# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.518121153116226*${_u_distance} variable latticeconst_converted equal 3.518121153116226*1 lattice fcc ${latticeconst_converted} lattice fcc 3.51812115311623 Lattice spacing in x,y,z = 3.51812 3.51812 3.51812 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.1812 35.1812 35.1812) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00049305 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevKramerHao_2012_Ni__MO_832600236922_005 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43544.4062775744 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43544.4062775744/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43544.4062775744/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43544.4062775744/(1*1*${_u_distance}) variable V0_metal equal 43544.4062775744/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43544.4062775744*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43544.4062775744 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17400.841 -17400.841 -17542.035 -17542.035 273.15 273.15 43544.406 43544.406 3463.3542 3463.3542 1000 -17254.412 -17254.412 -17395.842 -17395.842 273.60514 273.60514 43801.881 43801.881 2493.6477 2493.6477 Loop time of 45.9649 on 1 procs for 1000 steps with 4000 atoms Performance: 1.880 ns/day, 12.768 hours/ns, 21.756 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.33 | 45.33 | 45.33 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21315 | 0.21315 | 0.21315 | 0.0 | 0.46 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.35995 | 0.35995 | 0.35995 | 0.0 | 0.78 Other | | 0.06162 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17254.412 -17254.412 -17395.842 -17395.842 273.60514 273.60514 43801.881 43801.881 2493.6477 2493.6477 2000 -17262.059 -17262.059 -17400.778 -17400.778 268.36069 268.36069 43839.425 43839.425 601.86007 601.86007 Loop time of 45.9579 on 1 procs for 1000 steps with 4000 atoms Performance: 1.880 ns/day, 12.766 hours/ns, 21.759 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.243 | 45.243 | 45.243 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22328 | 0.22328 | 0.22328 | 0.0 | 0.49 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.42971 | 0.42971 | 0.42971 | 0.0 | 0.94 Other | | 0.06162 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790822 ave 790822 max 790822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790822 Ave neighs/atom = 197.706 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17262.059 -17262.059 -17400.778 -17400.778 268.36069 268.36069 43839.425 43839.425 601.86007 601.86007 3000 -17262.118 -17262.118 -17401.93 -17401.93 270.47501 270.47501 43859.595 43859.595 -294.709 -294.709 Loop time of 45.5371 on 1 procs for 1000 steps with 4000 atoms Performance: 1.897 ns/day, 12.649 hours/ns, 21.960 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.803 | 44.803 | 44.803 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13303 | 0.13303 | 0.13303 | 0.0 | 0.29 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.47916 | 0.47916 | 0.47916 | 0.0 | 1.05 Other | | 0.1218 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790302 ave 790302 max 790302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790302 Ave neighs/atom = 197.576 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17262.118 -17262.118 -17401.93 -17401.93 270.47501 270.47501 43859.595 43859.595 -294.709 -294.709 4000 -17258.636 -17258.636 -17397.444 -17397.444 268.53371 268.53371 43902.158 43902.158 -1575.1976 -1575.1976 Loop time of 47.2046 on 1 procs for 1000 steps with 4000 atoms Performance: 1.830 ns/day, 13.112 hours/ns, 21.184 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.57 | 46.57 | 46.57 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073215 | 0.073215 | 0.073215 | 0.0 | 0.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.45918 | 0.45918 | 0.45918 | 0.0 | 0.97 Other | | 0.1019 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790302 ave 790302 max 790302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790302 Ave neighs/atom = 197.576 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17258.636 -17258.636 -17397.444 -17397.444 268.53371 268.53371 43902.158 43902.158 -1575.1976 -1575.1976 5000 -17263.358 -17263.358 -17403.851 -17403.851 271.79267 271.79267 43899.918 43899.918 -1817.5572 -1817.5572 Loop time of 45.4878 on 1 procs for 1000 steps with 4000 atoms Performance: 1.899 ns/day, 12.635 hours/ns, 21.984 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.758 | 44.758 | 44.758 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13284 | 0.13284 | 0.13284 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.49557 | 0.49557 | 0.49557 | 0.0 | 1.09 Other | | 0.1015 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789090 ave 789090 max 789090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789090 Ave neighs/atom = 197.273 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 271.12308614203, Press = 256.385610831026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17263.358 -17263.358 -17403.851 -17403.851 271.79267 271.79267 43899.918 43899.918 -1817.5572 -1817.5572 6000 -17259.183 -17259.183 -17400.18 -17400.18 272.76855 272.76855 43886.15 43886.15 -1104.7308 -1104.7308 Loop time of 46.6978 on 1 procs for 1000 steps with 4000 atoms Performance: 1.850 ns/day, 12.972 hours/ns, 21.414 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.038 | 46.038 | 46.038 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17436 | 0.17436 | 0.17436 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42412 | 0.42412 | 0.42412 | 0.0 | 0.91 Other | | 0.06157 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790142 ave 790142 max 790142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790142 Ave neighs/atom = 197.536 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.663980121952, Press = 27.2485452803256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17259.183 -17259.183 -17400.18 -17400.18 272.76855 272.76855 43886.15 43886.15 -1104.7308 -1104.7308 7000 -17264.002 -17264.002 -17401.087 -17401.087 265.20172 265.20172 43903.128 43903.128 -1934.929 -1934.929 Loop time of 45.9357 on 1 procs for 1000 steps with 4000 atoms Performance: 1.881 ns/day, 12.760 hours/ns, 21.770 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.248 | 45.248 | 45.248 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19331 | 0.19331 | 0.19331 | 0.0 | 0.42 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.43284 | 0.43284 | 0.43284 | 0.0 | 0.94 Other | | 0.06136 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789622 ave 789622 max 789622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789622 Ave neighs/atom = 197.405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.991699155819, Press = -5.02024410289232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17264.002 -17264.002 -17401.087 -17401.087 265.20172 265.20172 43903.128 43903.128 -1934.929 -1934.929 8000 -17260.392 -17260.392 -17398.786 -17398.786 267.73364 267.73364 43877.601 43877.601 -831.52617 -831.52617 Loop time of 44.5456 on 1 procs for 1000 steps with 4000 atoms Performance: 1.940 ns/day, 12.374 hours/ns, 22.449 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.885 | 43.885 | 43.885 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17378 | 0.17378 | 0.17378 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42476 | 0.42476 | 0.42476 | 0.0 | 0.95 Other | | 0.06199 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789112 ave 789112 max 789112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789112 Ave neighs/atom = 197.278 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.811317056566, Press = -8.39049928371962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17260.392 -17260.392 -17398.786 -17398.786 267.73364 267.73364 43877.601 43877.601 -831.52617 -831.52617 9000 -17262.321 -17262.321 -17406.902 -17406.902 279.70345 279.70345 43859.924 43859.924 -456.33074 -456.33074 Loop time of 44.7406 on 1 procs for 1000 steps with 4000 atoms Performance: 1.931 ns/day, 12.428 hours/ns, 22.351 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.051 | 44.051 | 44.051 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18635 | 0.18635 | 0.18635 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48162 | 0.48162 | 0.48162 | 0.0 | 1.08 Other | | 0.02168 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789678 ave 789678 max 789678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789678 Ave neighs/atom = 197.419 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.714623146248, Press = -2.76448636285746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17262.321 -17262.321 -17406.902 -17406.902 279.70345 279.70345 43859.924 43859.924 -456.33074 -456.33074 10000 -17261.295 -17261.295 -17400.983 -17400.983 270.23479 270.23479 43842.757 43842.757 509.23129 509.23129 Loop time of 41.4539 on 1 procs for 1000 steps with 4000 atoms Performance: 2.084 ns/day, 11.515 hours/ns, 24.123 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.753 | 40.753 | 40.753 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19425 | 0.19425 | 0.19425 | 0.0 | 0.47 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.44482 | 0.44482 | 0.44482 | 0.0 | 1.07 Other | | 0.06214 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790172 ave 790172 max 790172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790172 Ave neighs/atom = 197.543 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.763846054868, Press = 5.35807702078746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17261.295 -17261.295 -17400.983 -17400.983 270.23479 270.23479 43842.757 43842.757 509.23129 509.23129 11000 -17264.042 -17264.042 -17404.279 -17404.279 271.29917 271.29917 43818.738 43818.738 1320.8332 1320.8332 Loop time of 41.7485 on 1 procs for 1000 steps with 4000 atoms Performance: 2.070 ns/day, 11.597 hours/ns, 23.953 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.879 | 40.879 | 40.879 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1732 | 0.1732 | 0.1732 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.65442 | 0.65442 | 0.65442 | 0.0 | 1.57 Other | | 0.04184 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790134 ave 790134 max 790134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790134 Ave neighs/atom = 197.534 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.438342973155, Press = 6.80844098899833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17264.042 -17264.042 -17404.279 -17404.279 271.29917 271.29917 43818.738 43818.738 1320.8332 1320.8332 12000 -17262.029 -17262.029 -17405.715 -17405.715 277.96844 277.96844 43811.632 43811.632 1434.1821 1434.1821 Loop time of 41.7885 on 1 procs for 1000 steps with 4000 atoms Performance: 2.068 ns/day, 11.608 hours/ns, 23.930 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.057 | 41.057 | 41.057 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2536 | 0.2536 | 0.2536 | 0.0 | 0.61 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43615 | 0.43615 | 0.43615 | 0.0 | 1.04 Other | | 0.04147 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790866 ave 790866 max 790866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790866 Ave neighs/atom = 197.716 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.484360322421, Press = 7.53706199650084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17262.029 -17262.029 -17405.715 -17405.715 277.96844 277.96844 43811.632 43811.632 1434.1821 1434.1821 13000 -17259.125 -17259.125 -17401.303 -17401.303 275.0536 275.0536 43771.744 43771.744 3238.7167 3238.7167 Loop time of 40.557 on 1 procs for 1000 steps with 4000 atoms Performance: 2.130 ns/day, 11.266 hours/ns, 24.657 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.8 | 39.8 | 39.8 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16914 | 0.16914 | 0.16914 | 0.0 | 0.42 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.52591 | 0.52591 | 0.52591 | 0.0 | 1.30 Other | | 0.06171 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790956 ave 790956 max 790956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790956 Ave neighs/atom = 197.739 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.40578385313, Press = 14.8307895370469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17259.125 -17259.125 -17401.303 -17401.303 275.0536 275.0536 43771.744 43771.744 3238.7167 3238.7167 14000 -17264.163 -17264.163 -17403.717 -17403.717 269.97697 269.97697 43844.78 43844.78 139.62569 139.62569 Loop time of 41.5753 on 1 procs for 1000 steps with 4000 atoms Performance: 2.078 ns/day, 11.549 hours/ns, 24.053 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.822 | 40.822 | 40.822 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17323 | 0.17323 | 0.17323 | 0.0 | 0.42 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46444 | 0.46444 | 0.46444 | 0.0 | 1.12 Other | | 0.1161 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791454 ave 791454 max 791454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791454 Ave neighs/atom = 197.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.398803056771, Press = 9.45695663300118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17264.163 -17264.163 -17403.717 -17403.717 269.97697 269.97697 43844.78 43844.78 139.62569 139.62569 15000 -17259.291 -17259.291 -17398.664 -17398.664 269.62725 269.62725 43867.74 43867.74 -432.28028 -432.28028 Loop time of 39.5401 on 1 procs for 1000 steps with 4000 atoms Performance: 2.185 ns/day, 10.983 hours/ns, 25.291 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.975 | 38.975 | 38.975 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11317 | 0.11317 | 0.11317 | 0.0 | 0.29 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.38963 | 0.38963 | 0.38963 | 0.0 | 0.99 Other | | 0.06236 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790222 ave 790222 max 790222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790222 Ave neighs/atom = 197.555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.424654669942, Press = 6.63676981923212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17259.291 -17259.291 -17398.664 -17398.664 269.62725 269.62725 43867.74 43867.74 -432.28028 -432.28028 16000 -17264.832 -17264.832 -17405.854 -17405.854 272.81665 272.81665 43871.093 43871.093 -895.7893 -895.7893 Loop time of 44.8895 on 1 procs for 1000 steps with 4000 atoms Performance: 1.925 ns/day, 12.469 hours/ns, 22.277 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.178 | 44.178 | 44.178 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14409 | 0.14409 | 0.14409 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.48564 | 0.48564 | 0.48564 | 0.0 | 1.08 Other | | 0.08179 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789662 ave 789662 max 789662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789662 Ave neighs/atom = 197.416 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.383422472429, Press = 3.17493590251196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17264.832 -17264.832 -17405.854 -17405.854 272.81665 272.81665 43871.093 43871.093 -895.7893 -895.7893 17000 -17258.719 -17258.719 -17401.652 -17401.652 276.51276 276.51276 43893.841 43893.841 -1414.2931 -1414.2931 Loop time of 45.0213 on 1 procs for 1000 steps with 4000 atoms Performance: 1.919 ns/day, 12.506 hours/ns, 22.212 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.19 | 44.19 | 44.19 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21334 | 0.21334 | 0.21334 | 0.0 | 0.47 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.55587 | 0.55587 | 0.55587 | 0.0 | 1.23 Other | | 0.06177 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790560 ave 790560 max 790560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790560 Ave neighs/atom = 197.64 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.357527702836, Press = 1.80904609096918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17258.719 -17258.719 -17401.652 -17401.652 276.51276 276.51276 43893.841 43893.841 -1414.2931 -1414.2931 18000 -17263.212 -17263.212 -17402.495 -17402.495 269.45296 269.45296 43896.181 43896.181 -1614.1619 -1614.1619 Loop time of 47.0036 on 1 procs for 1000 steps with 4000 atoms Performance: 1.838 ns/day, 13.057 hours/ns, 21.275 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.126 | 46.126 | 46.126 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1947 | 0.1947 | 0.1947 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.64078 | 0.64078 | 0.64078 | 0.0 | 1.36 Other | | 0.04197 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789786 ave 789786 max 789786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789786 Ave neighs/atom = 197.446 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.302922754433, Press = -1.72525579428151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17263.212 -17263.212 -17402.495 -17402.495 269.45296 269.45296 43896.181 43896.181 -1614.1619 -1614.1619 19000 -17261.932 -17261.932 -17402.472 -17402.472 271.88513 271.88513 43870.448 43870.448 -765.82739 -765.82739 Loop time of 46.1966 on 1 procs for 1000 steps with 4000 atoms Performance: 1.870 ns/day, 12.832 hours/ns, 21.647 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.497 | 45.497 | 45.497 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15308 | 0.15308 | 0.15308 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47542 | 0.47542 | 0.47542 | 0.0 | 1.03 Other | | 0.07157 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789698 ave 789698 max 789698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789698 Ave neighs/atom = 197.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.34999016542, Press = -1.41213445971097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17261.932 -17261.932 -17402.472 -17402.472 271.88513 271.88513 43870.448 43870.448 -765.82739 -765.82739 20000 -17262.08 -17262.08 -17401.893 -17401.893 270.47884 270.47884 43846.277 43846.277 309.9512 309.9512 Loop time of 46.2055 on 1 procs for 1000 steps with 4000 atoms Performance: 1.870 ns/day, 12.835 hours/ns, 21.642 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.562 | 45.562 | 45.562 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093352 | 0.093352 | 0.093352 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50805 | 0.50805 | 0.50805 | 0.0 | 1.10 Other | | 0.04198 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790312 ave 790312 max 790312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790312 Ave neighs/atom = 197.578 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.435390039338, Press = -0.618935244408176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17262.08 -17262.08 -17401.893 -17401.893 270.47884 270.47884 43846.277 43846.277 309.9512 309.9512 21000 -17260.445 -17260.445 -17401.339 -17401.339 272.5673 272.5673 43845.721 43845.721 321.01383 321.01383 Loop time of 45.3907 on 1 procs for 1000 steps with 4000 atoms Performance: 1.903 ns/day, 12.609 hours/ns, 22.031 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.783 | 44.783 | 44.783 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16012 | 0.16012 | 0.16012 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42647 | 0.42647 | 0.42647 | 0.0 | 0.94 Other | | 0.02154 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790318 ave 790318 max 790318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790318 Ave neighs/atom = 197.579 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.441578459623, Press = 1.09701083614654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17260.445 -17260.445 -17401.339 -17401.339 272.5673 272.5673 43845.721 43845.721 321.01383 321.01383 22000 -17264.304 -17264.304 -17404.516 -17404.516 271.25057 271.25057 43795.372 43795.372 2161.4254 2161.4254 Loop time of 46.9876 on 1 procs for 1000 steps with 4000 atoms Performance: 1.839 ns/day, 13.052 hours/ns, 21.282 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.312 | 46.312 | 46.312 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22379 | 0.22379 | 0.22379 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38986 | 0.38986 | 0.38986 | 0.0 | 0.83 Other | | 0.06183 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790434 ave 790434 max 790434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790434 Ave neighs/atom = 197.608 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.47888843138, Press = 1.24889422725037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17264.304 -17264.304 -17404.516 -17404.516 271.25057 271.25057 43795.372 43795.372 2161.4254 2161.4254 23000 -17259.629 -17259.629 -17401.384 -17401.384 274.23384 274.23384 43783.461 43783.461 2833.1816 2833.1816 Loop time of 47.0087 on 1 procs for 1000 steps with 4000 atoms Performance: 1.838 ns/day, 13.058 hours/ns, 21.273 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.268 | 46.268 | 46.268 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19356 | 0.19356 | 0.19356 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.52546 | 0.52546 | 0.52546 | 0.0 | 1.12 Other | | 0.02177 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791034 ave 791034 max 791034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791034 Ave neighs/atom = 197.758 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.507404866676, Press = 2.54969140979076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17259.629 -17259.629 -17401.384 -17401.384 274.23384 274.23384 43783.461 43783.461 2833.1816 2833.1816 24000 -17261.861 -17261.861 -17402.638 -17402.638 272.34311 272.34311 43811.96 43811.96 1478.9095 1478.9095 Loop time of 50.5804 on 1 procs for 1000 steps with 4000 atoms Performance: 1.708 ns/day, 14.050 hours/ns, 19.771 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.825 | 49.825 | 49.825 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15333 | 0.15333 | 0.15333 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.53988 | 0.53988 | 0.53988 | 0.0 | 1.07 Other | | 0.06166 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791130 ave 791130 max 791130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791130 Ave neighs/atom = 197.782 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.42648264265, Press = 3.13072753481138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17261.861 -17261.861 -17402.638 -17402.638 272.34311 272.34311 43811.96 43811.96 1478.9095 1478.9095 25000 -17259.425 -17259.425 -17400.724 -17400.724 273.35331 273.35331 43832.197 43832.197 943.73708 943.73708 Loop time of 53.8574 on 1 procs for 1000 steps with 4000 atoms Performance: 1.604 ns/day, 14.960 hours/ns, 18.568 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.076 | 53.076 | 53.076 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17402 | 0.17402 | 0.17402 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.54594 | 0.54594 | 0.54594 | 0.0 | 1.01 Other | | 0.06175 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790988 ave 790988 max 790988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790988 Ave neighs/atom = 197.747 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.494670951851, Press = 2.9434797595408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17259.425 -17259.425 -17400.724 -17400.724 273.35331 273.35331 43832.197 43832.197 943.73708 943.73708 26000 -17259.92 -17259.92 -17397.74 -17397.74 266.62249 266.62249 43840.804 43840.804 633.07971 633.07971 Loop time of 53.0152 on 1 procs for 1000 steps with 4000 atoms Performance: 1.630 ns/day, 14.726 hours/ns, 18.863 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.334 | 52.334 | 52.334 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18511 | 0.18511 | 0.18511 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45458 | 0.45458 | 0.45458 | 0.0 | 0.86 Other | | 0.04175 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790404 ave 790404 max 790404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790404 Ave neighs/atom = 197.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.520217618665, Press = 3.10028090748068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17259.92 -17259.92 -17397.74 -17397.74 266.62249 266.62249 43840.804 43840.804 633.07971 633.07971 27000 -17257.673 -17257.673 -17401.085 -17401.085 277.44141 277.44141 43858.033 43858.033 -4.300926 -4.300926 Loop time of 54.3328 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.092 hours/ns, 18.405 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.448 | 53.448 | 53.448 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14358 | 0.14358 | 0.14358 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.60541 | 0.60541 | 0.60541 | 0.0 | 1.11 Other | | 0.1361 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790304 ave 790304 max 790304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790304 Ave neighs/atom = 197.576 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.563461836926, Press = 3.01048499567073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17257.673 -17257.673 -17401.085 -17401.085 277.44141 277.44141 43858.033 43858.033 -4.300926 -4.300926 28000 -17263.465 -17263.465 -17400.91 -17400.91 265.89737 265.89737 43873.357 43873.357 -781.88289 -781.88289 Loop time of 54.2715 on 1 procs for 1000 steps with 4000 atoms Performance: 1.592 ns/day, 15.075 hours/ns, 18.426 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.475 | 53.475 | 53.475 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13402 | 0.13402 | 0.13402 | 0.0 | 0.25 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.60055 | 0.60055 | 0.60055 | 0.0 | 1.11 Other | | 0.06187 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790210 ave 790210 max 790210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790210 Ave neighs/atom = 197.553 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.590578005649, Press = 3.29953900370951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17263.465 -17263.465 -17400.91 -17400.91 265.89737 265.89737 43873.357 43873.357 -781.88289 -781.88289 29000 -17260.505 -17260.505 -17400.852 -17400.852 271.51076 271.51076 43916.325 43916.325 -2409.4333 -2409.4333 Loop time of 53.3462 on 1 procs for 1000 steps with 4000 atoms Performance: 1.620 ns/day, 14.818 hours/ns, 18.745 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.625 | 52.625 | 52.625 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17385 | 0.17385 | 0.17385 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46547 | 0.46547 | 0.46547 | 0.0 | 0.87 Other | | 0.08171 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789984 ave 789984 max 789984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789984 Ave neighs/atom = 197.496 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.623267131044, Press = 3.09563058866575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17260.505 -17260.505 -17400.852 -17400.852 271.51076 271.51076 43916.325 43916.325 -2409.4333 -2409.4333 30000 -17260.977 -17260.977 -17400.828 -17400.828 270.55126 270.55126 43908.663 43908.663 -1983.0274 -1983.0274 Loop time of 53.3397 on 1 procs for 1000 steps with 4000 atoms Performance: 1.620 ns/day, 14.817 hours/ns, 18.748 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.604 | 52.604 | 52.604 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1342 | 0.1342 | 0.1342 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.57986 | 0.57986 | 0.57986 | 0.0 | 1.09 Other | | 0.02199 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789692 ave 789692 max 789692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789692 Ave neighs/atom = 197.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.619660150075, Press = 1.2212150199005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17260.977 -17260.977 -17400.828 -17400.828 270.55126 270.55126 43908.663 43908.663 -1983.0274 -1983.0274 31000 -17262.606 -17262.606 -17402.609 -17402.609 270.84481 270.84481 43869.665 43869.665 -598.67937 -598.67937 Loop time of 53.0032 on 1 procs for 1000 steps with 4000 atoms Performance: 1.630 ns/day, 14.723 hours/ns, 18.867 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.05 | 52.05 | 52.05 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19135 | 0.19135 | 0.19135 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.67957 | 0.67957 | 0.67957 | 0.0 | 1.28 Other | | 0.08207 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789368 ave 789368 max 789368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789368 Ave neighs/atom = 197.342 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.643056517153, Press = 0.829829308062786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17262.606 -17262.606 -17402.609 -17402.609 270.84481 270.84481 43869.665 43869.665 -598.67937 -598.67937 32000 -17258.94 -17258.94 -17399.419 -17399.419 271.76623 271.76623 43870.865 43870.865 -588.25503 -588.25503 Loop time of 51.3744 on 1 procs for 1000 steps with 4000 atoms Performance: 1.682 ns/day, 14.271 hours/ns, 19.465 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.624 | 50.624 | 50.624 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18458 | 0.18458 | 0.18458 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50366 | 0.50366 | 0.50366 | 0.0 | 0.98 Other | | 0.06194 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790324 ave 790324 max 790324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790324 Ave neighs/atom = 197.581 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.583646101806, Press = 0.326920308403879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17258.94 -17258.94 -17399.419 -17399.419 271.76623 271.76623 43870.865 43870.865 -588.25503 -588.25503 33000 -17261.77 -17261.77 -17402.966 -17402.966 273.15226 273.15226 43867.806 43867.806 -555.43546 -555.43546 Loop time of 51.5509 on 1 procs for 1000 steps with 4000 atoms Performance: 1.676 ns/day, 14.320 hours/ns, 19.398 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.77 | 50.77 | 50.77 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14367 | 0.14367 | 0.14367 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.57562 | 0.57562 | 0.57562 | 0.0 | 1.12 Other | | 0.06192 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790174 ave 790174 max 790174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790174 Ave neighs/atom = 197.543 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.608238191399, Press = 0.087763100329328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17261.77 -17261.77 -17402.966 -17402.966 273.15226 273.15226 43867.806 43867.806 -555.43546 -555.43546 34000 -17262.579 -17262.579 -17402.232 -17402.232 270.16907 270.16907 43824.897 43824.897 1074.4596 1074.4596 Loop time of 51.2983 on 1 procs for 1000 steps with 4000 atoms Performance: 1.684 ns/day, 14.250 hours/ns, 19.494 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.567 | 50.567 | 50.567 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12342 | 0.12342 | 0.12342 | 0.0 | 0.24 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.48584 | 0.48584 | 0.48584 | 0.0 | 0.95 Other | | 0.1217 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790162 ave 790162 max 790162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790162 Ave neighs/atom = 197.541 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.675147800465, Press = -0.967532377739445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17262.579 -17262.579 -17402.232 -17402.232 270.16907 270.16907 43824.897 43824.897 1074.4596 1074.4596 35000 -17261.096 -17261.096 -17403.067 -17403.067 274.65325 274.65325 43759.601 43759.601 3679.3041 3679.3041 Loop time of 52.4657 on 1 procs for 1000 steps with 4000 atoms Performance: 1.647 ns/day, 14.574 hours/ns, 19.060 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.753 | 51.753 | 51.753 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1141 | 0.1141 | 0.1141 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47644 | 0.47644 | 0.47644 | 0.0 | 0.91 Other | | 0.1218 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790758 ave 790758 max 790758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790758 Ave neighs/atom = 197.69 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.72178783183, Press = -0.659401556497179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17261.096 -17261.096 -17403.067 -17403.067 274.65325 274.65325 43759.601 43759.601 3679.3041 3679.3041 36000 -17259.927 -17259.927 -17402.831 -17402.831 276.45806 276.45806 43807.501 43807.501 1752.2039 1752.2039 Loop time of 51.3549 on 1 procs for 1000 steps with 4000 atoms Performance: 1.682 ns/day, 14.265 hours/ns, 19.472 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.486 | 50.486 | 50.486 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19399 | 0.19399 | 0.19399 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.56255 | 0.56255 | 0.56255 | 0.0 | 1.10 Other | | 0.1119 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791478 ave 791478 max 791478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791478 Ave neighs/atom = 197.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.797482527688, Press = 1.01585236653484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17259.927 -17259.927 -17402.831 -17402.831 276.45806 276.45806 43807.501 43807.501 1752.2039 1752.2039 37000 -17257.921 -17257.921 -17400.827 -17400.827 276.46292 276.46292 43803.847 43803.847 2033.2727 2033.2727 Loop time of 51.4869 on 1 procs for 1000 steps with 4000 atoms Performance: 1.678 ns/day, 14.302 hours/ns, 19.422 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.816 | 50.816 | 50.816 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13431 | 0.13431 | 0.13431 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.47422 | 0.47422 | 0.47422 | 0.0 | 0.92 Other | | 0.06194 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791050 ave 791050 max 791050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791050 Ave neighs/atom = 197.762 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.814163244801, Press = 1.3684808853342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17257.921 -17257.921 -17400.827 -17400.827 276.46292 276.46292 43803.847 43803.847 2033.2727 2033.2727 38000 -17260.434 -17260.434 -17401.738 -17401.738 273.36178 273.36178 43819.091 43819.091 1374.8388 1374.8388 Loop time of 51.7786 on 1 procs for 1000 steps with 4000 atoms Performance: 1.669 ns/day, 14.383 hours/ns, 19.313 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.977 | 50.977 | 50.977 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20416 | 0.20416 | 0.20416 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51563 | 0.51563 | 0.51563 | 0.0 | 1.00 Other | | 0.08189 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790702 ave 790702 max 790702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790702 Ave neighs/atom = 197.675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.814709895951, Press = 1.94867726517562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17260.434 -17260.434 -17401.738 -17401.738 273.36178 273.36178 43819.091 43819.091 1374.8388 1374.8388 39000 -17263.405 -17263.405 -17402.542 -17402.542 269.17074 269.17074 43825.266 43825.266 1078.4946 1078.4946 Loop time of 51.3431 on 1 procs for 1000 steps with 4000 atoms Performance: 1.683 ns/day, 14.262 hours/ns, 19.477 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.574 | 50.574 | 50.574 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21467 | 0.21467 | 0.21467 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.51235 | 0.51235 | 0.51235 | 0.0 | 1.00 Other | | 0.04199 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790798 ave 790798 max 790798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790798 Ave neighs/atom = 197.7 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.789942665042, Press = 1.81014913619235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17263.405 -17263.405 -17402.542 -17402.542 269.17074 269.17074 43825.266 43825.266 1078.4946 1078.4946 40000 -17258.905 -17258.905 -17400.593 -17400.593 274.10403 274.10403 43843.596 43843.596 584.96998 584.96998 Loop time of 49.2141 on 1 procs for 1000 steps with 4000 atoms Performance: 1.756 ns/day, 13.671 hours/ns, 20.319 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.492 | 48.492 | 48.492 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093977 | 0.093977 | 0.093977 | 0.0 | 0.19 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.5863 | 0.5863 | 0.5863 | 0.0 | 1.19 Other | | 0.04178 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790768 ave 790768 max 790768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790768 Ave neighs/atom = 197.692 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.791924618623, Press = 1.6587701290954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17258.905 -17258.905 -17400.593 -17400.593 274.10403 274.10403 43843.596 43843.596 584.96998 584.96998 41000 -17263.324 -17263.324 -17403.358 -17403.358 270.90581 270.90581 43834.666 43834.666 699.65752 699.65752 Loop time of 49.4096 on 1 procs for 1000 steps with 4000 atoms Performance: 1.749 ns/day, 13.725 hours/ns, 20.239 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.547 | 48.547 | 48.547 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27456 | 0.27456 | 0.27456 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48645 | 0.48645 | 0.48645 | 0.0 | 0.98 Other | | 0.102 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790104 ave 790104 max 790104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790104 Ave neighs/atom = 197.526 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.737790498891, Press = 1.44546726832138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17263.324 -17263.324 -17403.358 -17403.358 270.90581 270.90581 43834.666 43834.666 699.65752 699.65752 42000 -17255.837 -17255.837 -17399.932 -17399.932 278.76194 278.76194 43858.289 43858.289 79.905082 79.905082 Loop time of 49.8796 on 1 procs for 1000 steps with 4000 atoms Performance: 1.732 ns/day, 13.855 hours/ns, 20.048 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.015 | 49.015 | 49.015 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1157 | 0.1157 | 0.1157 | 0.0 | 0.23 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.5865 | 0.5865 | 0.5865 | 0.0 | 1.18 Other | | 0.1622 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790446 ave 790446 max 790446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790446 Ave neighs/atom = 197.612 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.782219449532, Press = 1.45258358840111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17255.837 -17255.837 -17399.932 -17399.932 278.76194 278.76194 43858.289 43858.289 79.905082 79.905082 43000 -17260.091 -17260.091 -17404.09 -17404.09 278.57651 278.57651 43868.158 43868.158 -524.97926 -524.97926 Loop time of 49.3952 on 1 procs for 1000 steps with 4000 atoms Performance: 1.749 ns/day, 13.721 hours/ns, 20.245 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.392 | 48.392 | 48.392 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17413 | 0.17413 | 0.17413 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.72701 | 0.72701 | 0.72701 | 0.0 | 1.47 Other | | 0.1021 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790074 ave 790074 max 790074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790074 Ave neighs/atom = 197.518 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.809595736719, Press = 1.40936787405818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17260.091 -17260.091 -17404.09 -17404.09 278.57651 278.57651 43868.158 43868.158 -524.97926 -524.97926 44000 -17259.237 -17259.237 -17402.708 -17402.708 277.55506 277.55506 43885.121 43885.121 -1165.3591 -1165.3591 Loop time of 49.5012 on 1 procs for 1000 steps with 4000 atoms Performance: 1.745 ns/day, 13.750 hours/ns, 20.202 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.8 | 48.8 | 48.8 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13379 | 0.13379 | 0.13379 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46572 | 0.46572 | 0.46572 | 0.0 | 0.94 Other | | 0.1018 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790536 ave 790536 max 790536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790536 Ave neighs/atom = 197.634 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.87019156932, Press = 1.29291693474227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17259.237 -17259.237 -17402.708 -17402.708 277.55506 277.55506 43885.121 43885.121 -1165.3591 -1165.3591 45000 -17258.437 -17258.437 -17400.777 -17400.777 275.36564 275.36564 43893.499 43893.499 -1246.8167 -1246.8167 Loop time of 46.8889 on 1 procs for 1000 steps with 4000 atoms Performance: 1.843 ns/day, 13.025 hours/ns, 21.327 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.187 | 46.187 | 46.187 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15413 | 0.15413 | 0.15413 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48616 | 0.48616 | 0.48616 | 0.0 | 1.04 Other | | 0.06182 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789986 ave 789986 max 789986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789986 Ave neighs/atom = 197.496 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.875842972589, Press = 0.291666710367061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17258.437 -17258.437 -17400.777 -17400.777 275.36564 275.36564 43893.499 43893.499 -1246.8167 -1246.8167 46000 -17265.057 -17265.057 -17403.398 -17403.398 267.63019 267.63019 43873.236 43873.236 -673.19178 -673.19178 Loop time of 47.1608 on 1 procs for 1000 steps with 4000 atoms Performance: 1.832 ns/day, 13.100 hours/ns, 21.204 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.537 | 46.537 | 46.537 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13424 | 0.13424 | 0.13424 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42719 | 0.42719 | 0.42719 | 0.0 | 0.91 Other | | 0.06193 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789718 ave 789718 max 789718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789718 Ave neighs/atom = 197.429 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.845892916128, Press = -0.0765029701983793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17265.057 -17265.057 -17403.398 -17403.398 267.63019 267.63019 43873.236 43873.236 -673.19178 -673.19178 47000 -17260.028 -17260.028 -17401.246 -17401.246 273.19438 273.19438 43845.877 43845.877 423.80794 423.80794 Loop time of 46.4002 on 1 procs for 1000 steps with 4000 atoms Performance: 1.862 ns/day, 12.889 hours/ns, 21.552 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.851 | 45.851 | 45.851 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091075 | 0.091075 | 0.091075 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43647 | 0.43647 | 0.43647 | 0.0 | 0.94 Other | | 0.02185 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790338 ave 790338 max 790338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790338 Ave neighs/atom = 197.584 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.80829671481, Press = -0.415371981772721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17260.028 -17260.028 -17401.246 -17401.246 273.19438 273.19438 43845.877 43845.877 423.80794 423.80794 48000 -17263.571 -17263.571 -17402.982 -17402.982 269.69984 269.69984 43801.493 43801.493 2029.8743 2029.8743 Loop time of 46.2624 on 1 procs for 1000 steps with 4000 atoms Performance: 1.868 ns/day, 12.851 hours/ns, 21.616 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.403 | 45.403 | 45.403 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093571 | 0.093571 | 0.093571 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.67334 | 0.67334 | 0.67334 | 0.0 | 1.46 Other | | 0.09199 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790528 ave 790528 max 790528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790528 Ave neighs/atom = 197.632 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.809500265597, Press = -0.26949057867835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17263.571 -17263.571 -17402.982 -17402.982 269.69984 269.69984 43801.493 43801.493 2029.8743 2029.8743 49000 -17258.043 -17258.043 -17402.049 -17402.049 278.58844 278.58844 43833.026 43833.026 934.06511 934.06511 Loop time of 44.9579 on 1 procs for 1000 steps with 4000 atoms Performance: 1.922 ns/day, 12.488 hours/ns, 22.243 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.346 | 44.346 | 44.346 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11401 | 0.11401 | 0.11401 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44564 | 0.44564 | 0.44564 | 0.0 | 0.99 Other | | 0.05176 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790806 ave 790806 max 790806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790806 Ave neighs/atom = 197.702 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.774861756117, Press = 0.755906498082007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17258.043 -17258.043 -17402.049 -17402.049 278.58844 278.58844 43833.026 43833.026 934.06511 934.06511 50000 -17260.987 -17260.987 -17399.735 -17399.735 268.41628 268.41628 43831.858 43831.858 994.07724 994.07724 Loop time of 43.1467 on 1 procs for 1000 steps with 4000 atoms Performance: 2.002 ns/day, 11.985 hours/ns, 23.177 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.505 | 42.505 | 42.505 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13377 | 0.13377 | 0.13377 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42584 | 0.42584 | 0.42584 | 0.0 | 0.99 Other | | 0.08175 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790372 ave 790372 max 790372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790372 Ave neighs/atom = 197.593 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.784228522477, Press = 1.10432084988377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17260.987 -17260.987 -17399.735 -17399.735 268.41628 268.41628 43831.858 43831.858 994.07724 994.07724 51000 -17260.809 -17260.809 -17403.616 -17403.616 276.26945 276.26945 43845.721 43845.721 231.93391 231.93391 Loop time of 45.5448 on 1 procs for 1000 steps with 4000 atoms Performance: 1.897 ns/day, 12.651 hours/ns, 21.956 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.668 | 44.668 | 44.668 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25394 | 0.25394 | 0.25394 | 0.0 | 0.56 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.56111 | 0.56111 | 0.56111 | 0.0 | 1.23 Other | | 0.06188 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790166 ave 790166 max 790166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790166 Ave neighs/atom = 197.542 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.832813463036, Press = 1.31528560357938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17260.809 -17260.809 -17403.616 -17403.616 276.26945 276.26945 43845.721 43845.721 231.93391 231.93391 52000 -17256.04 -17256.04 -17399.018 -17399.018 276.59984 276.59984 43872.044 43872.044 -461.54444 -461.54444 Loop time of 43.3959 on 1 procs for 1000 steps with 4000 atoms Performance: 1.991 ns/day, 12.054 hours/ns, 23.044 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.741 | 42.741 | 42.741 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093235 | 0.093235 | 0.093235 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.49943 | 0.49943 | 0.49943 | 0.0 | 1.15 Other | | 0.06179 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790468 ave 790468 max 790468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790468 Ave neighs/atom = 197.617 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.853923334095, Press = 1.65634635354733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17256.04 -17256.04 -17399.018 -17399.018 276.59984 276.59984 43872.044 43872.044 -461.54444 -461.54444 53000 -17260.401 -17260.401 -17403.349 -17403.349 276.54393 276.54393 43918.456 43918.456 -2447.5797 -2447.5797 Loop time of 45.6163 on 1 procs for 1000 steps with 4000 atoms Performance: 1.894 ns/day, 12.671 hours/ns, 21.922 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.015 | 45.015 | 45.015 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093306 | 0.093306 | 0.093306 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45643 | 0.45643 | 0.45643 | 0.0 | 1.00 Other | | 0.05159 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789970 ave 789970 max 789970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789970 Ave neighs/atom = 197.493 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.903166940635, Press = 1.89477006170542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17260.401 -17260.401 -17403.349 -17403.349 276.54393 276.54393 43918.456 43918.456 -2447.5797 -2447.5797 54000 -17258.5 -17258.5 -17400.389 -17400.389 274.49361 274.49361 43903.745 43903.745 -1758.5461 -1758.5461 Loop time of 44.222 on 1 procs for 1000 steps with 4000 atoms Performance: 1.954 ns/day, 12.284 hours/ns, 22.613 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.647 | 43.647 | 43.647 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1634 | 0.1634 | 0.1634 | 0.0 | 0.37 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38971 | 0.38971 | 0.38971 | 0.0 | 0.88 Other | | 0.02146 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789230 ave 789230 max 789230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789230 Ave neighs/atom = 197.308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.916792921773, Press = 0.936023593282638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17258.5 -17258.5 -17400.389 -17400.389 274.49361 274.49361 43903.745 43903.745 -1758.5461 -1758.5461 55000 -17264.075 -17264.075 -17403.061 -17403.061 268.87933 268.87933 43889.282 43889.282 -1360.6689 -1360.6689 Loop time of 44.493 on 1 procs for 1000 steps with 4000 atoms Performance: 1.942 ns/day, 12.359 hours/ns, 22.475 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.846 | 43.846 | 43.846 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11386 | 0.11386 | 0.11386 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47067 | 0.47067 | 0.47067 | 0.0 | 1.06 Other | | 0.06206 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789490 ave 789490 max 789490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789490 Ave neighs/atom = 197.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.920495493995, Press = 0.580996631709328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17264.075 -17264.075 -17403.061 -17403.061 268.87933 268.87933 43889.282 43889.282 -1360.6689 -1360.6689 56000 -17261.026 -17261.026 -17402.806 -17402.806 274.28321 274.28321 43884.697 43884.697 -1212.5648 -1212.5648 Loop time of 45.2807 on 1 procs for 1000 steps with 4000 atoms Performance: 1.908 ns/day, 12.578 hours/ns, 22.084 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.556 | 44.556 | 44.556 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19759 | 0.19759 | 0.19759 | 0.0 | 0.44 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.46513 | 0.46513 | 0.46513 | 0.0 | 1.03 Other | | 0.06179 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789880 ave 789880 max 789880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789880 Ave neighs/atom = 197.47 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.916218056932, Press = 0.386416296856984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17261.026 -17261.026 -17402.806 -17402.806 274.28321 274.28321 43884.697 43884.697 -1212.5648 -1212.5648 57000 -17257.499 -17257.499 -17400.228 -17400.228 276.11797 276.11797 43872.821 43872.821 -458.05439 -458.05439 Loop time of 44.8268 on 1 procs for 1000 steps with 4000 atoms Performance: 1.927 ns/day, 12.452 hours/ns, 22.308 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.976 | 43.976 | 43.976 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17762 | 0.17762 | 0.17762 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.61085 | 0.61085 | 0.61085 | 0.0 | 1.36 Other | | 0.06202 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789784 ave 789784 max 789784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789784 Ave neighs/atom = 197.446 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.9015499481, Press = 0.546569388427394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17257.499 -17257.499 -17400.228 -17400.228 276.11797 276.11797 43872.821 43872.821 -458.05439 -458.05439 58000 -17262.664 -17262.664 -17403.706 -17403.706 272.8547 272.8547 43866.098 43866.098 -512.02149 -512.02149 Loop time of 42.2643 on 1 procs for 1000 steps with 4000 atoms Performance: 2.044 ns/day, 11.740 hours/ns, 23.661 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.671 | 41.671 | 41.671 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083668 | 0.083668 | 0.083668 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48801 | 0.48801 | 0.48801 | 0.0 | 1.15 Other | | 0.02186 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789614 ave 789614 max 789614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789614 Ave neighs/atom = 197.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.91205412213, Press = 0.87345929654366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17262.664 -17262.664 -17403.706 -17403.706 272.8547 272.8547 43866.098 43866.098 -512.02149 -512.02149 59000 -17255.467 -17255.467 -17400.124 -17400.124 279.84916 279.84916 43857.036 43857.036 99.212274 99.212274 Loop time of 44.0284 on 1 procs for 1000 steps with 4000 atoms Performance: 1.962 ns/day, 12.230 hours/ns, 22.713 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.386 | 43.386 | 43.386 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19405 | 0.19405 | 0.19405 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40674 | 0.40674 | 0.40674 | 0.0 | 0.92 Other | | 0.04169 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790086 ave 790086 max 790086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790086 Ave neighs/atom = 197.522 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.939533448468, Press = 0.398384589665094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17255.467 -17255.467 -17400.124 -17400.124 279.84916 279.84916 43857.036 43857.036 99.212274 99.212274 60000 -17261.29 -17261.29 -17402.203 -17402.203 272.60611 272.60611 43850.163 43850.163 250.03445 250.03445 Loop time of 41.5194 on 1 procs for 1000 steps with 4000 atoms Performance: 2.081 ns/day, 11.533 hours/ns, 24.085 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.978 | 40.978 | 40.978 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093961 | 0.093961 | 0.093961 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42599 | 0.42599 | 0.42599 | 0.0 | 1.03 Other | | 0.02169 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790234 ave 790234 max 790234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790234 Ave neighs/atom = 197.559 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 43855.1212806957 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0