# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.368100389838219*${_u_distance} variable latticeconst_converted equal 3.368100389838219*1 lattice bcc ${latticeconst_converted} lattice bcc 3.36810038983822 Lattice spacing in x,y,z = 3.3681 3.3681 3.3681 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.681 33.681 33.681) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000290155 secs variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * V mass 1 ${mass_converted} mass 1 50.9415 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 38208.068427331 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 38208.068427331/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 38208.068427331/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 38208.068427331/(1*1*${_u_distance}) variable V0_metal equal 38208.068427331/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 38208.068427331*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 38208.068427331 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 4 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -43748.71 -43748.71 -43819.289 -43819.289 273.15 273.15 38208.068 38208.068 1973.1365 1973.1365 1000 -44552.716 -44552.716 -44656.978 -44656.978 403.50359 403.50359 37877.607 37877.607 9683.6319 9683.6319 Loop time of 55.2778 on 1 procs for 1000 steps with 2000 atoms Performance: 1.563 ns/day, 15.355 hours/ns, 18.090 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.672 | 53.672 | 53.672 | 0.0 | 97.10 Neigh | 0.97121 | 0.97121 | 0.97121 | 0.0 | 1.76 Comm | 0.35675 | 0.35675 | 0.35675 | 0.0 | 0.65 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.2574 | 0.2574 | 0.2574 | 0.0 | 0.47 Other | | 0.01997 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20065 ave 20065 max 20065 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: 3.81759e+06 ave 3.81759e+06 max 3.81759e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3817594 Ave neighs/atom = 1908.8 Neighbor list builds = 4 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -44552.716 -44552.716 -44656.978 -44656.978 403.50359 403.50359 37877.607 37877.607 9683.6319 9683.6319 2000 -44595.436 -44595.436 -44666.241 -44666.241 274.02168 274.02168 37896.935 37896.935 -940.32672 -940.32672 Loop time of 51.4836 on 1 procs for 1000 steps with 2000 atoms Performance: 1.678 ns/day, 14.301 hours/ns, 19.424 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.914 | 50.914 | 50.914 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33809 | 0.33809 | 0.33809 | 0.0 | 0.66 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.2123 | 0.2123 | 0.2123 | 0.0 | 0.41 Other | | 0.01949 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20038 ave 20038 max 20038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83109e+06 ave 3.83109e+06 max 3.83109e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831092 Ave neighs/atom = 1915.55 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -44595.436 -44595.436 -44666.241 -44666.241 274.02168 274.02168 37896.935 37896.935 -940.32672 -940.32672 3000 -44585.419 -44585.419 -44659.529 -44659.529 286.81321 286.81321 37913.208 37913.208 -5614.9908 -5614.9908 Loop time of 50.0114 on 1 procs for 1000 steps with 2000 atoms Performance: 1.728 ns/day, 13.892 hours/ns, 19.995 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.335 | 49.335 | 49.335 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29146 | 0.29146 | 0.29146 | 0.0 | 0.58 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.32493 | 0.32493 | 0.32493 | 0.0 | 0.65 Other | | 0.0598 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20035 ave 20035 max 20035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82992e+06 ave 3.82992e+06 max 3.82992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829922 Ave neighs/atom = 1914.96 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -44585.419 -44585.419 -44659.529 -44659.529 286.81321 286.81321 37913.208 37913.208 -5614.9908 -5614.9908 4000 -44586.362 -44586.362 -44657.242 -44657.242 274.31331 274.31331 37925.835 37925.835 -9522.0028 -9522.0028 Loop time of 48.7235 on 1 procs for 1000 steps with 2000 atoms Performance: 1.773 ns/day, 13.534 hours/ns, 20.524 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.131 | 48.131 | 48.131 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32634 | 0.32634 | 0.32634 | 0.0 | 0.67 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.22663 | 0.22663 | 0.22663 | 0.0 | 0.47 Other | | 0.03974 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20031 ave 20031 max 20031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82778e+06 ave 3.82778e+06 max 3.82778e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3827776 Ave neighs/atom = 1913.89 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -44586.362 -44586.362 -44657.242 -44657.242 274.31331 274.31331 37925.835 37925.835 -9522.0028 -9522.0028 5000 -44591.972 -44591.972 -44660.477 -44660.477 265.11923 265.11923 37920.914 37920.914 -8623.8528 -8623.8528 Loop time of 47.8992 on 1 procs for 1000 steps with 2000 atoms Performance: 1.804 ns/day, 13.305 hours/ns, 20.877 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.413 | 47.413 | 47.413 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15022 | 0.15022 | 0.15022 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27686 | 0.27686 | 0.27686 | 0.0 | 0.58 Other | | 0.05944 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20015 ave 20015 max 20015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82638e+06 ave 3.82638e+06 max 3.82638e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3826384 Ave neighs/atom = 1913.19 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 268.549745092192, Press = -783.891541499286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -44591.972 -44591.972 -44660.477 -44660.477 265.11923 265.11923 37920.914 37920.914 -8623.8528 -8623.8528 6000 -44583.597 -44583.597 -44654.393 -44654.393 273.9882 273.9882 37897.966 37897.966 1803.1745 1803.1745 Loop time of 43.3148 on 1 procs for 1000 steps with 2000 atoms Performance: 1.995 ns/day, 12.032 hours/ns, 23.087 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.811 | 42.811 | 42.811 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24432 | 0.24432 | 0.24432 | 0.0 | 0.56 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24046 | 0.24046 | 0.24046 | 0.0 | 0.56 Other | | 0.01951 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20005 ave 20005 max 20005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82709e+06 ave 3.82709e+06 max 3.82709e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3827092 Ave neighs/atom = 1913.55 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.312901881894, Press = -41.9892747406569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -44583.597 -44583.597 -44654.393 -44654.393 273.9882 273.9882 37897.966 37897.966 1803.1745 1803.1745 7000 -44591.717 -44591.717 -44660.727 -44660.727 267.07654 267.07654 37915.076 37915.076 -7099.3532 -7099.3532 Loop time of 41.5617 on 1 procs for 1000 steps with 2000 atoms Performance: 2.079 ns/day, 11.545 hours/ns, 24.061 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.081 | 41.081 | 41.081 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22961 | 0.22961 | 0.22961 | 0.0 | 0.55 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23117 | 0.23117 | 0.23117 | 0.0 | 0.56 Other | | 0.01962 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20033 ave 20033 max 20033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82954e+06 ave 3.82954e+06 max 3.82954e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829542 Ave neighs/atom = 1914.77 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.605918661569, Press = -25.7505205238271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -44591.717 -44591.717 -44660.727 -44660.727 267.07654 267.07654 37915.076 37915.076 -7099.3532 -7099.3532 8000 -44586.092 -44586.092 -44656.346 -44656.346 271.89165 271.89165 37905.609 37905.609 -1937.2373 -1937.2373 Loop time of 38.1731 on 1 procs for 1000 steps with 2000 atoms Performance: 2.263 ns/day, 10.604 hours/ns, 26.196 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.749 | 37.749 | 37.749 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27226 | 0.27226 | 0.27226 | 0.0 | 0.71 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.11206 | 0.11206 | 0.11206 | 0.0 | 0.29 Other | | 0.03958 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20009 ave 20009 max 20009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82774e+06 ave 3.82774e+06 max 3.82774e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3827736 Ave neighs/atom = 1913.87 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.11029086832, Press = -17.9741570961768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -44586.092 -44586.092 -44656.346 -44656.346 271.89165 271.89165 37905.609 37905.609 -1937.2373 -1937.2373 9000 -44588.398 -44588.398 -44659.553 -44659.553 275.37674 275.37674 37886.726 37886.726 5306.5182 5306.5182 Loop time of 38.9312 on 1 procs for 1000 steps with 2000 atoms Performance: 2.219 ns/day, 10.814 hours/ns, 25.686 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.399 | 38.399 | 38.399 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2699 | 0.2699 | 0.2699 | 0.0 | 0.69 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22231 | 0.22231 | 0.22231 | 0.0 | 0.57 Other | | 0.0397 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20023 ave 20023 max 20023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82882e+06 ave 3.82882e+06 max 3.82882e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828816 Ave neighs/atom = 1914.41 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.811640151569, Press = -8.71059489772995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -44588.398 -44588.398 -44659.553 -44659.553 275.37674 275.37674 37886.726 37886.726 5306.5182 5306.5182 10000 -44589.779 -44589.779 -44660.772 -44660.772 274.75206 274.75206 37895.145 37895.145 1301.3289 1301.3289 Loop time of 39.2814 on 1 procs for 1000 steps with 2000 atoms Performance: 2.200 ns/day, 10.912 hours/ns, 25.457 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.7 | 38.7 | 38.7 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32946 | 0.32946 | 0.32946 | 0.0 | 0.84 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17244 | 0.17244 | 0.17244 | 0.0 | 0.44 Other | | 0.07968 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20025 ave 20025 max 20025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83084e+06 ave 3.83084e+06 max 3.83084e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830842 Ave neighs/atom = 1915.42 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.120282069061, Press = -5.96830435864994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -44589.779 -44589.779 -44660.772 -44660.772 274.75206 274.75206 37895.145 37895.145 1301.3289 1301.3289 11000 -44585.683 -44585.683 -44657.002 -44657.002 276.01249 276.01249 37887.639 37887.639 5254.7228 5254.7228 Loop time of 38.4663 on 1 procs for 1000 steps with 2000 atoms Performance: 2.246 ns/day, 10.685 hours/ns, 25.997 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.016 | 38.016 | 38.016 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22917 | 0.22917 | 0.22917 | 0.0 | 0.60 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20207 | 0.20207 | 0.20207 | 0.0 | 0.53 Other | | 0.01937 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20021 ave 20021 max 20021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82992e+06 ave 3.82992e+06 max 3.82992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829922 Ave neighs/atom = 1914.96 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.970399257697, Press = -4.83058596505961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -44585.683 -44585.683 -44657.002 -44657.002 276.01249 276.01249 37887.639 37887.639 5254.7228 5254.7228 12000 -44591.211 -44591.211 -44659.681 -44659.681 264.9865 264.9865 37896.3 37896.3 1269.4545 1269.4545 Loop time of 46.0523 on 1 procs for 1000 steps with 2000 atoms Performance: 1.876 ns/day, 12.792 hours/ns, 21.714 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.529 | 45.529 | 45.529 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30992 | 0.30992 | 0.30992 | 0.0 | 0.67 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1734 | 0.1734 | 0.1734 | 0.0 | 0.38 Other | | 0.03995 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20038 ave 20038 max 20038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8301e+06 ave 3.8301e+06 max 3.8301e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830098 Ave neighs/atom = 1915.05 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.046608375969, Press = -3.54818293444172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -44591.211 -44591.211 -44659.681 -44659.681 264.9865 264.9865 37896.3 37896.3 1269.4545 1269.4545 13000 -44586.012 -44586.012 -44657.407 -44657.407 276.30762 276.30762 37915.679 37915.679 -5693.8812 -5693.8812 Loop time of 45.7588 on 1 procs for 1000 steps with 2000 atoms Performance: 1.888 ns/day, 12.711 hours/ns, 21.854 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.143 | 45.143 | 45.143 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24136 | 0.24136 | 0.24136 | 0.0 | 0.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29504 | 0.29504 | 0.29504 | 0.0 | 0.64 Other | | 0.07979 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20025 ave 20025 max 20025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82975e+06 ave 3.82975e+06 max 3.82975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829748 Ave neighs/atom = 1914.87 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.094577743474, Press = -5.42335094559127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -44586.012 -44586.012 -44657.407 -44657.407 276.30762 276.30762 37915.679 37915.679 -5693.8812 -5693.8812 14000 -44589.566 -44589.566 -44659.9 -44659.9 272.19843 272.19843 37914.576 37914.576 -5985.2583 -5985.2583 Loop time of 45.5295 on 1 procs for 1000 steps with 2000 atoms Performance: 1.898 ns/day, 12.647 hours/ns, 21.964 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.72 | 44.72 | 44.72 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40077 | 0.40077 | 0.40077 | 0.0 | 0.88 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.36935 | 0.36935 | 0.36935 | 0.0 | 0.81 Other | | 0.03981 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20029 ave 20029 max 20029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82833e+06 ave 3.82833e+06 max 3.82833e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828328 Ave neighs/atom = 1914.16 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.023714473381, Press = -7.52258257338874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -44589.566 -44589.566 -44659.9 -44659.9 272.19843 272.19843 37914.576 37914.576 -5985.2583 -5985.2583 15000 -44588.463 -44588.463 -44659.639 -44659.639 275.46025 275.46025 37909.486 37909.486 -4499.3145 -4499.3145 Loop time of 43.5269 on 1 procs for 1000 steps with 2000 atoms Performance: 1.985 ns/day, 12.091 hours/ns, 22.974 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.935 | 42.935 | 42.935 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27946 | 0.27946 | 0.27946 | 0.0 | 0.64 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23264 | 0.23264 | 0.23264 | 0.0 | 0.53 Other | | 0.07994 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20015 ave 20015 max 20015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82813e+06 ave 3.82813e+06 max 3.82813e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828134 Ave neighs/atom = 1914.07 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.121121225442, Press = -11.105165102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -44588.463 -44588.463 -44659.639 -44659.639 275.46025 275.46025 37909.486 37909.486 -4499.3145 -4499.3145 16000 -44586.92 -44586.92 -44658.414 -44658.414 276.68989 276.68989 37891.408 37891.408 3494.6235 3494.6235 Loop time of 43.6785 on 1 procs for 1000 steps with 2000 atoms Performance: 1.978 ns/day, 12.133 hours/ns, 22.895 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.006 | 43.006 | 43.006 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31912 | 0.31912 | 0.31912 | 0.0 | 0.73 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25397 | 0.25397 | 0.25397 | 0.0 | 0.58 Other | | 0.09965 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20021 ave 20021 max 20021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82916e+06 ave 3.82916e+06 max 3.82916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829160 Ave neighs/atom = 1914.58 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.04793706758, Press = -4.59320277883182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -44586.92 -44586.92 -44658.414 -44658.414 276.68989 276.68989 37891.408 37891.408 3494.6235 3494.6235 17000 -44590.401 -44590.401 -44661.059 -44661.059 273.45319 273.45319 37898.662 37898.662 234.02522 234.02522 Loop time of 44.2697 on 1 procs for 1000 steps with 2000 atoms Performance: 1.952 ns/day, 12.297 hours/ns, 22.589 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.535 | 43.535 | 43.535 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37022 | 0.37022 | 0.37022 | 0.0 | 0.84 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26406 | 0.26406 | 0.26406 | 0.0 | 0.60 Other | | 0.1002 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20021 ave 20021 max 20021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83028e+06 ave 3.83028e+06 max 3.83028e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830280 Ave neighs/atom = 1915.14 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.103253694234, Press = -2.91692158076198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -44590.401 -44590.401 -44661.059 -44661.059 273.45319 273.45319 37898.662 37898.662 234.02522 234.02522 18000 -44586.019 -44586.019 -44657.188 -44657.188 275.43075 275.43075 37904.648 37904.648 -1606.8022 -1606.8022 Loop time of 44.0708 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.242 hours/ns, 22.691 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.485 | 43.485 | 43.485 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27164 | 0.27164 | 0.27164 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2545 | 0.2545 | 0.2545 | 0.0 | 0.58 Other | | 0.05997 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20011 ave 20011 max 20011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82969e+06 ave 3.82969e+06 max 3.82969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829688 Ave neighs/atom = 1914.84 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.097061094922, Press = -2.55795934505443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -44586.019 -44586.019 -44657.188 -44657.188 275.43075 275.43075 37904.648 37904.648 -1606.8022 -1606.8022 19000 -44589.89 -44589.89 -44658.768 -44658.768 266.56353 266.56353 37905.4 37905.4 -2519.9526 -2519.9526 Loop time of 44.607 on 1 procs for 1000 steps with 2000 atoms Performance: 1.937 ns/day, 12.391 hours/ns, 22.418 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.982 | 43.982 | 43.982 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31038 | 0.31038 | 0.31038 | 0.0 | 0.70 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27437 | 0.27437 | 0.27437 | 0.0 | 0.62 Other | | 0.03992 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20025 ave 20025 max 20025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82876e+06 ave 3.82876e+06 max 3.82876e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828760 Ave neighs/atom = 1914.38 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.07660092036, Press = -4.28196478317833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -44589.89 -44589.89 -44658.768 -44658.768 266.56353 266.56353 37905.4 37905.4 -2519.9526 -2519.9526 20000 -44587.984 -44587.984 -44660.487 -44660.487 280.59278 280.59278 37904.52 37904.52 -2320.0107 -2320.0107 Loop time of 42.3176 on 1 procs for 1000 steps with 2000 atoms Performance: 2.042 ns/day, 11.755 hours/ns, 23.631 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.613 | 41.613 | 41.613 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33935 | 0.33935 | 0.33935 | 0.0 | 0.80 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.34549 | 0.34549 | 0.34549 | 0.0 | 0.82 Other | | 0.01987 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20021 ave 20021 max 20021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82905e+06 ave 3.82905e+06 max 3.82905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829052 Ave neighs/atom = 1914.53 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.12808698583, Press = -5.57335040025247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -44587.984 -44587.984 -44660.487 -44660.487 280.59278 280.59278 37904.52 37904.52 -2320.0107 -2320.0107 21000 -44584.791 -44584.791 -44658.059 -44658.059 283.5575 283.5575 37891.506 37891.506 3608.8048 3608.8048 Loop time of 41.1267 on 1 procs for 1000 steps with 2000 atoms Performance: 2.101 ns/day, 11.424 hours/ns, 24.315 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.604 | 40.604 | 40.604 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16821 | 0.16821 | 0.16821 | 0.0 | 0.41 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.29523 | 0.29523 | 0.29523 | 0.0 | 0.72 Other | | 0.05958 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20027 ave 20027 max 20027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82887e+06 ave 3.82887e+06 max 3.82887e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828868 Ave neighs/atom = 1914.43 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.171197939886, Press = -4.24478192191151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -44584.791 -44584.791 -44658.059 -44658.059 283.5575 283.5575 37891.506 37891.506 3608.8048 3608.8048 22000 -44588.816 -44588.816 -44659.631 -44659.631 274.06224 274.06224 37884.792 37884.792 6110.4172 6110.4172 Loop time of 40.1143 on 1 procs for 1000 steps with 2000 atoms Performance: 2.154 ns/day, 11.143 hours/ns, 24.929 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.456 | 39.456 | 39.456 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36415 | 0.36415 | 0.36415 | 0.0 | 0.91 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23438 | 0.23438 | 0.23438 | 0.0 | 0.58 Other | | 0.05984 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20035 ave 20035 max 20035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83019e+06 ave 3.83019e+06 max 3.83019e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830194 Ave neighs/atom = 1915.1 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.281539961471, Press = -1.75851583508879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -44588.816 -44588.816 -44659.631 -44659.631 274.06224 274.06224 37884.792 37884.792 6110.4172 6110.4172 23000 -44582.23 -44582.23 -44655.974 -44655.974 285.39997 285.39997 37898.657 37898.657 1300.8976 1300.8976 Loop time of 39.3041 on 1 procs for 1000 steps with 2000 atoms Performance: 2.198 ns/day, 10.918 hours/ns, 25.443 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.863 | 38.863 | 38.863 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24789 | 0.24789 | 0.24789 | 0.0 | 0.63 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15365 | 0.15365 | 0.15365 | 0.0 | 0.39 Other | | 0.0394 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20035 ave 20035 max 20035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83071e+06 ave 3.83071e+06 max 3.83071e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830712 Ave neighs/atom = 1915.36 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.400929132926, Press = -0.502986222794982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -44582.23 -44582.23 -44655.974 -44655.974 285.39997 285.39997 37898.657 37898.657 1300.8976 1300.8976 24000 -44588.771 -44588.771 -44658.66 -44658.66 270.4788 270.4788 37902.307 37902.307 -945.33157 -945.33157 Loop time of 38.4355 on 1 procs for 1000 steps with 2000 atoms Performance: 2.248 ns/day, 10.677 hours/ns, 26.018 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.813 | 37.813 | 37.813 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25845 | 0.25845 | 0.25845 | 0.0 | 0.67 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.30411 | 0.30411 | 0.30411 | 0.0 | 0.79 Other | | 0.05974 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20015 ave 20015 max 20015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82959e+06 ave 3.82959e+06 max 3.82959e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829588 Ave neighs/atom = 1914.79 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.461581336212, Press = -1.66854800864271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -44588.771 -44588.771 -44658.66 -44658.66 270.4788 270.4788 37902.307 37902.307 -945.33157 -945.33157 25000 -44586.599 -44586.599 -44658.219 -44658.219 277.17592 277.17592 37904.259 37904.259 -1609.362 -1609.362 Loop time of 43.8102 on 1 procs for 1000 steps with 2000 atoms Performance: 1.972 ns/day, 12.169 hours/ns, 22.826 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.225 | 43.225 | 43.225 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36316 | 0.36316 | 0.36316 | 0.0 | 0.83 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16168 | 0.16168 | 0.16168 | 0.0 | 0.37 Other | | 0.05985 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20021 ave 20021 max 20021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8292e+06 ave 3.8292e+06 max 3.8292e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829204 Ave neighs/atom = 1914.6 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.526910107264, Press = -2.83772097135137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -44586.599 -44586.599 -44658.219 -44658.219 277.17592 277.17592 37904.259 37904.259 -1609.362 -1609.362 26000 -44588.444 -44588.444 -44659.252 -44659.252 274.03241 274.03241 37897.174 37897.174 1135.6401 1135.6401 Loop time of 47.3903 on 1 procs for 1000 steps with 2000 atoms Performance: 1.823 ns/day, 13.164 hours/ns, 21.101 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.888 | 46.888 | 46.888 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26037 | 0.26037 | 0.26037 | 0.0 | 0.55 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20787 | 0.20787 | 0.20787 | 0.0 | 0.44 Other | | 0.03392 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20025 ave 20025 max 20025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82926e+06 ave 3.82926e+06 max 3.82926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829256 Ave neighs/atom = 1914.63 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.499568363566, Press = -2.43691654141663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -44588.444 -44588.444 -44659.252 -44659.252 274.03241 274.03241 37897.174 37897.174 1135.6401 1135.6401 27000 -44586.075 -44586.075 -44659.392 -44659.392 283.74413 283.74413 37894.515 37894.515 2153.9461 2153.9461 Loop time of 45.1114 on 1 procs for 1000 steps with 2000 atoms Performance: 1.915 ns/day, 12.531 hours/ns, 22.167 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.474 | 44.474 | 44.474 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31876 | 0.31876 | 0.31876 | 0.0 | 0.71 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26827 | 0.26827 | 0.26827 | 0.0 | 0.59 Other | | 0.05019 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20035 ave 20035 max 20035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82983e+06 ave 3.82983e+06 max 3.82983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829826 Ave neighs/atom = 1914.91 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.606312605081, Press = -3.26173071184913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -44586.075 -44586.075 -44659.392 -44659.392 283.74413 283.74413 37894.515 37894.515 2153.9461 2153.9461 28000 -44589.932 -44589.932 -44659.839 -44659.839 270.54749 270.54749 37879.142 37879.142 8070.5363 8070.5363 Loop time of 46.0146 on 1 procs for 1000 steps with 2000 atoms Performance: 1.878 ns/day, 12.782 hours/ns, 21.732 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.425 | 45.425 | 45.425 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31008 | 0.31008 | 0.31008 | 0.0 | 0.67 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.21029 | 0.21029 | 0.21029 | 0.0 | 0.46 Other | | 0.06962 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20025 ave 20025 max 20025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8299e+06 ave 3.8299e+06 max 3.8299e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829898 Ave neighs/atom = 1914.95 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.592419841941, Press = -1.86670150815508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -44589.932 -44589.932 -44659.839 -44659.839 270.54749 270.54749 37879.142 37879.142 8070.5363 8070.5363 29000 -44591.455 -44591.455 -44660.513 -44660.513 267.26336 267.26336 37890.413 37890.413 3315.6259 3315.6259 Loop time of 40.3355 on 1 procs for 1000 steps with 2000 atoms Performance: 2.142 ns/day, 11.204 hours/ns, 24.792 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.847 | 39.847 | 39.847 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20861 | 0.20861 | 0.20861 | 0.0 | 0.52 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.20028 | 0.20028 | 0.20028 | 0.0 | 0.50 Other | | 0.07941 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20025 ave 20025 max 20025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83153e+06 ave 3.83153e+06 max 3.83153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831532 Ave neighs/atom = 1915.77 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.543276459449, Press = -0.606108986968373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -44591.455 -44591.455 -44660.513 -44660.513 267.26336 267.26336 37890.413 37890.413 3315.6259 3315.6259 30000 -44586.514 -44586.514 -44658.317 -44658.317 277.88755 277.88755 37902.707 37902.707 -777.61514 -777.61514 Loop time of 38.7858 on 1 procs for 1000 steps with 2000 atoms Performance: 2.228 ns/day, 10.774 hours/ns, 25.783 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.413 | 38.413 | 38.413 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24397 | 0.24397 | 0.24397 | 0.0 | 0.63 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10972 | 0.10972 | 0.10972 | 0.0 | 0.28 Other | | 0.01941 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20033 ave 20033 max 20033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83005e+06 ave 3.83005e+06 max 3.83005e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830054 Ave neighs/atom = 1915.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.455825905849, Press = -0.898740647655639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -44586.514 -44586.514 -44658.317 -44658.317 277.88755 277.88755 37902.707 37902.707 -777.61514 -777.61514 31000 -44589.747 -44589.747 -44660.167 -44660.167 272.53196 272.53196 37909.113 37909.113 -4270.6058 -4270.6058 Loop time of 38.5183 on 1 procs for 1000 steps with 2000 atoms Performance: 2.243 ns/day, 10.700 hours/ns, 25.962 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.022 | 38.022 | 38.022 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22386 | 0.22386 | 0.22386 | 0.0 | 0.58 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25302 | 0.25302 | 0.25302 | 0.0 | 0.66 Other | | 0.01954 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20023 ave 20023 max 20023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.829e+06 ave 3.829e+06 max 3.829e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829002 Ave neighs/atom = 1914.5 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.518344404265, Press = -2.26626819571929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -44589.747 -44589.747 -44660.167 -44660.167 272.53196 272.53196 37909.113 37909.113 -4270.6058 -4270.6058 32000 -44585.961 -44585.961 -44657.344 -44657.344 276.2592 276.2592 37906.463 37906.463 -2241.2663 -2241.2663 Loop time of 39.9641 on 1 procs for 1000 steps with 2000 atoms Performance: 2.162 ns/day, 11.101 hours/ns, 25.022 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.504 | 39.504 | 39.504 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22996 | 0.22996 | 0.22996 | 0.0 | 0.58 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19099 | 0.19099 | 0.19099 | 0.0 | 0.48 Other | | 0.03952 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20031 ave 20031 max 20031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82837e+06 ave 3.82837e+06 max 3.82837e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828374 Ave neighs/atom = 1914.19 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.554737459373, Press = -2.12247300881102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -44585.961 -44585.961 -44657.344 -44657.344 276.2592 276.2592 37906.463 37906.463 -2241.2663 -2241.2663 33000 -44589.844 -44589.844 -44657.965 -44657.965 263.63457 263.63457 37913.634 37913.634 -5392.476 -5392.476 Loop time of 39.2045 on 1 procs for 1000 steps with 2000 atoms Performance: 2.204 ns/day, 10.890 hours/ns, 25.507 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.764 | 38.764 | 38.764 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20969 | 0.20969 | 0.20969 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19133 | 0.19133 | 0.19133 | 0.0 | 0.49 Other | | 0.03968 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19995 ave 19995 max 19995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8288e+06 ave 3.8288e+06 max 3.8288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828798 Ave neighs/atom = 1914.4 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.530927775825, Press = -1.74897084605528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -44589.844 -44589.844 -44657.965 -44657.965 263.63457 263.63457 37913.634 37913.634 -5392.476 -5392.476 34000 -44584.607 -44584.607 -44657.698 -44657.698 282.86683 282.86683 37918.433 37918.433 -7198.9897 -7198.9897 Loop time of 38.3171 on 1 procs for 1000 steps with 2000 atoms Performance: 2.255 ns/day, 10.644 hours/ns, 26.098 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.857 | 37.857 | 37.857 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24889 | 0.24889 | 0.24889 | 0.0 | 0.65 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19188 | 0.19188 | 0.19188 | 0.0 | 0.50 Other | | 0.01953 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20035 ave 20035 max 20035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82815e+06 ave 3.82815e+06 max 3.82815e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828150 Ave neighs/atom = 1914.08 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.59079564085, Press = -3.28656598720125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -44584.607 -44584.607 -44657.698 -44657.698 282.86683 282.86683 37918.433 37918.433 -7198.9897 -7198.9897 35000 -44587.507 -44587.507 -44658.925 -44658.925 276.39247 276.39247 37905.385 37905.385 -2189.7106 -2189.7106 Loop time of 37.8629 on 1 procs for 1000 steps with 2000 atoms Performance: 2.282 ns/day, 10.517 hours/ns, 26.411 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.465 | 37.465 | 37.465 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18827 | 0.18827 | 0.18827 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19056 | 0.19056 | 0.19056 | 0.0 | 0.50 Other | | 0.01944 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20033 ave 20033 max 20033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82749e+06 ave 3.82749e+06 max 3.82749e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3827494 Ave neighs/atom = 1913.75 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.602483465164, Press = -3.01358443432066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -44587.507 -44587.507 -44658.925 -44658.925 276.39247 276.39247 37905.385 37905.385 -2189.7106 -2189.7106 36000 -44588.127 -44588.127 -44659.616 -44659.616 276.66885 276.66885 37890.948 37890.948 3238.9965 3238.9965 Loop time of 37.8167 on 1 procs for 1000 steps with 2000 atoms Performance: 2.285 ns/day, 10.505 hours/ns, 26.443 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.28 | 37.28 | 37.28 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30536 | 0.30536 | 0.30536 | 0.0 | 0.81 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21159 | 0.21159 | 0.21159 | 0.0 | 0.56 Other | | 0.01942 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20007 ave 20007 max 20007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82889e+06 ave 3.82889e+06 max 3.82889e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828888 Ave neighs/atom = 1914.44 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.641239617798, Press = -2.09096838389191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -44588.127 -44588.127 -44659.616 -44659.616 276.66885 276.66885 37890.948 37890.948 3238.9965 3238.9965 37000 -44588.518 -44588.518 -44659.293 -44659.293 273.90536 273.90536 37890.803 37890.803 3502.3509 3502.3509 Loop time of 33.2562 on 1 procs for 1000 steps with 2000 atoms Performance: 2.598 ns/day, 9.238 hours/ns, 30.070 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.805 | 32.805 | 32.805 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21378 | 0.21378 | 0.21378 | 0.0 | 0.64 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15786 | 0.15786 | 0.15786 | 0.0 | 0.47 Other | | 0.07938 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20029 ave 20029 max 20029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83029e+06 ave 3.83029e+06 max 3.83029e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830294 Ave neighs/atom = 1915.15 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.600524252097, Press = -1.38916404365626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -44588.518 -44588.518 -44659.293 -44659.293 273.90536 273.90536 37890.803 37890.803 3502.3509 3502.3509 38000 -44590.039 -44590.039 -44660.418 -44660.418 272.3725 272.3725 37898.023 37898.023 505.45977 505.45977 Loop time of 35.7623 on 1 procs for 1000 steps with 2000 atoms Performance: 2.416 ns/day, 9.934 hours/ns, 27.962 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.174 | 35.174 | 35.174 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32892 | 0.32892 | 0.32892 | 0.0 | 0.92 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20016 | 0.20016 | 0.20016 | 0.0 | 0.56 Other | | 0.05933 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20033 ave 20033 max 20033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83029e+06 ave 3.83029e+06 max 3.83029e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830288 Ave neighs/atom = 1915.14 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.553122620759, Press = -1.52798515537456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -44590.039 -44590.039 -44660.418 -44660.418 272.3725 272.3725 37898.023 37898.023 505.45977 505.45977 39000 -44586.68 -44586.68 -44657.362 -44657.362 273.5489 273.5489 37896.4 37896.4 1701.936 1701.936 Loop time of 34.844 on 1 procs for 1000 steps with 2000 atoms Performance: 2.480 ns/day, 9.679 hours/ns, 28.699 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.308 | 34.308 | 34.308 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26829 | 0.26829 | 0.26829 | 0.0 | 0.77 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24068 | 0.24068 | 0.24068 | 0.0 | 0.69 Other | | 0.02699 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20031 ave 20031 max 20031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82959e+06 ave 3.82959e+06 max 3.82959e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829586 Ave neighs/atom = 1914.79 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.483486996173, Press = -1.87345464750206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -44586.68 -44586.68 -44657.362 -44657.362 273.5489 273.5489 37896.4 37896.4 1701.936 1701.936 40000 -44590.198 -44590.198 -44659.84 -44659.84 269.52437 269.52437 37894.928 37894.928 1327.5488 1327.5488 Loop time of 37.117 on 1 procs for 1000 steps with 2000 atoms Performance: 2.328 ns/day, 10.310 hours/ns, 26.942 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.679 | 36.679 | 36.679 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16851 | 0.16851 | 0.16851 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24957 | 0.24957 | 0.24957 | 0.0 | 0.67 Other | | 0.01946 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20023 ave 20023 max 20023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82967e+06 ave 3.82967e+06 max 3.82967e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829668 Ave neighs/atom = 1914.83 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.453567799998, Press = -1.71084129235068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -44590.198 -44590.198 -44659.84 -44659.84 269.52437 269.52437 37894.928 37894.928 1327.5488 1327.5488 41000 -44590.097 -44590.097 -44659.037 -44659.037 266.8034 266.8034 37876.535 37876.535 9655.6895 9655.6895 Loop time of 35.4135 on 1 procs for 1000 steps with 2000 atoms Performance: 2.440 ns/day, 9.837 hours/ns, 28.238 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.782 | 34.782 | 34.782 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32885 | 0.32885 | 0.32885 | 0.0 | 0.93 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.26332 | 0.26332 | 0.26332 | 0.0 | 0.74 Other | | 0.0396 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20021 ave 20021 max 20021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8299e+06 ave 3.8299e+06 max 3.8299e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829898 Ave neighs/atom = 1914.95 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.412437442117, Press = -0.365243105357603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -44590.097 -44590.097 -44659.037 -44659.037 266.8034 266.8034 37876.535 37876.535 9655.6895 9655.6895 42000 -44585.669 -44585.669 -44656.579 -44656.579 274.43058 274.43058 37898.594 37898.594 1089.1435 1089.1435 Loop time of 34.8852 on 1 procs for 1000 steps with 2000 atoms Performance: 2.477 ns/day, 9.690 hours/ns, 28.665 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.466 | 34.466 | 34.466 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22859 | 0.22859 | 0.22859 | 0.0 | 0.66 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17087 | 0.17087 | 0.17087 | 0.0 | 0.49 Other | | 0.0193 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20029 ave 20029 max 20029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83159e+06 ave 3.83159e+06 max 3.83159e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831588 Ave neighs/atom = 1915.79 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.424709172882, Press = 0.171539061619188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -44585.669 -44585.669 -44656.579 -44656.579 274.43058 274.43058 37898.594 37898.594 1089.1435 1089.1435 43000 -44588.115 -44588.115 -44658.164 -44658.164 271.09889 271.09889 37906.837 37906.837 -2883.2423 -2883.2423 Loop time of 35.769 on 1 procs for 1000 steps with 2000 atoms Performance: 2.415 ns/day, 9.936 hours/ns, 27.957 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.279 | 35.279 | 35.279 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18939 | 0.18939 | 0.18939 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.28152 | 0.28152 | 0.28152 | 0.0 | 0.79 Other | | 0.01935 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20017 ave 20017 max 20017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8296e+06 ave 3.8296e+06 max 3.8296e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829598 Ave neighs/atom = 1914.8 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.446732558976, Press = -1.24776104348262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -44588.115 -44588.115 -44658.164 -44658.164 271.09889 271.09889 37906.837 37906.837 -2883.2423 -2883.2423 44000 -44589.936 -44589.936 -44659.981 -44659.981 271.07938 271.07938 37897.05 37897.05 902.53303 902.53303 Loop time of 34.0022 on 1 procs for 1000 steps with 2000 atoms Performance: 2.541 ns/day, 9.445 hours/ns, 29.410 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.531 | 33.531 | 33.531 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23313 | 0.23313 | 0.23313 | 0.0 | 0.69 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19856 | 0.19856 | 0.19856 | 0.0 | 0.58 Other | | 0.03955 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20011 ave 20011 max 20011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8287e+06 ave 3.8287e+06 max 3.8287e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828698 Ave neighs/atom = 1914.35 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.438094179846, Press = -1.33732107964027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -44589.936 -44589.936 -44659.981 -44659.981 271.07938 271.07938 37897.05 37897.05 902.53303 902.53303 45000 -44587.591 -44587.591 -44658.905 -44658.905 275.99181 275.99181 37896.357 37896.357 1514.7202 1514.7202 Loop time of 34.8912 on 1 procs for 1000 steps with 2000 atoms Performance: 2.476 ns/day, 9.692 hours/ns, 28.660 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.375 | 34.375 | 34.375 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26304 | 0.26304 | 0.26304 | 0.0 | 0.75 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19362 | 0.19362 | 0.19362 | 0.0 | 0.55 Other | | 0.05965 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20017 ave 20017 max 20017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82984e+06 ave 3.82984e+06 max 3.82984e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829838 Ave neighs/atom = 1914.92 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.491345250218, Press = -1.07247484089771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -44587.591 -44587.591 -44658.905 -44658.905 275.99181 275.99181 37896.357 37896.357 1514.7202 1514.7202 46000 -44587.036 -44587.036 -44657.175 -44657.175 271.44627 271.44627 37892.85 37892.85 2969.9892 2969.9892 Loop time of 42.5109 on 1 procs for 1000 steps with 2000 atoms Performance: 2.032 ns/day, 11.809 hours/ns, 23.523 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.887 | 41.887 | 41.887 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32934 | 0.32934 | 0.32934 | 0.0 | 0.77 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.27532 | 0.27532 | 0.27532 | 0.0 | 0.65 Other | | 0.0196 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20025 ave 20025 max 20025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82977e+06 ave 3.82977e+06 max 3.82977e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829770 Ave neighs/atom = 1914.88 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.490532326048, Press = 0.398593786850213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -44587.036 -44587.036 -44657.175 -44657.175 271.44627 271.44627 37892.85 37892.85 2969.9892 2969.9892 47000 -44586.946 -44586.946 -44657.758 -44657.758 274.05323 274.05323 37911.474 37911.474 -4530.7815 -4530.7815 Loop time of 40.2716 on 1 procs for 1000 steps with 2000 atoms Performance: 2.145 ns/day, 11.187 hours/ns, 24.831 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.73 | 39.73 | 39.73 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32991 | 0.32991 | 0.32991 | 0.0 | 0.82 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17192 | 0.17192 | 0.17192 | 0.0 | 0.43 Other | | 0.03966 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20021 ave 20021 max 20021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83025e+06 ave 3.83025e+06 max 3.83025e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830254 Ave neighs/atom = 1915.13 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.559370321689, Press = -0.682800980949464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -44586.946 -44586.946 -44657.758 -44657.758 274.05323 274.05323 37911.474 37911.474 -4530.7815 -4530.7815 48000 -44587.805 -44587.805 -44657.646 -44657.646 270.2931 270.2931 37907.51 37907.51 -3114.475 -3114.475 Loop time of 39.1289 on 1 procs for 1000 steps with 2000 atoms Performance: 2.208 ns/day, 10.869 hours/ns, 25.557 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.558 | 38.558 | 38.558 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22951 | 0.22951 | 0.22951 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28143 | 0.28143 | 0.28143 | 0.0 | 0.72 Other | | 0.05954 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20007 ave 20007 max 20007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82819e+06 ave 3.82819e+06 max 3.82819e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828194 Ave neighs/atom = 1914.1 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.573566142392, Press = -1.59841114037825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -44587.805 -44587.805 -44657.646 -44657.646 270.2931 270.2931 37907.51 37907.51 -3114.475 -3114.475 49000 -44590.323 -44590.323 -44657.836 -44657.836 261.28242 261.28242 37898.392 37898.392 888.0274 888.0274 Loop time of 38.0561 on 1 procs for 1000 steps with 2000 atoms Performance: 2.270 ns/day, 10.571 hours/ns, 26.277 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.583 | 37.583 | 37.583 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21665 | 0.21665 | 0.21665 | 0.0 | 0.57 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.19528 | 0.19528 | 0.19528 | 0.0 | 0.51 Other | | 0.06114 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20032 ave 20032 max 20032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82889e+06 ave 3.82889e+06 max 3.82889e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828892 Ave neighs/atom = 1914.45 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.582225032549, Press = -1.42506892399797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -44590.323 -44590.323 -44657.836 -44657.836 261.28242 261.28242 37898.392 37898.392 888.0274 888.0274 50000 -44586.744 -44586.744 -44656.195 -44656.195 268.78302 268.78302 37895.964 37895.964 2488.2057 2488.2057 Loop time of 39.838 on 1 procs for 1000 steps with 2000 atoms Performance: 2.169 ns/day, 11.066 hours/ns, 25.102 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.328 | 39.328 | 39.328 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2594 | 0.2594 | 0.2594 | 0.0 | 0.65 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17128 | 0.17128 | 0.17128 | 0.0 | 0.43 Other | | 0.0795 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20013 ave 20013 max 20013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82962e+06 ave 3.82962e+06 max 3.82962e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829618 Ave neighs/atom = 1914.81 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.534673693635, Press = -0.967638660467113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -44586.744 -44586.744 -44656.195 -44656.195 268.78302 268.78302 37895.964 37895.964 2488.2057 2488.2057 51000 -44590.895 -44590.895 -44659.738 -44659.738 266.42749 266.42749 37902.221 37902.221 -939.3664 -939.3664 Loop time of 37.4278 on 1 procs for 1000 steps with 2000 atoms Performance: 2.308 ns/day, 10.397 hours/ns, 26.718 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.974 | 36.974 | 36.974 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14835 | 0.14835 | 0.14835 | 0.0 | 0.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22602 | 0.22602 | 0.22602 | 0.0 | 0.60 Other | | 0.07928 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20021 ave 20021 max 20021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82995e+06 ave 3.82995e+06 max 3.82995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829954 Ave neighs/atom = 1914.98 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.481034207194, Press = -1.1957890251514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -44590.895 -44590.895 -44659.738 -44659.738 266.42749 266.42749 37902.221 37902.221 -939.3664 -939.3664 52000 -44588.789 -44588.789 -44659.369 -44659.369 273.15105 273.15105 37904.859 37904.859 -2148.1002 -2148.1002 Loop time of 38.0307 on 1 procs for 1000 steps with 2000 atoms Performance: 2.272 ns/day, 10.564 hours/ns, 26.295 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.544 | 37.544 | 37.544 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27496 | 0.27496 | 0.27496 | 0.0 | 0.72 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.17261 | 0.17261 | 0.17261 | 0.0 | 0.45 Other | | 0.03949 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20023 ave 20023 max 20023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82927e+06 ave 3.82927e+06 max 3.82927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829272 Ave neighs/atom = 1914.64 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.455288083008, Press = -1.72505891202586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -44588.789 -44588.789 -44659.369 -44659.369 273.15105 273.15105 37904.859 37904.859 -2148.1002 -2148.1002 53000 -44585.921 -44585.921 -44658.693 -44658.693 281.63494 281.63494 37893.111 37893.111 3065.9214 3065.9214 Loop time of 35.6082 on 1 procs for 1000 steps with 2000 atoms Performance: 2.426 ns/day, 9.891 hours/ns, 28.083 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.108 | 35.108 | 35.108 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26819 | 0.26819 | 0.26819 | 0.0 | 0.75 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.21266 | 0.21266 | 0.21266 | 0.0 | 0.60 Other | | 0.01959 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20029 ave 20029 max 20029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82884e+06 ave 3.82884e+06 max 3.82884e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828836 Ave neighs/atom = 1914.42 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.463843219883, Press = -1.38853317350594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -44585.921 -44585.921 -44658.693 -44658.693 281.63494 281.63494 37893.111 37893.111 3065.9214 3065.9214 54000 -44588.459 -44588.459 -44657.926 -44657.926 268.84248 268.84248 37881.328 37881.328 7560.3374 7560.3374 Loop time of 36.5736 on 1 procs for 1000 steps with 2000 atoms Performance: 2.362 ns/day, 10.159 hours/ns, 27.342 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.154 | 36.154 | 36.154 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22875 | 0.22875 | 0.22875 | 0.0 | 0.63 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17105 | 0.17105 | 0.17105 | 0.0 | 0.47 Other | | 0.01964 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20043 ave 20043 max 20043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82975e+06 ave 3.82975e+06 max 3.82975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829748 Ave neighs/atom = 1914.87 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.483216184987, Press = -0.202150258336983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -44588.459 -44588.459 -44657.926 -44657.926 268.84248 268.84248 37881.328 37881.328 7560.3374 7560.3374 55000 -44586.422 -44586.422 -44657.362 -44657.362 274.54657 274.54657 37900.212 37900.212 210.35414 210.35414 Loop time of 38.5543 on 1 procs for 1000 steps with 2000 atoms Performance: 2.241 ns/day, 10.710 hours/ns, 25.937 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.993 | 37.993 | 37.993 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24955 | 0.24955 | 0.24955 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2717 | 0.2717 | 0.2717 | 0.0 | 0.70 Other | | 0.03979 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20048 ave 20048 max 20048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83123e+06 ave 3.83123e+06 max 3.83123e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831230 Ave neighs/atom = 1915.62 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.53966911628, Press = -0.103626001899046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -44586.422 -44586.422 -44657.362 -44657.362 274.54657 274.54657 37900.212 37900.212 210.35414 210.35414 56000 -44587.607 -44587.607 -44658.975 -44658.975 276.20411 276.20411 37906.735 37906.735 -2808.7162 -2808.7162 Loop time of 42.4375 on 1 procs for 1000 steps with 2000 atoms Performance: 2.036 ns/day, 11.788 hours/ns, 23.564 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.038 | 42.038 | 42.038 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18978 | 0.18978 | 0.18978 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17028 | 0.17028 | 0.17028 | 0.0 | 0.40 Other | | 0.03953 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20027 ave 20027 max 20027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8296e+06 ave 3.8296e+06 max 3.8296e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829596 Ave neighs/atom = 1914.8 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.533447051289, Press = -0.802369242605865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -44587.607 -44587.607 -44658.975 -44658.975 276.20411 276.20411 37906.735 37906.735 -2808.7162 -2808.7162 57000 -44589.306 -44589.306 -44660.33 -44660.33 274.87016 274.87016 37903.635 37903.635 -1712.7027 -1712.7027 Loop time of 41.4194 on 1 procs for 1000 steps with 2000 atoms Performance: 2.086 ns/day, 11.505 hours/ns, 24.143 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.959 | 40.959 | 40.959 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22945 | 0.22945 | 0.22945 | 0.0 | 0.55 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.21007 | 0.21007 | 0.21007 | 0.0 | 0.51 Other | | 0.02043 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20029 ave 20029 max 20029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82873e+06 ave 3.82873e+06 max 3.82873e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828728 Ave neighs/atom = 1914.36 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.530943999276, Press = -0.981914636789083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -44589.306 -44589.306 -44660.33 -44660.33 274.87016 274.87016 37903.635 37903.635 -1712.7027 -1712.7027 58000 -44588.865 -44588.865 -44658.206 -44658.206 268.35858 268.35858 37896.404 37896.404 1468.2577 1468.2577 Loop time of 41.4919 on 1 procs for 1000 steps with 2000 atoms Performance: 2.082 ns/day, 11.526 hours/ns, 24.101 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.961 | 40.961 | 40.961 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28043 | 0.28043 | 0.28043 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19063 | 0.19063 | 0.19063 | 0.0 | 0.46 Other | | 0.05968 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20023 ave 20023 max 20023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82911e+06 ave 3.82911e+06 max 3.82911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829106 Ave neighs/atom = 1914.55 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.469873132275, Press = -1.12506887390673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -44588.865 -44588.865 -44658.206 -44658.206 268.35858 268.35858 37896.404 37896.404 1468.2577 1468.2577 59000 -44588.583 -44588.583 -44657.76 -44657.76 267.72447 267.72447 37898.596 37898.596 936.14699 936.14699 Loop time of 40.506 on 1 procs for 1000 steps with 2000 atoms Performance: 2.133 ns/day, 11.252 hours/ns, 24.688 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.014 | 40.014 | 40.014 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26098 | 0.26098 | 0.26098 | 0.0 | 0.64 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17086 | 0.17086 | 0.17086 | 0.0 | 0.42 Other | | 0.05972 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20015 ave 20015 max 20015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8296e+06 ave 3.8296e+06 max 3.8296e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829600 Ave neighs/atom = 1914.8 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.474742881274, Press = -1.05012627701242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -44588.583 -44588.583 -44657.76 -44657.76 267.72447 267.72447 37898.596 37898.596 936.14699 936.14699 60000 -44588.141 -44588.141 -44658.657 -44658.657 272.9054 272.9054 37890.86 37890.86 3414.4431 3414.4431 Loop time of 37.2513 on 1 procs for 1000 steps with 2000 atoms Performance: 2.319 ns/day, 10.348 hours/ns, 26.845 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.823 | 36.823 | 36.823 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21926 | 0.21926 | 0.21926 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17008 | 0.17008 | 0.17008 | 0.0 | 0.46 Other | | 0.03933 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20011 ave 20011 max 20011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82954e+06 ave 3.82954e+06 max 3.82954e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829538 Ave neighs/atom = 1914.77 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.457589927601, Press = -0.656758359370405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -44588.141 -44588.141 -44658.657 -44658.657 272.9054 272.9054 37890.86 37890.86 3414.4431 3414.4431 61000 -44589.702 -44589.702 -44660.672 -44660.672 274.6598 274.6598 37906.975 37906.975 -3302.0437 -3302.0437 Loop time of 37.9507 on 1 procs for 1000 steps with 2000 atoms Performance: 2.277 ns/day, 10.542 hours/ns, 26.350 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.569 | 37.569 | 37.569 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14839 | 0.14839 | 0.14839 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21098 | 0.21098 | 0.21098 | 0.0 | 0.56 Other | | 0.02196 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19999 ave 19999 max 19999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83031e+06 ave 3.83031e+06 max 3.83031e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830308 Ave neighs/atom = 1915.15 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.444088259239, Press = -0.858826417110599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -44589.702 -44589.702 -44660.672 -44660.672 274.6598 274.6598 37906.975 37906.975 -3302.0437 -3302.0437 62000 -44586.415 -44586.415 -44656.702 -44656.702 272.01757 272.01757 37910.488 37910.488 -3705.4939 -3705.4939 Loop time of 38.1235 on 1 procs for 1000 steps with 2000 atoms Performance: 2.266 ns/day, 10.590 hours/ns, 26.231 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.549 | 37.549 | 37.549 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30405 | 0.30405 | 0.30405 | 0.0 | 0.80 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25089 | 0.25089 | 0.25089 | 0.0 | 0.66 Other | | 0.01966 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20025 ave 20025 max 20025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82889e+06 ave 3.82889e+06 max 3.82889e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828888 Ave neighs/atom = 1914.44 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.427608283182, Press = -1.54993889793562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -44586.415 -44586.415 -44656.702 -44656.702 272.01757 272.01757 37910.488 37910.488 -3705.4939 -3705.4939 63000 -44588.575 -44588.575 -44659.727 -44659.727 275.36384 275.36384 37894.059 37894.059 2157.0262 2157.0262 Loop time of 38.2006 on 1 procs for 1000 steps with 2000 atoms Performance: 2.262 ns/day, 10.611 hours/ns, 26.178 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.662 | 37.662 | 37.662 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2892 | 0.2892 | 0.2892 | 0.0 | 0.76 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23027 | 0.23027 | 0.23027 | 0.0 | 0.60 Other | | 0.01951 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20035 ave 20035 max 20035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82843e+06 ave 3.82843e+06 max 3.82843e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828430 Ave neighs/atom = 1914.21 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.421953911814, Press = -1.67854299301383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -44588.575 -44588.575 -44659.727 -44659.727 275.36384 275.36384 37894.059 37894.059 2157.0262 2157.0262 64000 -44586.44 -44586.44 -44658.238 -44658.238 277.86609 277.86609 37882.611 37882.611 7207.4522 7207.4522 Loop time of 38.1949 on 1 procs for 1000 steps with 2000 atoms Performance: 2.262 ns/day, 10.610 hours/ns, 26.181 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.776 | 37.776 | 37.776 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22931 | 0.22931 | 0.22931 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13002 | 0.13002 | 0.13002 | 0.0 | 0.34 Other | | 0.05953 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20044 ave 20044 max 20044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82991e+06 ave 3.82991e+06 max 3.82991e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829906 Ave neighs/atom = 1914.95 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.417017524259, Press = -0.647296442716181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -44586.44 -44586.44 -44658.238 -44658.238 277.86609 277.86609 37882.611 37882.611 7207.4522 7207.4522 65000 -44589.368 -44589.368 -44659.38 -44659.38 270.95411 270.95411 37892.594 37892.594 2663.3192 2663.3192 Loop time of 36.5181 on 1 procs for 1000 steps with 2000 atoms Performance: 2.366 ns/day, 10.144 hours/ns, 27.384 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.118 | 36.118 | 36.118 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24982 | 0.24982 | 0.24982 | 0.0 | 0.68 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11071 | 0.11071 | 0.11071 | 0.0 | 0.30 Other | | 0.03956 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20019 ave 20019 max 20019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83096e+06 ave 3.83096e+06 max 3.83096e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830964 Ave neighs/atom = 1915.48 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.423739732672, Press = -0.64012101549148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -44589.368 -44589.368 -44659.38 -44659.38 270.95411 270.95411 37892.594 37892.594 2663.3192 2663.3192 66000 -44587.176 -44587.176 -44659.359 -44659.359 279.35773 279.35773 37896.292 37896.292 1614.1716 1614.1716 Loop time of 33.7562 on 1 procs for 1000 steps with 2000 atoms Performance: 2.560 ns/day, 9.377 hours/ns, 29.624 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.192 | 33.192 | 33.192 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26032 | 0.26032 | 0.26032 | 0.0 | 0.77 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26404 | 0.26404 | 0.26404 | 0.0 | 0.78 Other | | 0.03974 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20015 ave 20015 max 20015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83008e+06 ave 3.83008e+06 max 3.83008e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830076 Ave neighs/atom = 1915.04 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.398092687307, Press = -0.437573344586585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -44587.176 -44587.176 -44659.359 -44659.359 279.35773 279.35773 37896.292 37896.292 1614.1716 1614.1716 67000 -44593.392 -44593.392 -44661.205 -44661.205 262.44145 262.44145 37904.78 37904.78 -2411.6083 -2411.6083 Loop time of 31.978 on 1 procs for 1000 steps with 2000 atoms Performance: 2.702 ns/day, 8.883 hours/ns, 31.271 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.637 | 31.637 | 31.637 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18933 | 0.18933 | 0.18933 | 0.0 | 0.59 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11214 | 0.11214 | 0.11214 | 0.0 | 0.35 Other | | 0.03955 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20003 ave 20003 max 20003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82975e+06 ave 3.82975e+06 max 3.82975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829752 Ave neighs/atom = 1914.88 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.366417703445, Press = -0.766974184282034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -44593.392 -44593.392 -44661.205 -44661.205 262.44145 262.44145 37904.78 37904.78 -2411.6083 -2411.6083 68000 -44587.276 -44587.276 -44656.737 -44656.737 268.81968 268.81968 37907.518 37907.518 -2774.0503 -2774.0503 Loop time of 29.5531 on 1 procs for 1000 steps with 2000 atoms Performance: 2.924 ns/day, 8.209 hours/ns, 33.837 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.165 | 29.165 | 29.165 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21717 | 0.21717 | 0.21717 | 0.0 | 0.73 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15182 | 0.15182 | 0.15182 | 0.0 | 0.51 Other | | 0.0195 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20013 ave 20013 max 20013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82904e+06 ave 3.82904e+06 max 3.82904e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829040 Ave neighs/atom = 1914.52 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.341453674751, Press = -0.885289130288658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -44587.276 -44587.276 -44656.737 -44656.737 268.81968 268.81968 37907.518 37907.518 -2774.0503 -2774.0503 69000 -44591.159 -44591.159 -44660.858 -44660.858 269.7437 269.7437 37913.717 37913.717 -6144.1222 -6144.1222 Loop time of 29.6201 on 1 procs for 1000 steps with 2000 atoms Performance: 2.917 ns/day, 8.228 hours/ns, 33.761 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.261 | 29.261 | 29.261 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18748 | 0.18748 | 0.18748 | 0.0 | 0.63 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15196 | 0.15196 | 0.15196 | 0.0 | 0.51 Other | | 0.01941 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20015 ave 20015 max 20015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82861e+06 ave 3.82861e+06 max 3.82861e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828610 Ave neighs/atom = 1914.31 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.307326481047, Press = -1.37323715543697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -44591.159 -44591.159 -44660.858 -44660.858 269.7437 269.7437 37913.717 37913.717 -6144.1222 -6144.1222 70000 -44588.662 -44588.662 -44659.487 -44659.487 274.10138 274.10138 37901.124 37901.124 -673.06589 -673.06589 Loop time of 28.6669 on 1 procs for 1000 steps with 2000 atoms Performance: 3.014 ns/day, 7.963 hours/ns, 34.883 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.318 | 28.318 | 28.318 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1765 | 0.1765 | 0.1765 | 0.0 | 0.62 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15324 | 0.15324 | 0.15324 | 0.0 | 0.53 Other | | 0.01964 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20011 ave 20011 max 20011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82816e+06 ave 3.82816e+06 max 3.82816e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828156 Ave neighs/atom = 1914.08 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.301053090469, Press = -1.55036049450758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -44588.662 -44588.662 -44659.487 -44659.487 274.10138 274.10138 37901.124 37901.124 -673.06589 -673.06589 71000 -44589.452 -44589.452 -44659.255 -44659.255 270.14555 270.14555 37893.191 37893.191 2385.1482 2385.1482 Loop time of 28.5327 on 1 procs for 1000 steps with 2000 atoms Performance: 3.028 ns/day, 7.926 hours/ns, 35.048 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.18 | 28.18 | 28.18 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16768 | 0.16768 | 0.16768 | 0.0 | 0.59 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15307 | 0.15307 | 0.15307 | 0.0 | 0.54 Other | | 0.03208 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20018 ave 20018 max 20018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82914e+06 ave 3.82914e+06 max 3.82914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829136 Ave neighs/atom = 1914.57 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.32701799194, Press = -0.939332000217694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -44589.452 -44589.452 -44659.255 -44659.255 270.14555 270.14555 37893.191 37893.191 2385.1482 2385.1482 72000 -44587.398 -44587.398 -44659.035 -44659.035 277.24377 277.24377 37893.404 37893.404 2970.1023 2970.1023 Loop time of 27.5689 on 1 procs for 1000 steps with 2000 atoms Performance: 3.134 ns/day, 7.658 hours/ns, 36.273 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.049 | 27.049 | 27.049 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32725 | 0.32725 | 0.32725 | 0.0 | 1.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17276 | 0.17276 | 0.17276 | 0.0 | 0.63 Other | | 0.01949 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20023 ave 20023 max 20023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82987e+06 ave 3.82987e+06 max 3.82987e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829874 Ave neighs/atom = 1914.94 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.355696641055, Press = -0.776786982730507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -44587.398 -44587.398 -44659.035 -44659.035 277.24377 277.24377 37893.404 37893.404 2970.1023 2970.1023 73000 -44589.894 -44589.894 -44659.789 -44659.789 270.50001 270.50001 37891.16 37891.16 3224.679 3224.679 Loop time of 27.4969 on 1 procs for 1000 steps with 2000 atoms Performance: 3.142 ns/day, 7.638 hours/ns, 36.368 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.116 | 27.116 | 27.116 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1468 | 0.1468 | 0.1468 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18247 | 0.18247 | 0.18247 | 0.0 | 0.66 Other | | 0.05183 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20023 ave 20023 max 20023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82978e+06 ave 3.82978e+06 max 3.82978e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829776 Ave neighs/atom = 1914.89 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.385138988258, Press = -0.673114498769844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -44589.894 -44589.894 -44659.789 -44659.789 270.50001 270.50001 37891.16 37891.16 3224.679 3224.679 74000 -44584.899 -44584.899 -44656.517 -44656.517 277.16746 277.16746 37895.594 37895.594 2177.3526 2177.3526 Loop time of 26.47 on 1 procs for 1000 steps with 2000 atoms Performance: 3.264 ns/day, 7.353 hours/ns, 37.779 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.051 | 26.051 | 26.051 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24727 | 0.24727 | 0.24727 | 0.0 | 0.93 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13176 | 0.13176 | 0.13176 | 0.0 | 0.50 Other | | 0.03947 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20033 ave 20033 max 20033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83027e+06 ave 3.83027e+06 max 3.83027e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830272 Ave neighs/atom = 1915.14 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.40762039339, Press = 0.0907822994272738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -44584.899 -44584.899 -44656.517 -44656.517 277.16746 277.16746 37895.594 37895.594 2177.3526 2177.3526 75000 -44587.457 -44587.457 -44658.851 -44658.851 276.29979 276.29979 37909.071 37909.071 -3705.8023 -3705.8023 Loop time of 28.3255 on 1 procs for 1000 steps with 2000 atoms Performance: 3.050 ns/day, 7.868 hours/ns, 35.304 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.925 | 27.925 | 27.925 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2281 | 0.2281 | 0.2281 | 0.0 | 0.81 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13288 | 0.13288 | 0.13288 | 0.0 | 0.47 Other | | 0.03967 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20025 ave 20025 max 20025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82999e+06 ave 3.82999e+06 max 3.82999e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829988 Ave neighs/atom = 1914.99 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.416873690105, Press = -0.321754407123288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -44587.457 -44587.457 -44658.851 -44658.851 276.29979 276.29979 37909.071 37909.071 -3705.8023 -3705.8023 76000 -44591.188 -44591.188 -44658.755 -44658.755 261.49244 261.49244 37901.702 37901.702 -778.90307 -778.90307 Loop time of 26.2718 on 1 procs for 1000 steps with 2000 atoms Performance: 3.289 ns/day, 7.298 hours/ns, 38.064 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.913 | 25.913 | 25.913 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18647 | 0.18647 | 0.18647 | 0.0 | 0.71 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15245 | 0.15245 | 0.15245 | 0.0 | 0.58 Other | | 0.01941 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20025 ave 20025 max 20025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82867e+06 ave 3.82867e+06 max 3.82867e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828674 Ave neighs/atom = 1914.34 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.400762692253, Press = -0.749467649791686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -44591.188 -44591.188 -44658.755 -44658.755 261.49244 261.49244 37901.702 37901.702 -778.90307 -778.90307 77000 -44588.153 -44588.153 -44659.077 -44659.077 274.48025 274.48025 37901.582 37901.582 -910.78607 -910.78607 Loop time of 26.2574 on 1 procs for 1000 steps with 2000 atoms Performance: 3.290 ns/day, 7.294 hours/ns, 38.084 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.965 | 25.965 | 25.965 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12707 | 0.12707 | 0.12707 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14619 | 0.14619 | 0.14619 | 0.0 | 0.56 Other | | 0.01954 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20013 ave 20013 max 20013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82934e+06 ave 3.82934e+06 max 3.82934e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829344 Ave neighs/atom = 1914.67 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.381487972999, Press = -1.04901613971453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -44588.153 -44588.153 -44659.077 -44659.077 274.48025 274.48025 37901.582 37901.582 -910.78607 -910.78607 78000 -44589.041 -44589.041 -44660.862 -44660.862 277.95447 277.95447 37898.117 37898.117 204.87126 204.87126 Loop time of 31.2109 on 1 procs for 1000 steps with 2000 atoms Performance: 2.768 ns/day, 8.670 hours/ns, 32.040 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.866 | 30.866 | 30.866 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17089 | 0.17089 | 0.17089 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15466 | 0.15466 | 0.15466 | 0.0 | 0.50 Other | | 0.01936 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20029 ave 20029 max 20029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82909e+06 ave 3.82909e+06 max 3.82909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829090 Ave neighs/atom = 1914.55 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.337446737992, Press = -1.06483092630619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -44589.041 -44589.041 -44660.862 -44660.862 277.95447 277.95447 37898.117 37898.117 204.87126 204.87126 79000 -44589.967 -44589.967 -44658.083 -44658.083 263.61579 263.61579 37895.612 37895.612 1964.7572 1964.7572 Loop time of 39.6444 on 1 procs for 1000 steps with 2000 atoms Performance: 2.179 ns/day, 11.012 hours/ns, 25.224 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.145 | 39.145 | 39.145 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28951 | 0.28951 | 0.28951 | 0.0 | 0.73 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16971 | 0.16971 | 0.16971 | 0.0 | 0.43 Other | | 0.03979 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20017 ave 20017 max 20017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82955e+06 ave 3.82955e+06 max 3.82955e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829548 Ave neighs/atom = 1914.77 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.336256221231, Press = -0.888964101282593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -44589.967 -44589.967 -44658.083 -44658.083 263.61579 263.61579 37895.612 37895.612 1964.7572 1964.7572 80000 -44587.051 -44587.051 -44660.558 -44660.558 284.47995 284.47995 37882.63 37882.63 6550.3145 6550.3145 Loop time of 39.2078 on 1 procs for 1000 steps with 2000 atoms Performance: 2.204 ns/day, 10.891 hours/ns, 25.505 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.561 | 38.561 | 38.561 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33995 | 0.33995 | 0.33995 | 0.0 | 0.87 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26782 | 0.26782 | 0.26782 | 0.0 | 0.68 Other | | 0.03949 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20024 ave 20024 max 20024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82986e+06 ave 3.82986e+06 max 3.82986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829856 Ave neighs/atom = 1914.93 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.366246102956, Press = -0.457883640202136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -44587.051 -44587.051 -44660.558 -44660.558 284.47995 284.47995 37882.63 37882.63 6550.3145 6550.3145 81000 -44587.433 -44587.433 -44657.199 -44657.199 270.00112 270.00112 37893.087 37893.087 2999.4982 2999.4982 Loop time of 39.71 on 1 procs for 1000 steps with 2000 atoms Performance: 2.176 ns/day, 11.031 hours/ns, 25.183 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.129 | 39.129 | 39.129 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25075 | 0.25075 | 0.25075 | 0.0 | 0.63 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25039 | 0.25039 | 0.25039 | 0.0 | 0.63 Other | | 0.0795 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20044 ave 20044 max 20044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83162e+06 ave 3.83162e+06 max 3.83162e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831618 Ave neighs/atom = 1915.81 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.367326026357, Press = 0.0783834320066865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -44587.433 -44587.433 -44657.199 -44657.199 270.00112 270.00112 37893.087 37893.087 2999.4982 2999.4982 82000 -44586.56 -44586.56 -44657.448 -44657.448 274.34396 274.34396 37907.856 37907.856 -2896.2173 -2896.2173 Loop time of 39.5408 on 1 procs for 1000 steps with 2000 atoms Performance: 2.185 ns/day, 10.984 hours/ns, 25.290 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.002 | 39.002 | 39.002 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2495 | 0.2495 | 0.2495 | 0.0 | 0.63 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.24997 | 0.24997 | 0.24997 | 0.0 | 0.63 Other | | 0.03955 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20027 ave 20027 max 20027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83008e+06 ave 3.83008e+06 max 3.83008e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830082 Ave neighs/atom = 1915.04 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.403992664528, Press = -0.442619651073504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -44586.56 -44586.56 -44657.448 -44657.448 274.34396 274.34396 37907.856 37907.856 -2896.2173 -2896.2173 83000 -44588.318 -44588.318 -44658.386 -44658.386 271.17201 271.17201 37908.868 37908.868 -3352.2154 -3352.2154 Loop time of 40.5875 on 1 procs for 1000 steps with 2000 atoms Performance: 2.129 ns/day, 11.274 hours/ns, 24.638 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.088 | 40.088 | 40.088 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26955 | 0.26955 | 0.26955 | 0.0 | 0.66 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20026 | 0.20026 | 0.20026 | 0.0 | 0.49 Other | | 0.0297 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20025 ave 20025 max 20025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82907e+06 ave 3.82907e+06 max 3.82907e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829068 Ave neighs/atom = 1914.53 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.410500619738, Press = -0.693548545110078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -44588.318 -44588.318 -44658.386 -44658.386 271.17201 271.17201 37908.868 37908.868 -3352.2154 -3352.2154 84000 -44590.457 -44590.457 -44660.427 -44660.427 270.79156 270.79156 37908.209 37908.209 -3730.3452 -3730.3452 Loop time of 38.112 on 1 procs for 1000 steps with 2000 atoms Performance: 2.267 ns/day, 10.587 hours/ns, 26.238 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.73 | 37.73 | 37.73 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23125 | 0.23125 | 0.23125 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13091 | 0.13091 | 0.13091 | 0.0 | 0.34 Other | | 0.0196 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20017 ave 20017 max 20017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82836e+06 ave 3.82836e+06 max 3.82836e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828358 Ave neighs/atom = 1914.18 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.414057668164, Press = -1.19692687641449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -44590.457 -44590.457 -44660.427 -44660.427 270.79156 270.79156 37908.209 37908.209 -3730.3452 -3730.3452 85000 -44586.936 -44586.936 -44659.21 -44659.21 279.70806 279.70806 37899.123 37899.123 176.39755 176.39755 Loop time of 37.8746 on 1 procs for 1000 steps with 2000 atoms Performance: 2.281 ns/day, 10.521 hours/ns, 26.403 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.414 | 37.414 | 37.414 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19024 | 0.19024 | 0.19024 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21062 | 0.21062 | 0.21062 | 0.0 | 0.56 Other | | 0.05984 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20013 ave 20013 max 20013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82895e+06 ave 3.82895e+06 max 3.82895e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828946 Ave neighs/atom = 1914.47 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.394153737127, Press = -0.874852543342852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -44586.936 -44586.936 -44659.21 -44659.21 279.70806 279.70806 37899.123 37899.123 176.39755 176.39755 86000 -44590.043 -44590.043 -44660.465 -44660.465 272.54008 272.54008 37890.815 37890.815 3568.5428 3568.5428 Loop time of 38.9378 on 1 procs for 1000 steps with 2000 atoms Performance: 2.219 ns/day, 10.816 hours/ns, 25.682 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.497 | 38.497 | 38.497 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19075 | 0.19075 | 0.19075 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1704 | 0.1704 | 0.1704 | 0.0 | 0.44 Other | | 0.07967 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20020 ave 20020 max 20020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82967e+06 ave 3.82967e+06 max 3.82967e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829670 Ave neighs/atom = 1914.84 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.379892901567, Press = -0.508282983484985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -44590.043 -44590.043 -44660.465 -44660.465 272.54008 272.54008 37890.815 37890.815 3568.5428 3568.5428 87000 -44588.1 -44588.1 -44659.849 -44659.849 277.67366 277.67366 37894.567 37894.567 2071.9617 2071.9617 Loop time of 36.4811 on 1 procs for 1000 steps with 2000 atoms Performance: 2.368 ns/day, 10.134 hours/ns, 27.411 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.081 | 36.081 | 36.081 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21005 | 0.21005 | 0.21005 | 0.0 | 0.58 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15004 | 0.15004 | 0.15004 | 0.0 | 0.41 Other | | 0.03947 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20019 ave 20019 max 20019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8301e+06 ave 3.8301e+06 max 3.8301e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830102 Ave neighs/atom = 1915.05 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.373490735184, Press = -0.0830980527423884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -44588.1 -44588.1 -44659.849 -44659.849 277.67366 277.67366 37894.567 37894.567 2071.9617 2071.9617 88000 -44589.395 -44589.395 -44659.384 -44659.384 270.86207 270.86207 37908.665 37908.665 -3653.417 -3653.417 Loop time of 33.1728 on 1 procs for 1000 steps with 2000 atoms Performance: 2.605 ns/day, 9.215 hours/ns, 30.145 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.742 | 32.742 | 32.742 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21007 | 0.21007 | 0.21007 | 0.0 | 0.63 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18115 | 0.18115 | 0.18115 | 0.0 | 0.55 Other | | 0.03977 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20035 ave 20035 max 20035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82978e+06 ave 3.82978e+06 max 3.82978e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829780 Ave neighs/atom = 1914.89 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.373251430237, Press = -0.198961992323035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -44589.395 -44589.395 -44659.384 -44659.384 270.86207 270.86207 37908.665 37908.665 -3653.417 -3653.417 89000 -44588.453 -44588.453 -44658.393 -44658.393 270.67517 270.67517 37908.41 37908.41 -3121.596 -3121.596 Loop time of 33.2071 on 1 procs for 1000 steps with 2000 atoms Performance: 2.602 ns/day, 9.224 hours/ns, 30.114 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.698 | 32.698 | 32.698 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25877 | 0.25877 | 0.25877 | 0.0 | 0.78 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.21104 | 0.21104 | 0.21104 | 0.0 | 0.64 Other | | 0.0395 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20017 ave 20017 max 20017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82849e+06 ave 3.82849e+06 max 3.82849e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828492 Ave neighs/atom = 1914.25 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.373867538252, Press = -0.668029517245578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -44588.453 -44588.453 -44658.393 -44658.393 270.67517 270.67517 37908.41 37908.41 -3121.596 -3121.596 90000 -44586.656 -44586.656 -44657.26 -44657.26 273.24361 273.24361 37907.381 37907.381 -2736.7152 -2736.7152 Loop time of 29.2954 on 1 procs for 1000 steps with 2000 atoms Performance: 2.949 ns/day, 8.138 hours/ns, 34.135 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.906 | 28.906 | 28.906 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22874 | 0.22874 | 0.22874 | 0.0 | 0.78 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13064 | 0.13064 | 0.13064 | 0.0 | 0.45 Other | | 0.02958 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20009 ave 20009 max 20009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82835e+06 ave 3.82835e+06 max 3.82835e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828350 Ave neighs/atom = 1914.17 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.393790019338, Press = -0.799682807362787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -44586.656 -44586.656 -44657.26 -44657.26 273.24361 273.24361 37907.381 37907.381 -2736.7152 -2736.7152 91000 -44588.635 -44588.635 -44658.651 -44658.651 270.9706 270.9706 37895.738 37895.738 1556.5807 1556.5807 Loop time of 31.6235 on 1 procs for 1000 steps with 2000 atoms Performance: 2.732 ns/day, 8.784 hours/ns, 31.622 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.212 | 31.212 | 31.212 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14802 | 0.14802 | 0.14802 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21405 | 0.21405 | 0.21405 | 0.0 | 0.68 Other | | 0.04944 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20031 ave 20031 max 20031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82875e+06 ave 3.82875e+06 max 3.82875e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828748 Ave neighs/atom = 1914.37 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.402106193341, Press = -0.919055231335237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -44588.635 -44588.635 -44658.651 -44658.651 270.9706 270.9706 37895.738 37895.738 1556.5807 1556.5807 92000 -44590.586 -44590.586 -44658.804 -44658.804 264.00998 264.00998 37885.957 37885.957 5491.0984 5491.0984 Loop time of 28.5879 on 1 procs for 1000 steps with 2000 atoms Performance: 3.022 ns/day, 7.941 hours/ns, 34.980 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.289 | 28.289 | 28.289 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14823 | 0.14823 | 0.14823 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13149 | 0.13149 | 0.13149 | 0.0 | 0.46 Other | | 0.01962 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20011 ave 20011 max 20011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82981e+06 ave 3.82981e+06 max 3.82981e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829810 Ave neighs/atom = 1914.9 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.406126976263, Press = -0.705116899643115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -44590.586 -44590.586 -44658.804 -44658.804 264.00998 264.00998 37885.957 37885.957 5491.0984 5491.0984 93000 -44586.422 -44586.422 -44656.7 -44656.7 271.98252 271.98252 37885.963 37885.963 6385.5042 6385.5042 Loop time of 32.0225 on 1 procs for 1000 steps with 2000 atoms Performance: 2.698 ns/day, 8.895 hours/ns, 31.228 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.573 | 31.573 | 31.573 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17853 | 0.17853 | 0.17853 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25177 | 0.25177 | 0.25177 | 0.0 | 0.79 Other | | 0.01957 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20047 ave 20047 max 20047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8309e+06 ave 3.8309e+06 max 3.8309e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830902 Ave neighs/atom = 1915.45 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.397609894805, Press = -0.227482321157573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -44586.422 -44586.422 -44656.7 -44656.7 271.98252 271.98252 37885.963 37885.963 6385.5042 6385.5042 94000 -44588.509 -44588.509 -44659.221 -44659.221 273.66361 273.66361 37894.059 37894.059 2235.2696 2235.2696 Loop time of 32.5358 on 1 procs for 1000 steps with 2000 atoms Performance: 2.656 ns/day, 9.038 hours/ns, 30.735 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.126 | 32.126 | 32.126 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19939 | 0.19939 | 0.19939 | 0.0 | 0.61 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19115 | 0.19115 | 0.19115 | 0.0 | 0.59 Other | | 0.01955 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20023 ave 20023 max 20023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8308e+06 ave 3.8308e+06 max 3.8308e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830802 Ave neighs/atom = 1915.4 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.393290002046, Press = -0.199188948812241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -44588.509 -44588.509 -44659.221 -44659.221 273.66361 273.66361 37894.059 37894.059 2235.2696 2235.2696 95000 -44587.811 -44587.811 -44660.403 -44660.403 280.93929 280.93929 37902.808 37902.808 -1611.0093 -1611.0093 Loop time of 31.4779 on 1 procs for 1000 steps with 2000 atoms Performance: 2.745 ns/day, 8.744 hours/ns, 31.768 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.077 | 31.077 | 31.077 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16965 | 0.16965 | 0.16965 | 0.0 | 0.54 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19122 | 0.19122 | 0.19122 | 0.0 | 0.61 Other | | 0.03975 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20027 ave 20027 max 20027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83012e+06 ave 3.83012e+06 max 3.83012e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830116 Ave neighs/atom = 1915.06 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.408784117995, Press = -0.366970559457144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -44587.811 -44587.811 -44660.403 -44660.403 280.93929 280.93929 37902.808 37902.808 -1611.0093 -1611.0093 96000 -44584.475 -44584.475 -44658.129 -44658.129 285.0488 285.0488 37905.915 37905.915 -2231.0474 -2231.0474 Loop time of 26.1077 on 1 procs for 1000 steps with 2000 atoms Performance: 3.309 ns/day, 7.252 hours/ns, 38.303 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.818 | 25.818 | 25.818 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16859 | 0.16859 | 0.16859 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10115 | 0.10115 | 0.10115 | 0.0 | 0.39 Other | | 0.0195 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20015 ave 20015 max 20015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82909e+06 ave 3.82909e+06 max 3.82909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829092 Ave neighs/atom = 1914.55 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.421059079162, Press = -0.627722108188809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -44584.475 -44584.475 -44658.129 -44658.129 285.0488 285.0488 37905.915 37905.915 -2231.0474 -2231.0474 97000 -44590.09 -44590.09 -44658.249 -44658.249 263.78079 263.78079 37901.744 37901.744 -694.15853 -694.15853 Loop time of 29.6567 on 1 procs for 1000 steps with 2000 atoms Performance: 2.913 ns/day, 8.238 hours/ns, 33.719 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.287 | 29.287 | 29.287 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18949 | 0.18949 | 0.18949 | 0.0 | 0.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16116 | 0.16116 | 0.16116 | 0.0 | 0.54 Other | | 0.01951 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20027 ave 20027 max 20027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82867e+06 ave 3.82867e+06 max 3.82867e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828666 Ave neighs/atom = 1914.33 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.437230315328, Press = -0.804039545267114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -44590.09 -44590.09 -44658.249 -44658.249 263.78079 263.78079 37901.744 37901.744 -694.15853 -694.15853 98000 -44587.278 -44587.278 -44658.199 -44658.199 274.46816 274.46816 37899.517 37899.517 260.01257 260.01257 Loop time of 22.5205 on 1 procs for 1000 steps with 2000 atoms Performance: 3.836 ns/day, 6.256 hours/ns, 44.404 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.203 | 22.203 | 22.203 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16754 | 0.16754 | 0.16754 | 0.0 | 0.74 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13038 | 0.13038 | 0.13038 | 0.0 | 0.58 Other | | 0.01952 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20007 ave 20007 max 20007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82913e+06 ave 3.82913e+06 max 3.82913e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829134 Ave neighs/atom = 1914.57 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.443440353629, Press = -1.07765137291541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -44587.278 -44587.278 -44658.199 -44658.199 274.46816 274.46816 37899.517 37899.517 260.01257 260.01257 99000 -44590.284 -44590.284 -44660.377 -44660.377 271.26921 271.26921 37881.053 37881.053 7353.5992 7353.5992 Loop time of 24.6405 on 1 procs for 1000 steps with 2000 atoms Performance: 3.506 ns/day, 6.845 hours/ns, 40.584 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.382 | 24.382 | 24.382 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14765 | 0.14765 | 0.14765 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.091602 | 0.091602 | 0.091602 | 0.0 | 0.37 Other | | 0.01958 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20029 ave 20029 max 20029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8294e+06 ave 3.8294e+06 max 3.8294e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829400 Ave neighs/atom = 1914.7 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.416052891536, Press = -0.65862435354558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -44590.284 -44590.284 -44660.377 -44660.377 271.26921 271.26921 37881.053 37881.053 7353.5992 7353.5992 100000 -44589.031 -44589.031 -44658.166 -44658.166 267.55955 267.55955 37887.644 37887.644 5028.0062 5028.0062 Loop time of 23.49 on 1 procs for 1000 steps with 2000 atoms Performance: 3.678 ns/day, 6.525 hours/ns, 42.571 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.171 | 23.171 | 23.171 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14792 | 0.14792 | 0.14792 | 0.0 | 0.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15166 | 0.15166 | 0.15166 | 0.0 | 0.65 Other | | 0.01938 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20040 ave 20040 max 20040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83137e+06 ave 3.83137e+06 max 3.83137e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831370 Ave neighs/atom = 1915.68 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.41782192028, Press = -0.379203267274009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -44589.031 -44589.031 -44658.166 -44658.166 267.55955 267.55955 37887.644 37887.644 5028.0062 5028.0062 101000 -44588.006 -44588.006 -44656.99 -44656.99 266.97726 266.97726 37898.449 37898.449 1154.9704 1154.9704 Loop time of 26.8472 on 1 procs for 1000 steps with 2000 atoms Performance: 3.218 ns/day, 7.458 hours/ns, 37.248 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.468 | 26.468 | 26.468 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22873 | 0.22873 | 0.22873 | 0.0 | 0.85 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.091257 | 0.091257 | 0.091257 | 0.0 | 0.34 Other | | 0.05941 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20042 ave 20042 max 20042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83073e+06 ave 3.83073e+06 max 3.83073e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830732 Ave neighs/atom = 1915.37 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.426857930884, Press = -0.306035685915076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -44588.006 -44588.006 -44656.99 -44656.99 266.97726 266.97726 37898.449 37898.449 1154.9704 1154.9704 102000 -44590.435 -44590.435 -44660.157 -44660.157 269.83196 269.83196 37902.76 37902.76 -1531.4718 -1531.4718 Loop time of 25.4811 on 1 procs for 1000 steps with 2000 atoms Performance: 3.391 ns/day, 7.078 hours/ns, 39.245 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.152 | 25.152 | 25.152 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17776 | 0.17776 | 0.17776 | 0.0 | 0.70 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1322 | 0.1322 | 0.1322 | 0.0 | 0.52 Other | | 0.01946 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20025 ave 20025 max 20025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82959e+06 ave 3.82959e+06 max 3.82959e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829594 Ave neighs/atom = 1914.8 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.43480492804, Press = -0.42123767646244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -44590.435 -44590.435 -44660.157 -44660.157 269.83196 269.83196 37902.76 37902.76 -1531.4718 -1531.4718 103000 -44586.838 -44586.838 -44657.464 -44657.464 273.32994 273.32994 37908.346 37908.346 -2880.0023 -2880.0023 Loop time of 25.3435 on 1 procs for 1000 steps with 2000 atoms Performance: 3.409 ns/day, 7.040 hours/ns, 39.458 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.014 | 25.014 | 25.014 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12901 | 0.12901 | 0.12901 | 0.0 | 0.51 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1414 | 0.1414 | 0.1414 | 0.0 | 0.56 Other | | 0.05955 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20023 ave 20023 max 20023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82891e+06 ave 3.82891e+06 max 3.82891e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828906 Ave neighs/atom = 1914.45 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.440847944976, Press = -0.609157558807277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -44586.838 -44586.838 -44657.464 -44657.464 273.32994 273.32994 37908.346 37908.346 -2880.0023 -2880.0023 104000 -44584.509 -44584.509 -44656.103 -44656.103 277.07368 277.07368 37912.123 37912.123 -4252.179 -4252.179 Loop time of 25.2987 on 1 procs for 1000 steps with 2000 atoms Performance: 3.415 ns/day, 7.027 hours/ns, 39.528 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.961 | 24.961 | 24.961 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14594 | 0.14594 | 0.14594 | 0.0 | 0.58 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17185 | 0.17185 | 0.17185 | 0.0 | 0.68 Other | | 0.01947 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19999 ave 19999 max 19999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82884e+06 ave 3.82884e+06 max 3.82884e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828838 Ave neighs/atom = 1914.42 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.438291211347, Press = -0.738617184208218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -44584.509 -44584.509 -44656.103 -44656.103 277.07368 277.07368 37912.123 37912.123 -4252.179 -4252.179 105000 -44588.96 -44588.96 -44658.897 -44658.897 270.66419 270.66419 37904.966 37904.966 -2093.557 -2093.557 Loop time of 24.094 on 1 procs for 1000 steps with 2000 atoms Performance: 3.586 ns/day, 6.693 hours/ns, 41.504 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.776 | 23.776 | 23.776 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12754 | 0.12754 | 0.12754 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13086 | 0.13086 | 0.13086 | 0.0 | 0.54 Other | | 0.05953 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20007 ave 20007 max 20007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82822e+06 ave 3.82822e+06 max 3.82822e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828218 Ave neighs/atom = 1914.11 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.456150635558, Press = -0.911361039078026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -44588.96 -44588.96 -44658.897 -44658.897 270.66419 270.66419 37904.966 37904.966 -2093.557 -2093.557 106000 -44582.939 -44582.939 -44655.963 -44655.963 282.6077 282.6077 37891.303 37891.303 4018.202 4018.202 Loop time of 26.3097 on 1 procs for 1000 steps with 2000 atoms Performance: 3.284 ns/day, 7.308 hours/ns, 38.009 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.97 | 25.97 | 25.97 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12866 | 0.12866 | 0.12866 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19186 | 0.19186 | 0.19186 | 0.0 | 0.73 Other | | 0.0196 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20025 ave 20025 max 20025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82905e+06 ave 3.82905e+06 max 3.82905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829050 Ave neighs/atom = 1914.53 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.467512733647, Press = -0.763041733777364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -44582.939 -44582.939 -44655.963 -44655.963 282.6077 282.6077 37891.303 37891.303 4018.202 4018.202 107000 -44589.109 -44589.109 -44658.804 -44658.804 269.72774 269.72774 37885.227 37885.227 5878.7572 5878.7572 Loop time of 21.9717 on 1 procs for 1000 steps with 2000 atoms Performance: 3.932 ns/day, 6.103 hours/ns, 45.513 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.653 | 21.653 | 21.653 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12738 | 0.12738 | 0.12738 | 0.0 | 0.58 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.17156 | 0.17156 | 0.17156 | 0.0 | 0.78 Other | | 0.01925 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20025 ave 20025 max 20025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83006e+06 ave 3.83006e+06 max 3.83006e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830056 Ave neighs/atom = 1915.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.480822461542, Press = -0.37979782073587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -44589.109 -44589.109 -44658.804 -44658.804 269.72774 269.72774 37885.227 37885.227 5878.7572 5878.7572 108000 -44586.506 -44586.506 -44658.294 -44658.294 277.82953 277.82953 37891.9 37891.9 3170.8377 3170.8377 Loop time of 23.9462 on 1 procs for 1000 steps with 2000 atoms Performance: 3.608 ns/day, 6.652 hours/ns, 41.760 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.697 | 23.697 | 23.697 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11759 | 0.11759 | 0.11759 | 0.0 | 0.49 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.091491 | 0.091491 | 0.091491 | 0.0 | 0.38 Other | | 0.03995 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20056 ave 20056 max 20056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83085e+06 ave 3.83085e+06 max 3.83085e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830848 Ave neighs/atom = 1915.42 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.496909001179, Press = -0.0637140966601055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -44586.506 -44586.506 -44658.294 -44658.294 277.82953 277.82953 37891.9 37891.9 3170.8377 3170.8377 109000 -44589.939 -44589.939 -44661.204 -44661.204 275.80076 275.80076 37907.516 37907.516 -3289.4646 -3289.4646 Loop time of 25.3919 on 1 procs for 1000 steps with 2000 atoms Performance: 3.403 ns/day, 7.053 hours/ns, 39.383 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.052 | 25.052 | 25.052 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16829 | 0.16829 | 0.16829 | 0.0 | 0.66 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13204 | 0.13204 | 0.13204 | 0.0 | 0.52 Other | | 0.03964 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20027 ave 20027 max 20027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83019e+06 ave 3.83019e+06 max 3.83019e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830186 Ave neighs/atom = 1915.09 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.497808848054, Press = -0.331167422329812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -44589.939 -44589.939 -44661.204 -44661.204 275.80076 275.80076 37907.516 37907.516 -3289.4646 -3289.4646 110000 -44591.744 -44591.744 -44659.261 -44659.261 261.29683 261.29683 37900.157 37900.157 -168.6579 -168.6579 Loop time of 25.41 on 1 procs for 1000 steps with 2000 atoms Performance: 3.400 ns/day, 7.058 hours/ns, 39.355 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.089 | 25.089 | 25.089 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14878 | 0.14878 | 0.14878 | 0.0 | 0.59 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15233 | 0.15233 | 0.15233 | 0.0 | 0.60 Other | | 0.0198 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20027 ave 20027 max 20027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82872e+06 ave 3.82872e+06 max 3.82872e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828716 Ave neighs/atom = 1914.36 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.48884770327, Press = -0.53169077570109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -44591.744 -44591.744 -44659.261 -44659.261 261.29683 261.29683 37900.157 37900.157 -168.6579 -168.6579 111000 -44587.129 -44587.129 -44657.958 -44657.958 274.11734 274.11734 37897.794 37897.794 995.60177 995.60177 Loop time of 26.4358 on 1 procs for 1000 steps with 2000 atoms Performance: 3.268 ns/day, 7.343 hours/ns, 37.827 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.115 | 26.115 | 26.115 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14845 | 0.14845 | 0.14845 | 0.0 | 0.56 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15186 | 0.15186 | 0.15186 | 0.0 | 0.57 Other | | 0.02013 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20025 ave 20025 max 20025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82938e+06 ave 3.82938e+06 max 3.82938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829376 Ave neighs/atom = 1914.69 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.469011719837, Press = -0.516862700422282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -44587.129 -44587.129 -44657.958 -44657.958 274.11734 274.11734 37897.794 37897.794 995.60177 995.60177 112000 -44590.181 -44590.181 -44659.791 -44659.791 269.39959 269.39959 37908.047 37908.047 -3486.9591 -3486.9591 Loop time of 34.9355 on 1 procs for 1000 steps with 2000 atoms Performance: 2.473 ns/day, 9.704 hours/ns, 28.624 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.597 | 34.597 | 34.597 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1316 | 0.1316 | 0.1316 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18742 | 0.18742 | 0.18742 | 0.0 | 0.54 Other | | 0.01945 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20025 ave 20025 max 20025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82974e+06 ave 3.82974e+06 max 3.82974e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829742 Ave neighs/atom = 1914.87 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.449449517999, Press = -0.559544580837203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -44590.181 -44590.181 -44659.791 -44659.791 269.39959 269.39959 37908.047 37908.047 -3486.9591 -3486.9591 113000 -44587.325 -44587.325 -44658.137 -44658.137 274.04815 274.04815 37918.281 37918.281 -6989.9861 -6989.9861 Loop time of 32.1604 on 1 procs for 1000 steps with 2000 atoms Performance: 2.687 ns/day, 8.933 hours/ns, 31.094 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.662 | 31.662 | 31.662 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27124 | 0.27124 | 0.27124 | 0.0 | 0.84 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16744 | 0.16744 | 0.16744 | 0.0 | 0.52 Other | | 0.05946 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20013 ave 20013 max 20013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82829e+06 ave 3.82829e+06 max 3.82829e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828288 Ave neighs/atom = 1914.14 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.425612782081, Press = -0.85159190305005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -44587.325 -44587.325 -44658.137 -44658.137 274.04815 274.04815 37918.281 37918.281 -6989.9861 -6989.9861 114000 -44589.438 -44589.438 -44658.793 -44658.793 268.41129 268.41129 37912.838 37912.838 -5341.9104 -5341.9104 Loop time of 32.325 on 1 procs for 1000 steps with 2000 atoms Performance: 2.673 ns/day, 8.979 hours/ns, 30.936 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.01 | 32.01 | 32.01 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15076 | 0.15076 | 0.15076 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12703 | 0.12703 | 0.12703 | 0.0 | 0.39 Other | | 0.03755 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20013 ave 20013 max 20013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8277e+06 ave 3.8277e+06 max 3.8277e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3827700 Ave neighs/atom = 1913.85 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.412362120834, Press = -0.911125943683369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -44589.438 -44589.438 -44658.793 -44658.793 268.41129 268.41129 37912.838 37912.838 -5341.9104 -5341.9104 115000 -44588.942 -44588.942 -44660.838 -44660.838 278.24542 278.24542 37902.077 37902.077 -1499.2123 -1499.2123 Loop time of 29.0871 on 1 procs for 1000 steps with 2000 atoms Performance: 2.970 ns/day, 8.080 hours/ns, 34.379 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.705 | 28.705 | 28.705 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19499 | 0.19499 | 0.19499 | 0.0 | 0.67 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12743 | 0.12743 | 0.12743 | 0.0 | 0.44 Other | | 0.05949 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20020 ave 20020 max 20020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82786e+06 ave 3.82786e+06 max 3.82786e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3827862 Ave neighs/atom = 1913.93 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.414489883075, Press = -0.828743953441947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -44588.942 -44588.942 -44660.838 -44660.838 278.24542 278.24542 37902.077 37902.077 -1499.2123 -1499.2123 116000 -44586.737 -44586.737 -44657.127 -44657.127 272.41534 272.41534 37898.729 37898.729 737.25567 737.25567 Loop time of 28.2536 on 1 procs for 1000 steps with 2000 atoms Performance: 3.058 ns/day, 7.848 hours/ns, 35.394 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.895 | 27.895 | 27.895 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2109 | 0.2109 | 0.2109 | 0.0 | 0.75 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12817 | 0.12817 | 0.12817 | 0.0 | 0.45 Other | | 0.01961 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20029 ave 20029 max 20029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82914e+06 ave 3.82914e+06 max 3.82914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829142 Ave neighs/atom = 1914.57 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.408098674803, Press = -0.564345543572308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -44586.737 -44586.737 -44657.127 -44657.127 272.41534 272.41534 37898.729 37898.729 737.25567 737.25567 117000 -44589.673 -44589.673 -44659.495 -44659.495 270.22004 270.22004 37892.482 37892.482 2736.8438 2736.8438 Loop time of 26.1569 on 1 procs for 1000 steps with 2000 atoms Performance: 3.303 ns/day, 7.266 hours/ns, 38.231 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.788 | 25.788 | 25.788 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20023 | 0.20023 | 0.20023 | 0.0 | 0.77 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10877 | 0.10877 | 0.10877 | 0.0 | 0.42 Other | | 0.05958 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19997 ave 19997 max 19997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82944e+06 ave 3.82944e+06 max 3.82944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829440 Ave neighs/atom = 1914.72 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.383778093086, Press = -0.531031586518959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -44589.673 -44589.673 -44659.495 -44659.495 270.22004 270.22004 37892.482 37892.482 2736.8438 2736.8438 118000 -44588.117 -44588.117 -44658.327 -44658.327 271.72187 271.72187 37880.324 37880.324 8189.8134 8189.8134 Loop time of 27.6518 on 1 procs for 1000 steps with 2000 atoms Performance: 3.125 ns/day, 7.681 hours/ns, 36.164 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.414 | 27.414 | 27.414 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13038 | 0.13038 | 0.13038 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087977 | 0.087977 | 0.087977 | 0.0 | 0.32 Other | | 0.01948 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20025 ave 20025 max 20025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83016e+06 ave 3.83016e+06 max 3.83016e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830158 Ave neighs/atom = 1915.08 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.383016423732, Press = -0.162464266711959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -44588.117 -44588.117 -44658.327 -44658.327 271.72187 271.72187 37880.324 37880.324 8189.8134 8189.8134 119000 -44584.212 -44584.212 -44657.51 -44657.51 283.67233 283.67233 37891.93 37891.93 3406.8438 3406.8438 Loop time of 25.9977 on 1 procs for 1000 steps with 2000 atoms Performance: 3.323 ns/day, 7.222 hours/ns, 38.465 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.701 | 25.701 | 25.701 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14972 | 0.14972 | 0.14972 | 0.0 | 0.58 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12774 | 0.12774 | 0.12774 | 0.0 | 0.49 Other | | 0.01942 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20033 ave 20033 max 20033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83099e+06 ave 3.83099e+06 max 3.83099e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830992 Ave neighs/atom = 1915.5 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.383759339304, Press = 0.0166039450713154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -44584.212 -44584.212 -44657.51 -44657.51 283.67233 283.67233 37891.93 37891.93 3406.8438 3406.8438 120000 -44588.902 -44588.902 -44658.949 -44658.949 271.08783 271.08783 37901.593 37901.593 -566.16398 -566.16398 Loop time of 29.2469 on 1 procs for 1000 steps with 2000 atoms Performance: 2.954 ns/day, 8.124 hours/ns, 34.192 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.939 | 28.939 | 28.939 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16022 | 0.16022 | 0.16022 | 0.0 | 0.55 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.1285 | 0.1285 | 0.1285 | 0.0 | 0.44 Other | | 0.0195 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20013 ave 20013 max 20013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83025e+06 ave 3.83025e+06 max 3.83025e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830246 Ave neighs/atom = 1915.12 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.413594765128, Press = -0.304322642742493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -44588.902 -44588.902 -44658.949 -44658.949 271.08783 271.08783 37901.593 37901.593 -566.16398 -566.16398 121000 -44587.549 -44587.549 -44655.763 -44655.763 263.99782 263.99782 37904.871 37904.871 -1381.6447 -1381.6447 Loop time of 26.1837 on 1 procs for 1000 steps with 2000 atoms Performance: 3.300 ns/day, 7.273 hours/ns, 38.192 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.885 | 25.885 | 25.885 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19011 | 0.19011 | 0.19011 | 0.0 | 0.73 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.088047 | 0.088047 | 0.088047 | 0.0 | 0.34 Other | | 0.02006 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20001 ave 20001 max 20001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8293e+06 ave 3.8293e+06 max 3.8293e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829302 Ave neighs/atom = 1914.65 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.402978737334, Press = -0.439313199048942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -44587.549 -44587.549 -44655.763 -44655.763 263.99782 263.99782 37904.871 37904.871 -1381.6447 -1381.6447 122000 -44591.424 -44591.424 -44659.506 -44659.506 263.48481 263.48481 37900.929 37900.929 -515.90731 -515.90731 Loop time of 28.826 on 1 procs for 1000 steps with 2000 atoms Performance: 2.997 ns/day, 8.007 hours/ns, 34.691 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.426 | 28.426 | 28.426 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27136 | 0.27136 | 0.27136 | 0.0 | 0.94 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10861 | 0.10861 | 0.10861 | 0.0 | 0.38 Other | | 0.01975 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20023 ave 20023 max 20023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82886e+06 ave 3.82886e+06 max 3.82886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828858 Ave neighs/atom = 1914.43 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.385686282705, Press = -0.469764874554944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -44591.424 -44591.424 -44659.506 -44659.506 263.48481 263.48481 37900.929 37900.929 -515.90731 -515.90731 123000 -44587.218 -44587.218 -44658.791 -44658.791 276.99726 276.99726 37900.712 37900.712 -15.885586 -15.885586 Loop time of 27.344 on 1 procs for 1000 steps with 2000 atoms Performance: 3.160 ns/day, 7.596 hours/ns, 36.571 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.994 | 26.994 | 26.994 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18149 | 0.18149 | 0.18149 | 0.0 | 0.66 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14861 | 0.14861 | 0.14861 | 0.0 | 0.54 Other | | 0.01953 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20031 ave 20031 max 20031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82907e+06 ave 3.82907e+06 max 3.82907e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829070 Ave neighs/atom = 1914.54 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.374861910601, Press = -0.505150858146816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -44587.218 -44587.218 -44658.791 -44658.791 276.99726 276.99726 37900.712 37900.712 -15.885586 -15.885586 124000 -44590.464 -44590.464 -44659.597 -44659.597 267.55186 267.55186 37900.343 37900.343 -204.92879 -204.92879 Loop time of 26.3267 on 1 procs for 1000 steps with 2000 atoms Performance: 3.282 ns/day, 7.313 hours/ns, 37.984 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.048 | 26.048 | 26.048 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1506 | 0.1506 | 0.1506 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.088334 | 0.088334 | 0.088334 | 0.0 | 0.34 Other | | 0.03964 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20031 ave 20031 max 20031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82935e+06 ave 3.82935e+06 max 3.82935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829350 Ave neighs/atom = 1914.67 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.366746649019, Press = -0.568003197602719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -44590.464 -44590.464 -44659.597 -44659.597 267.55186 267.55186 37900.343 37900.343 -204.92879 -204.92879 125000 -44587.761 -44587.761 -44660.288 -44660.288 280.68591 280.68591 37897.306 37897.306 649.51029 649.51029 Loop time of 23.5062 on 1 procs for 1000 steps with 2000 atoms Performance: 3.676 ns/day, 6.530 hours/ns, 42.542 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.239 | 23.239 | 23.239 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12982 | 0.12982 | 0.12982 | 0.0 | 0.55 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10794 | 0.10794 | 0.10794 | 0.0 | 0.46 Other | | 0.0294 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20015 ave 20015 max 20015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82953e+06 ave 3.82953e+06 max 3.82953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829530 Ave neighs/atom = 1914.77 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.362289811601, Press = -0.701015031084405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -44587.761 -44587.761 -44660.288 -44660.288 280.68591 280.68591 37897.306 37897.306 649.51029 649.51029 126000 -44589.687 -44589.687 -44660.462 -44660.462 273.90756 273.90756 37894.863 37894.863 1806.8586 1806.8586 Loop time of 26.1901 on 1 procs for 1000 steps with 2000 atoms Performance: 3.299 ns/day, 7.275 hours/ns, 38.182 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.877 | 25.877 | 25.877 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15136 | 0.15136 | 0.15136 | 0.0 | 0.58 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.46 Other | | 0.0401 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20021 ave 20021 max 20021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82955e+06 ave 3.82955e+06 max 3.82955e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829548 Ave neighs/atom = 1914.77 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.361338187131, Press = -0.595827360918673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -44589.687 -44589.687 -44660.462 -44660.462 273.90756 273.90756 37894.863 37894.863 1806.8586 1806.8586 127000 -44587.115 -44587.115 -44658.379 -44658.379 275.79708 275.79708 37893.198 37893.198 2892.5143 2892.5143 Loop time of 31.2953 on 1 procs for 1000 steps with 2000 atoms Performance: 2.761 ns/day, 8.693 hours/ns, 31.954 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.905 | 30.905 | 30.905 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20012 | 0.20012 | 0.20012 | 0.0 | 0.64 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14987 | 0.14987 | 0.14987 | 0.0 | 0.48 Other | | 0.04019 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20007 ave 20007 max 20007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82994e+06 ave 3.82994e+06 max 3.82994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829938 Ave neighs/atom = 1914.97 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.35429318349, Press = -0.4043552782043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -44587.115 -44587.115 -44658.379 -44658.379 275.79708 275.79708 37893.198 37893.198 2892.5143 2892.5143 128000 -44587.939 -44587.939 -44660.123 -44660.123 279.35974 279.35974 37893.491 37893.491 2322.3714 2322.3714 Loop time of 32.0422 on 1 procs for 1000 steps with 2000 atoms Performance: 2.696 ns/day, 8.901 hours/ns, 31.209 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.616 | 31.616 | 31.616 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21578 | 0.21578 | 0.21578 | 0.0 | 0.67 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18983 | 0.18983 | 0.18983 | 0.0 | 0.59 Other | | 0.02034 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20017 ave 20017 max 20017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82969e+06 ave 3.82969e+06 max 3.82969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829692 Ave neighs/atom = 1914.85 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.355577324199, Press = -0.109172082823707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -44587.939 -44587.939 -44660.123 -44660.123 279.35974 279.35974 37893.491 37893.491 2322.3714 2322.3714 129000 -44587.892 -44587.892 -44657.718 -44657.718 270.23435 270.23435 37910.99 37910.99 -4292.8117 -4292.8117 Loop time of 32.9591 on 1 procs for 1000 steps with 2000 atoms Performance: 2.621 ns/day, 9.155 hours/ns, 30.341 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.494 | 32.494 | 32.494 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25379 | 0.25379 | 0.25379 | 0.0 | 0.77 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19093 | 0.19093 | 0.19093 | 0.0 | 0.58 Other | | 0.02016 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20021 ave 20021 max 20021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82989e+06 ave 3.82989e+06 max 3.82989e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829894 Ave neighs/atom = 1914.95 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.350427665119, Press = -0.298018140118932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -44587.892 -44587.892 -44657.718 -44657.718 270.23435 270.23435 37910.99 37910.99 -4292.8117 -4292.8117 130000 -44588.751 -44588.751 -44660.218 -44660.218 276.58249 276.58249 37911.944 37911.944 -5087.578 -5087.578 Loop time of 31.5122 on 1 procs for 1000 steps with 2000 atoms Performance: 2.742 ns/day, 8.753 hours/ns, 31.734 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.167 | 31.167 | 31.167 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23415 | 0.23415 | 0.23415 | 0.0 | 0.74 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.090472 | 0.090472 | 0.090472 | 0.0 | 0.29 Other | | 0.02024 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20017 ave 20017 max 20017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82848e+06 ave 3.82848e+06 max 3.82848e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828476 Ave neighs/atom = 1914.24 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.350400983211, Press = -0.60615893344598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -44588.751 -44588.751 -44660.218 -44660.218 276.58249 276.58249 37911.944 37911.944 -5087.578 -5087.578 131000 -44586.4 -44586.4 -44658.462 -44658.462 278.88648 278.88648 37917.36 37917.36 -7031.6272 -7031.6272 Loop time of 28.5009 on 1 procs for 1000 steps with 2000 atoms Performance: 3.031 ns/day, 7.917 hours/ns, 35.087 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.218 | 28.218 | 28.218 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1325 | 0.1325 | 0.1325 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1302 | 0.1302 | 0.1302 | 0.0 | 0.46 Other | | 0.02028 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20027 ave 20027 max 20027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82848e+06 ave 3.82848e+06 max 3.82848e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828482 Ave neighs/atom = 1914.24 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.34665768095, Press = -0.773771674400455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -44586.4 -44586.4 -44658.462 -44658.462 278.88648 278.88648 37917.36 37917.36 -7031.6272 -7031.6272 132000 -44589.343 -44589.343 -44659.751 -44659.751 272.48609 272.48609 37903.752 37903.752 -1479.5158 -1479.5158 Loop time of 33.0368 on 1 procs for 1000 steps with 2000 atoms Performance: 2.615 ns/day, 9.177 hours/ns, 30.269 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.536 | 32.536 | 32.536 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28707 | 0.28707 | 0.28707 | 0.0 | 0.87 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17292 | 0.17292 | 0.17292 | 0.0 | 0.52 Other | | 0.04063 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20019 ave 20019 max 20019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8278e+06 ave 3.8278e+06 max 3.8278e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3827804 Ave neighs/atom = 1913.9 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.356437068049, Press = -0.896914558604386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -44589.343 -44589.343 -44659.751 -44659.751 272.48609 272.48609 37903.752 37903.752 -1479.5158 -1479.5158 133000 -44586.282 -44586.282 -44658.28 -44658.28 278.638 278.638 37898.136 37898.136 1150.0968 1150.0968 Loop time of 36.5498 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.153 hours/ns, 27.360 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.223 | 36.223 | 36.223 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17717 | 0.17717 | 0.17717 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12856 | 0.12856 | 0.12856 | 0.0 | 0.35 Other | | 0.02145 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20027 ave 20027 max 20027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82899e+06 ave 3.82899e+06 max 3.82899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828990 Ave neighs/atom = 1914.49 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.370662374367, Press = -0.51176459460009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -44586.282 -44586.282 -44658.28 -44658.28 278.638 278.638 37898.136 37898.136 1150.0968 1150.0968 134000 -44591.241 -44591.241 -44660.528 -44660.528 268.14912 268.14912 37894.787 37894.787 1675.2873 1675.2873 Loop time of 37.0154 on 1 procs for 1000 steps with 2000 atoms Performance: 2.334 ns/day, 10.282 hours/ns, 27.016 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.534 | 36.534 | 36.534 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2368 | 0.2368 | 0.2368 | 0.0 | 0.64 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20376 | 0.20376 | 0.20376 | 0.0 | 0.55 Other | | 0.04117 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20009 ave 20009 max 20009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82955e+06 ave 3.82955e+06 max 3.82955e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829552 Ave neighs/atom = 1914.78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.3607668054, Press = -0.397798920433739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -44591.241 -44591.241 -44660.528 -44660.528 268.14912 268.14912 37894.787 37894.787 1675.2873 1675.2873 135000 -44589.654 -44589.654 -44659.148 -44659.148 268.94626 268.94626 37898.345 37898.345 438.98061 438.98061 Loop time of 36.9017 on 1 procs for 1000 steps with 2000 atoms Performance: 2.341 ns/day, 10.250 hours/ns, 27.099 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.416 | 36.416 | 36.416 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2612 | 0.2612 | 0.2612 | 0.0 | 0.71 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20323 | 0.20323 | 0.20323 | 0.0 | 0.55 Other | | 0.02104 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20044 ave 20044 max 20044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82997e+06 ave 3.82997e+06 max 3.82997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829968 Ave neighs/atom = 1914.98 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.354951147742, Press = -0.329329087756549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -44589.654 -44589.654 -44659.148 -44659.148 268.94626 268.94626 37898.345 37898.345 438.98061 438.98061 136000 -44584.831 -44584.831 -44656.816 -44656.816 278.5884 278.5884 37902.105 37902.105 -535.82898 -535.82898 Loop time of 35.3478 on 1 procs for 1000 steps with 2000 atoms Performance: 2.444 ns/day, 9.819 hours/ns, 28.290 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.857 | 34.857 | 34.857 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25689 | 0.25689 | 0.25689 | 0.0 | 0.73 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17281 | 0.17281 | 0.17281 | 0.0 | 0.49 Other | | 0.06114 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20021 ave 20021 max 20021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82987e+06 ave 3.82987e+06 max 3.82987e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829870 Ave neighs/atom = 1914.93 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.358476173016, Press = -0.478661847426705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -44584.831 -44584.831 -44656.816 -44656.816 278.5884 278.5884 37902.105 37902.105 -535.82898 -535.82898 137000 -44588.64 -44588.64 -44659.326 -44659.326 273.56301 273.56301 37901.996 37901.996 -1087.0313 -1087.0313 Loop time of 38.114 on 1 procs for 1000 steps with 2000 atoms Performance: 2.267 ns/day, 10.587 hours/ns, 26.237 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.594 | 37.594 | 37.594 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2948 | 0.2948 | 0.2948 | 0.0 | 0.77 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1634 | 0.1634 | 0.1634 | 0.0 | 0.43 Other | | 0.06138 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20031 ave 20031 max 20031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82927e+06 ave 3.82927e+06 max 3.82927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829266 Ave neighs/atom = 1914.63 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.374154324619, Press = -0.517156699489909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -44588.64 -44588.64 -44659.326 -44659.326 273.56301 273.56301 37901.996 37901.996 -1087.0313 -1087.0313 138000 -44587.084 -44587.084 -44658.208 -44658.208 275.25852 275.25852 37898.886 37898.886 525.31961 525.31961 Loop time of 42.2406 on 1 procs for 1000 steps with 2000 atoms Performance: 2.045 ns/day, 11.733 hours/ns, 23.674 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.829 | 41.829 | 41.829 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27678 | 0.27678 | 0.27678 | 0.0 | 0.66 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.093771 | 0.093771 | 0.093771 | 0.0 | 0.22 Other | | 0.04151 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20042 ave 20042 max 20042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82917e+06 ave 3.82917e+06 max 3.82917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829170 Ave neighs/atom = 1914.59 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.382644424197, Press = -0.552127535741396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -44587.084 -44587.084 -44658.208 -44658.208 275.25852 275.25852 37898.886 37898.886 525.31961 525.31961 139000 -44587.383 -44587.383 -44657.179 -44657.179 270.12013 270.12013 37896.955 37896.955 1444.49 1444.49 Loop time of 48.8336 on 1 procs for 1000 steps with 2000 atoms Performance: 1.769 ns/day, 13.565 hours/ns, 20.478 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.293 | 48.293 | 48.293 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22717 | 0.22717 | 0.22717 | 0.0 | 0.47 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.27267 | 0.27267 | 0.27267 | 0.0 | 0.56 Other | | 0.04109 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20017 ave 20017 max 20017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82939e+06 ave 3.82939e+06 max 3.82939e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829392 Ave neighs/atom = 1914.7 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.370016116885, Press = -0.477918588953857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -44587.383 -44587.383 -44657.179 -44657.179 270.12013 270.12013 37896.955 37896.955 1444.49 1444.49 140000 -44591.353 -44591.353 -44660.984 -44660.984 269.48067 269.48067 37895.658 37895.658 1197.9575 1197.9575 Loop time of 45.3824 on 1 procs for 1000 steps with 2000 atoms Performance: 1.904 ns/day, 12.606 hours/ns, 22.035 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.639 | 44.639 | 44.639 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29842 | 0.29842 | 0.29842 | 0.0 | 0.66 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.3638 | 0.3638 | 0.3638 | 0.0 | 0.80 Other | | 0.08147 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20029 ave 20029 max 20029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82958e+06 ave 3.82958e+06 max 3.82958e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829582 Ave neighs/atom = 1914.79 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.352285786523, Press = -0.600861773352382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -44591.353 -44591.353 -44660.984 -44660.984 269.48067 269.48067 37895.658 37895.658 1197.9575 1197.9575 141000 -44588.426 -44588.426 -44659.566 -44659.566 275.31741 275.31741 37889.176 37889.176 4103.7773 4103.7773 Loop time of 45.0729 on 1 procs for 1000 steps with 2000 atoms Performance: 1.917 ns/day, 12.520 hours/ns, 22.186 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.561 | 44.561 | 44.561 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27783 | 0.27783 | 0.27783 | 0.0 | 0.62 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.17252 | 0.17252 | 0.17252 | 0.0 | 0.38 Other | | 0.06099 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20023 ave 20023 max 20023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8298e+06 ave 3.8298e+06 max 3.8298e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829798 Ave neighs/atom = 1914.9 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.343723241816, Press = -0.489704346032952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -44588.426 -44588.426 -44659.566 -44659.566 275.31741 275.31741 37889.176 37889.176 4103.7773 4103.7773 142000 -44586.025 -44586.025 -44657.345 -44657.345 276.01653 276.01653 37898.646 37898.646 1179.5793 1179.5793 Loop time of 42.8391 on 1 procs for 1000 steps with 2000 atoms Performance: 2.017 ns/day, 11.900 hours/ns, 23.343 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.235 | 42.235 | 42.235 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25676 | 0.25676 | 0.25676 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26629 | 0.26629 | 0.26629 | 0.0 | 0.62 Other | | 0.08109 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20027 ave 20027 max 20027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83047e+06 ave 3.83047e+06 max 3.83047e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830468 Ave neighs/atom = 1915.23 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.332038257831, Press = -0.348610307301207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -44586.025 -44586.025 -44657.345 -44657.345 276.01653 276.01653 37898.646 37898.646 1179.5793 1179.5793 143000 -44588.669 -44588.669 -44658.685 -44658.685 270.96942 270.96942 37909.219 37909.219 -3452.9278 -3452.9278 Loop time of 41.6838 on 1 procs for 1000 steps with 2000 atoms Performance: 2.073 ns/day, 11.579 hours/ns, 23.990 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.141 | 41.141 | 41.141 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.297 | 0.297 | 0.297 | 0.0 | 0.71 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20441 | 0.20441 | 0.20441 | 0.0 | 0.49 Other | | 0.04097 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20031 ave 20031 max 20031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82923e+06 ave 3.82923e+06 max 3.82923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829228 Ave neighs/atom = 1914.61 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.337245214858, Press = -0.35371853187599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -44588.669 -44588.669 -44658.685 -44658.685 270.96942 270.96942 37909.219 37909.219 -3452.9278 -3452.9278 144000 -44584.594 -44584.594 -44655.63 -44655.63 274.91714 274.91714 37916.616 37916.616 -6325.1573 -6325.1573 Loop time of 41.6142 on 1 procs for 1000 steps with 2000 atoms Performance: 2.076 ns/day, 11.559 hours/ns, 24.030 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.013 | 41.013 | 41.013 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25704 | 0.25704 | 0.25704 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28311 | 0.28311 | 0.28311 | 0.0 | 0.68 Other | | 0.06075 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20025 ave 20025 max 20025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82855e+06 ave 3.82855e+06 max 3.82855e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828554 Ave neighs/atom = 1914.28 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.35242556064, Press = -0.72935837037038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -44584.594 -44584.594 -44655.63 -44655.63 274.91714 274.91714 37916.616 37916.616 -6325.1573 -6325.1573 145000 -44588.355 -44588.355 -44659.509 -44659.509 275.37579 275.37579 37903.896 37903.896 -1719.2093 -1719.2093 Loop time of 40.0494 on 1 procs for 1000 steps with 2000 atoms Performance: 2.157 ns/day, 11.125 hours/ns, 24.969 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.51 | 39.51 | 39.51 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.236 | 0.236 | 0.236 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26236 | 0.26236 | 0.26236 | 0.0 | 0.66 Other | | 0.04073 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20011 ave 20011 max 20011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82776e+06 ave 3.82776e+06 max 3.82776e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3827764 Ave neighs/atom = 1913.88 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.357118599516, Press = -0.77159876054041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -44588.355 -44588.355 -44659.509 -44659.509 275.37579 275.37579 37903.896 37903.896 -1719.2093 -1719.2093 146000 -44590.402 -44590.402 -44657.82 -44657.82 260.91217 260.91217 37894.803 37894.803 1822.8961 1822.8961 Loop time of 38.5726 on 1 procs for 1000 steps with 2000 atoms Performance: 2.240 ns/day, 10.715 hours/ns, 25.925 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.002 | 38.002 | 38.002 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27687 | 0.27687 | 0.27687 | 0.0 | 0.72 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23268 | 0.23268 | 0.23268 | 0.0 | 0.60 Other | | 0.06089 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20031 ave 20031 max 20031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82901e+06 ave 3.82901e+06 max 3.82901e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829006 Ave neighs/atom = 1914.5 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.355037985374, Press = -0.509006189390991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -44590.402 -44590.402 -44657.82 -44657.82 260.91217 260.91217 37894.803 37894.803 1822.8961 1822.8961 147000 -44587.465 -44587.465 -44659.014 -44659.014 276.89848 276.89848 37884.426 37884.426 6196.4457 6196.4457 Loop time of 38.0191 on 1 procs for 1000 steps with 2000 atoms Performance: 2.273 ns/day, 10.561 hours/ns, 26.303 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.551 | 37.551 | 37.551 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27575 | 0.27575 | 0.27575 | 0.0 | 0.73 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17201 | 0.17201 | 0.17201 | 0.0 | 0.45 Other | | 0.02078 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20046 ave 20046 max 20046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82997e+06 ave 3.82997e+06 max 3.82997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829974 Ave neighs/atom = 1914.99 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.342893592163, Press = -0.265369625109071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -44587.465 -44587.465 -44659.014 -44659.014 276.89848 276.89848 37884.426 37884.426 6196.4457 6196.4457 148000 -44588.843 -44588.843 -44660.527 -44660.527 277.42421 277.42421 37895.867 37895.867 1409.697 1409.697 Loop time of 38.7908 on 1 procs for 1000 steps with 2000 atoms Performance: 2.227 ns/day, 10.775 hours/ns, 25.779 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.172 | 38.172 | 38.172 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31561 | 0.31561 | 0.31561 | 0.0 | 0.81 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24236 | 0.24236 | 0.24236 | 0.0 | 0.62 Other | | 0.06083 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20029 ave 20029 max 20029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83095e+06 ave 3.83095e+06 max 3.83095e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830950 Ave neighs/atom = 1915.47 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 37899.9537167083 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0