 | 0.29032 | 0.29032 | 0.0 | 35.20 Neigh | 0.20284 | 0.20284 | 0.20284 | 0.0 | 24.59 Comm | 0.0081668 | 0.0081668 | 0.0081668 | 0.0 | 0.99 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29258 | 0.29258 | 0.29258 | 0.0 | 35.47 Other | | 0.03093 | | | 3.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 519 ave 519 max 519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584 Ave neighs/atom = 0.146 Neighbor list builds = 48 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.971495389394, Press = 48.9560534843932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.03 | 10.03 | 10.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 131.88843 131.88843 -0.40829568 -0.40829568 255.93699 255.93699 1.3602397e+08 1.3602397e+08 1.0355265 1.0355265 42000 131.89482 131.89482 -0.42392932 -0.42392932 255.97959 255.97959 1.5953757e+08 1.5953757e+08 0.88326248 0.88326248 Loop time of 0.555178 on 1 procs for 1000 steps with 4000 atoms Performance: 155.626 ns/day, 0.154 hours/ns, 1801.224 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20621 | 0.20621 | 0.20621 | 0.0 | 37.14 Neigh | 0.17838 | 0.17838 | 0.17838 | 0.0 | 32.13 Comm | 0.0080225 | 0.0080225 | 0.0080225 | 0.0 | 1.45 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15164 | 0.15164 | 0.15164 | 0.0 | 27.31 Other | | 0.0109 | | | 1.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 482 ave 482 max 482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 480 ave 480 max 480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 480 Ave neighs/atom = 0.12 Neighbor list builds = 50 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 159537566.843417 A^3 has become larger than 144940209.626461 A^3. Aborting calculation. Total wall time: 0:02:07