# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.917386054992676*${_u_distance} variable latticeconst_converted equal 3.917386054992676*1 lattice fcc ${latticeconst_converted} lattice fcc 3.91738605499268 Lattice spacing in x,y,z = 3.91739 3.91739 3.91739 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (39.1739 39.1739 39.1739) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000349998 secs variable mass_converted equal 195.078*${_u_mass} variable mass_converted equal 195.078*1 # specify which KIM Model to use pair_style kim Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_002 pair_coeff * * Pt mass 1 ${mass_converted} mass 1 195.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 60115.8675611102 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.8675611102/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.8675611102/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.8675611102/(1*1*${_u_distance}) variable V0_metal equal 60115.8675611102/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 60115.8675611102*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 60115.8675611102 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.3 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22917.264 -22917.264 -23079.135 -23079.135 313.15 313.15 60115.868 60115.868 2876.1216 2876.1216 1000 -22762.118 -22762.118 -22932.08 -22932.08 328.8036 328.8036 60509.491 60509.491 -494.88768 -494.88768 Loop time of 231.667 on 1 procs for 1000 steps with 4000 atoms Performance: 0.373 ns/day, 64.352 hours/ns, 4.317 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.24 | 231.24 | 231.24 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077699 | 0.077699 | 0.077699 | 0.0 | 0.03 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29487 | 0.29487 | 0.29487 | 0.0 | 0.13 Other | | 0.05845 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168000 ave 168000 max 168000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168000 Ave neighs/atom = 42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22762.118 -22762.118 -22932.08 -22932.08 328.8036 328.8036 60509.491 60509.491 -494.88768 -494.88768 2000 -22762.995 -22762.995 -22931.024 -22931.024 325.06275 325.06275 60491.14 60491.14 228.34008 228.34008 Loop time of 225.846 on 1 procs for 1000 steps with 4000 atoms Performance: 0.383 ns/day, 62.735 hours/ns, 4.428 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 225.42 | 225.42 | 225.42 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027981 | 0.027981 | 0.027981 | 0.0 | 0.01 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.34472 | 0.34472 | 0.34472 | 0.0 | 0.15 Other | | 0.0586 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22762.995 -22762.995 -22931.024 -22931.024 325.06275 325.06275 60491.14 60491.14 228.34008 228.34008 3000 -22765.605 -22765.605 -22923.444 -22923.444 305.34934 305.34934 60478.14 60478.14 675.36111 675.36111 Loop time of 209.213 on 1 procs for 1000 steps with 4000 atoms Performance: 0.413 ns/day, 58.115 hours/ns, 4.780 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.81 | 208.81 | 208.81 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047769 | 0.047769 | 0.047769 | 0.0 | 0.02 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.29429 | 0.29429 | 0.29429 | 0.0 | 0.14 Other | | 0.05828 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168026 ave 168026 max 168026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168026 Ave neighs/atom = 42.0065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22765.605 -22765.605 -22923.444 -22923.444 305.34934 305.34934 60478.14 60478.14 675.36111 675.36111 4000 -22768.5 -22768.5 -22927.253 -22927.253 307.11757 307.11757 60514.662 60514.662 -832.53626 -832.53626 Loop time of 236.222 on 1 procs for 1000 steps with 4000 atoms Performance: 0.366 ns/day, 65.617 hours/ns, 4.233 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.7 | 235.7 | 235.7 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048792 | 0.048792 | 0.048792 | 0.0 | 0.02 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.43445 | 0.43445 | 0.43445 | 0.0 | 0.18 Other | | 0.03841 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.0085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22768.5 -22768.5 -22927.253 -22927.253 307.11757 307.11757 60514.662 60514.662 -832.53626 -832.53626 5000 -22759.252 -22759.252 -22925.599 -22925.599 321.81006 321.81006 60523.922 60523.922 -1350.0499 -1350.0499 Loop time of 220.751 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.320 hours/ns, 4.530 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.37 | 220.37 | 220.37 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048249 | 0.048249 | 0.048249 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29352 | 0.29352 | 0.29352 | 0.0 | 0.13 Other | | 0.03884 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168038 ave 168038 max 168038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168038 Ave neighs/atom = 42.0095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 316.914056289129, Press = 1.66549288981889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22759.252 -22759.252 -22925.599 -22925.599 321.81006 321.81006 60523.922 60523.922 -1350.0499 -1350.0499 6000 -22769.71 -22769.71 -22929.483 -22929.483 309.09015 309.09015 60557.994 60557.994 -3266.8346 -3266.8346 Loop time of 201.537 on 1 procs for 1000 steps with 4000 atoms Performance: 0.429 ns/day, 55.983 hours/ns, 4.962 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.09 | 201.09 | 201.09 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068295 | 0.068295 | 0.068295 | 0.0 | 0.03 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3616 | 0.3616 | 0.3616 | 0.0 | 0.18 Other | | 0.01866 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168028 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.592508126376, Press = 11.5191238399876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22769.71 -22769.71 -22929.483 -22929.483 309.09015 309.09015 60557.994 60557.994 -3266.8346 -3266.8346 7000 -22762.958 -22762.958 -22927.309 -22927.309 317.94959 317.94959 60531.394 60531.394 -1701.0886 -1701.0886 Loop time of 183.884 on 1 procs for 1000 steps with 4000 atoms Performance: 0.470 ns/day, 51.079 hours/ns, 5.438 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.44 | 183.44 | 183.44 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087919 | 0.087919 | 0.087919 | 0.0 | 0.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32141 | 0.32141 | 0.32141 | 0.0 | 0.17 Other | | 0.03834 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168026 ave 168026 max 168026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168026 Ave neighs/atom = 42.0065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.303294878631, Press = 28.861847497318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22762.958 -22762.958 -22927.309 -22927.309 317.94959 317.94959 60531.394 60531.394 -1701.0886 -1701.0886 8000 -22765.313 -22765.313 -22925.386 -22925.386 309.67257 309.67257 60514.318 60514.318 -603.79001 -603.79001 Loop time of 178.635 on 1 procs for 1000 steps with 4000 atoms Performance: 0.484 ns/day, 49.621 hours/ns, 5.598 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.29 | 178.29 | 178.29 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047773 | 0.047773 | 0.047773 | 0.0 | 0.03 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.28011 | 0.28011 | 0.28011 | 0.0 | 0.16 Other | | 0.01829 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168026 ave 168026 max 168026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168026 Ave neighs/atom = 42.0065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.488022409375, Press = 30.8726999325896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22765.313 -22765.313 -22925.386 -22925.386 309.67257 309.67257 60514.318 60514.318 -603.79001 -603.79001 9000 -22763.626 -22763.626 -22926.272 -22926.272 314.6505 314.6505 60475.002 60475.002 1020.5168 1020.5168 Loop time of 176.992 on 1 procs for 1000 steps with 4000 atoms Performance: 0.488 ns/day, 49.164 hours/ns, 5.650 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.53 | 176.53 | 176.53 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067845 | 0.067845 | 0.067845 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3592 | 0.3592 | 0.3592 | 0.0 | 0.20 Other | | 0.03833 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168032 ave 168032 max 168032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168032 Ave neighs/atom = 42.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.812485611371, Press = 21.1325738390286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22763.626 -22763.626 -22926.272 -22926.272 314.6505 314.6505 60475.002 60475.002 1020.5168 1020.5168 10000 -22765.759 -22765.759 -22928.469 -22928.469 314.77443 314.77443 60441.349 60441.349 2724.3728 2724.3728 Loop time of 199.27 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.353 hours/ns, 5.018 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.89 | 198.89 | 198.89 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02776 | 0.02776 | 0.02776 | 0.0 | 0.01 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.3326 | 0.3326 | 0.3326 | 0.0 | 0.17 Other | | 0.01821 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168028 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.712881545891, Press = 11.7392279935135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22765.759 -22765.759 -22928.469 -22928.469 314.77443 314.77443 60441.349 60441.349 2724.3728 2724.3728 11000 -22765.069 -22765.069 -22925.095 -22925.095 309.57939 309.57939 60456.878 60456.878 1666.3922 1666.3922 Loop time of 246.4 on 1 procs for 1000 steps with 4000 atoms Performance: 0.351 ns/day, 68.445 hours/ns, 4.058 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 245.82 | 245.82 | 245.82 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047708 | 0.047708 | 0.047708 | 0.0 | 0.02 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.41964 | 0.41964 | 0.41964 | 0.0 | 0.17 Other | | 0.1084 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.0085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.935166805091, Press = 3.5017496330319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22765.069 -22765.069 -22925.095 -22925.095 309.57939 309.57939 60456.878 60456.878 1666.3922 1666.3922 12000 -22760.286 -22760.286 -22922.948 -22922.948 314.68099 314.68099 60507.865 60507.865 -310.21126 -310.21126 Loop time of 230.296 on 1 procs for 1000 steps with 4000 atoms Performance: 0.375 ns/day, 63.971 hours/ns, 4.342 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.74 | 229.74 | 229.74 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087523 | 0.087523 | 0.087523 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40878 | 0.40878 | 0.40878 | 0.0 | 0.18 Other | | 0.05812 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168030 ave 168030 max 168030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168030 Ave neighs/atom = 42.0075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.818873943552, Press = 3.6992757622038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22760.286 -22760.286 -22922.948 -22922.948 314.68099 314.68099 60507.865 60507.865 -310.21126 -310.21126 13000 -22769.974 -22769.974 -22930.208 -22930.208 309.98362 309.98362 60534.91 60534.91 -2276.7413 -2276.7413 Loop time of 250.124 on 1 procs for 1000 steps with 4000 atoms Performance: 0.345 ns/day, 69.479 hours/ns, 3.998 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 249.53 | 249.53 | 249.53 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047666 | 0.047666 | 0.047666 | 0.0 | 0.02 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.48974 | 0.48974 | 0.48974 | 0.0 | 0.20 Other | | 0.05834 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168030 ave 168030 max 168030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168030 Ave neighs/atom = 42.0075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.861643457577, Press = 3.08735567523761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22769.974 -22769.974 -22930.208 -22930.208 309.98362 309.98362 60534.91 60534.91 -2276.7413 -2276.7413 14000 -22762.078 -22762.078 -22924.305 -22924.305 313.83854 313.83854 60565.086 60565.086 -3073.9547 -3073.9547 Loop time of 260.017 on 1 procs for 1000 steps with 4000 atoms Performance: 0.332 ns/day, 72.227 hours/ns, 3.846 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.49 | 259.49 | 259.49 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047513 | 0.047513 | 0.047513 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41952 | 0.41952 | 0.41952 | 0.0 | 0.16 Other | | 0.05835 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168026 ave 168026 max 168026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168026 Ave neighs/atom = 42.0065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.65883163064, Press = 3.43670787166539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22762.078 -22762.078 -22924.305 -22924.305 313.83854 313.83854 60565.086 60565.086 -3073.9547 -3073.9547 15000 -22767.959 -22767.959 -22928.81 -22928.81 311.17728 311.17728 60549.252 60549.252 -2842.5608 -2842.5608 Loop time of 253.45 on 1 procs for 1000 steps with 4000 atoms Performance: 0.341 ns/day, 70.403 hours/ns, 3.946 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 253.15 | 253.15 | 253.15 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04755 | 0.04755 | 0.04755 | 0.0 | 0.02 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.23903 | 0.23903 | 0.23903 | 0.0 | 0.09 Other | | 0.01831 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168040 ave 168040 max 168040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168040 Ave neighs/atom = 42.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.697212982588, Press = 10.208546033257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22767.959 -22767.959 -22928.81 -22928.81 311.17728 311.17728 60549.252 60549.252 -2842.5608 -2842.5608 16000 -22760.675 -22760.675 -22923.721 -22923.721 315.42471 315.42471 60486.541 60486.541 537.67173 537.67173 Loop time of 249.673 on 1 procs for 1000 steps with 4000 atoms Performance: 0.346 ns/day, 69.354 hours/ns, 4.005 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 249.26 | 249.26 | 249.26 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04798 | 0.04798 | 0.04798 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28804 | 0.28804 | 0.28804 | 0.0 | 0.12 Other | | 0.0784 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168018 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.0045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.750357734546, Press = 3.17580064878637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22760.675 -22760.675 -22923.721 -22923.721 315.42471 315.42471 60486.541 60486.541 537.67173 537.67173 17000 -22766.23 -22766.23 -22928.141 -22928.141 313.22767 313.22767 60505.558 60505.558 -488.77995 -488.77995 Loop time of 265.436 on 1 procs for 1000 steps with 4000 atoms Performance: 0.326 ns/day, 73.732 hours/ns, 3.767 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.81 | 264.81 | 264.81 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087863 | 0.087863 | 0.087863 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46 | 0.46 | 0.46 | 0.0 | 0.17 Other | | 0.07858 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168020 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.774458070985, Press = 1.31392700611488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22766.23 -22766.23 -22928.141 -22928.141 313.22767 313.22767 60505.558 60505.558 -488.77995 -488.77995 18000 -22760.215 -22760.215 -22922.783 -22922.783 314.49983 314.49983 60521.24 60521.24 -1209.026 -1209.026 Loop time of 251.728 on 1 procs for 1000 steps with 4000 atoms Performance: 0.343 ns/day, 69.924 hours/ns, 3.973 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.24 | 251.24 | 251.24 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12842 | 0.12842 | 0.12842 | 0.0 | 0.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2812 | 0.2812 | 0.2812 | 0.0 | 0.11 Other | | 0.07861 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.922697046231, Press = 0.204836332573387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22760.215 -22760.215 -22922.783 -22922.783 314.49983 314.49983 60521.24 60521.24 -1209.026 -1209.026 19000 -22763.326 -22763.326 -22928.015 -22928.015 318.60168 318.60168 60519.279 60519.279 -1003.9719 -1003.9719 Loop time of 245.787 on 1 procs for 1000 steps with 4000 atoms Performance: 0.352 ns/day, 68.274 hours/ns, 4.069 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 245.27 | 245.27 | 245.27 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068156 | 0.068156 | 0.068156 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35375 | 0.35375 | 0.35375 | 0.0 | 0.14 Other | | 0.0989 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168028 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.816752608305, Press = 0.177489081728833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22763.326 -22763.326 -22928.015 -22928.015 318.60168 318.60168 60519.279 60519.279 -1003.9719 -1003.9719 20000 -22764.846 -22764.846 -22922.029 -22922.029 304.08229 304.08229 60574.958 60574.958 -3790.4568 -3790.4568 Loop time of 239.912 on 1 procs for 1000 steps with 4000 atoms Performance: 0.360 ns/day, 66.642 hours/ns, 4.168 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.43 | 239.43 | 239.43 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088084 | 0.088084 | 0.088084 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37209 | 0.37209 | 0.37209 | 0.0 | 0.16 Other | | 0.01951 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168022 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.0055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.710184450809, Press = -1.40587830891474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22764.846 -22764.846 -22922.029 -22922.029 304.08229 304.08229 60574.958 60574.958 -3790.4568 -3790.4568 21000 -22770.326 -22770.326 -22929.277 -22929.277 307.50243 307.50243 60529.701 60529.701 -1991.83 -1991.83 Loop time of 270.692 on 1 procs for 1000 steps with 4000 atoms Performance: 0.319 ns/day, 75.192 hours/ns, 3.694 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.27 | 270.27 | 270.27 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094366 | 0.094366 | 0.094366 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28964 | 0.28964 | 0.28964 | 0.0 | 0.11 Other | | 0.03835 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168018 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.0045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.702253750103, Press = 2.6528260587333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22770.326 -22770.326 -22929.277 -22929.277 307.50243 307.50243 60529.701 60529.701 -1991.83 -1991.83 22000 -22763.763 -22763.763 -22926.463 -22926.463 314.75459 314.75459 60529.92 60529.92 -1514.2545 -1514.2545 Loop time of 238.688 on 1 procs for 1000 steps with 4000 atoms Performance: 0.362 ns/day, 66.302 hours/ns, 4.190 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.25 | 238.25 | 238.25 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068363 | 0.068363 | 0.068363 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33374 | 0.33374 | 0.33374 | 0.0 | 0.14 Other | | 0.03851 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168022 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.0055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.563136485911, Press = 2.49492122441881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22763.763 -22763.763 -22926.463 -22926.463 314.75459 314.75459 60529.92 60529.92 -1514.2545 -1514.2545 23000 -22766.555 -22766.555 -22928.693 -22928.693 313.66753 313.66753 60502.222 60502.222 -361.05776 -361.05776 Loop time of 218.654 on 1 procs for 1000 steps with 4000 atoms Performance: 0.395 ns/day, 60.737 hours/ns, 4.573 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 218.23 | 218.23 | 218.23 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067671 | 0.067671 | 0.067671 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29808 | 0.29808 | 0.29808 | 0.0 | 0.14 Other | | 0.0585 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.0085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.455883598997, Press = 3.90912641173512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22766.555 -22766.555 -22928.693 -22928.693 313.66753 313.66753 60502.222 60502.222 -361.05776 -361.05776 24000 -22768.255 -22768.255 -22931.927 -22931.927 316.6348 316.6348 60504.068 60504.068 -695.26007 -695.26007 Loop time of 221.246 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.457 hours/ns, 4.520 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.86 | 220.86 | 220.86 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068925 | 0.068925 | 0.068925 | 0.0 | 0.03 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.30152 | 0.30152 | 0.30152 | 0.0 | 0.14 Other | | 0.01817 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168020 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.505768655919, Press = 3.52936023671406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22768.255 -22768.255 -22931.927 -22931.927 316.6348 316.6348 60504.068 60504.068 -695.26007 -695.26007 25000 -22765.029 -22765.029 -22927.377 -22927.377 314.074 314.074 60533.348 60533.348 -2095.5231 -2095.5231 Loop time of 203.321 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.478 hours/ns, 4.918 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.84 | 202.84 | 202.84 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047993 | 0.047993 | 0.047993 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39518 | 0.39518 | 0.39518 | 0.0 | 0.19 Other | | 0.03842 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168032 ave 168032 max 168032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168032 Ave neighs/atom = 42.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.455209524123, Press = 1.9848900471759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22765.029 -22765.029 -22927.377 -22927.377 314.074 314.074 60533.348 60533.348 -2095.5231 -2095.5231 26000 -22767.532 -22767.532 -22931.486 -22931.486 317.17873 317.17873 60490.589 60490.589 -122.12368 -122.12368 Loop time of 224.415 on 1 procs for 1000 steps with 4000 atoms Performance: 0.385 ns/day, 62.338 hours/ns, 4.456 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 224.06 | 224.06 | 224.06 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028472 | 0.028472 | 0.028472 | 0.0 | 0.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30585 | 0.30585 | 0.30585 | 0.0 | 0.14 Other | | 0.02012 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168022 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.0055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.324595681331, Press = 3.79740554036201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22767.532 -22767.532 -22931.486 -22931.486 317.17873 317.17873 60490.589 60490.589 -122.12368 -122.12368 27000 -22770.963 -22770.963 -22930.7 -22930.7 309.02143 309.02143 60489.972 60489.972 -123.4218 -123.4218 Loop time of 217.963 on 1 procs for 1000 steps with 4000 atoms Performance: 0.396 ns/day, 60.545 hours/ns, 4.588 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217.53 | 217.53 | 217.53 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10015 | 0.10015 | 0.10015 | 0.0 | 0.05 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.31361 | 0.31361 | 0.31361 | 0.0 | 0.14 Other | | 0.01852 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168036 ave 168036 max 168036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168036 Ave neighs/atom = 42.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.310588784343, Press = 3.06526831282473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22770.963 -22770.963 -22930.7 -22930.7 309.02143 309.02143 60489.972 60489.972 -123.4218 -123.4218 28000 -22766.703 -22766.703 -22928.961 -22928.961 313.89915 313.89915 60521.091 60521.091 -1407.1189 -1407.1189 Loop time of 205.988 on 1 procs for 1000 steps with 4000 atoms Performance: 0.419 ns/day, 57.219 hours/ns, 4.855 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.51 | 205.51 | 205.51 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048248 | 0.048248 | 0.048248 | 0.0 | 0.02 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39209 | 0.39209 | 0.39209 | 0.0 | 0.19 Other | | 0.0386 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168022 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.0055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.163898999745, Press = 2.85648993784527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22766.703 -22766.703 -22928.961 -22928.961 313.89915 313.89915 60521.091 60521.091 -1407.1189 -1407.1189 29000 -22768.12 -22768.12 -22926.478 -22926.478 306.35274 306.35274 60479.394 60479.394 680.86289 680.86289 Loop time of 202.427 on 1 procs for 1000 steps with 4000 atoms Performance: 0.427 ns/day, 56.230 hours/ns, 4.940 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.03 | 202.03 | 202.03 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068228 | 0.068228 | 0.068228 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29451 | 0.29451 | 0.29451 | 0.0 | 0.15 Other | | 0.03844 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168022 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.0055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.181090554181, Press = 4.21827688035946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22768.12 -22768.12 -22926.478 -22926.478 306.35274 306.35274 60479.394 60479.394 680.86289 680.86289 30000 -22755.928 -22755.928 -22923.087 -22923.087 323.3807 323.3807 60447.475 60447.475 2573.774 2573.774 Loop time of 249.293 on 1 procs for 1000 steps with 4000 atoms Performance: 0.347 ns/day, 69.248 hours/ns, 4.011 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 248.72 | 248.72 | 248.72 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047616 | 0.047616 | 0.047616 | 0.0 | 0.02 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.44712 | 0.44712 | 0.44712 | 0.0 | 0.18 Other | | 0.07401 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168024 ave 168024 max 168024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168024 Ave neighs/atom = 42.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.253712703458, Press = 3.58105428917108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22755.928 -22755.928 -22923.087 -22923.087 323.3807 323.3807 60447.475 60447.475 2573.774 2573.774 31000 -22768.868 -22768.868 -22928.638 -22928.638 309.08554 309.08554 60448.032 60448.032 2040.3487 2040.3487 Loop time of 244.576 on 1 procs for 1000 steps with 4000 atoms Performance: 0.353 ns/day, 67.938 hours/ns, 4.089 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 243.98 | 243.98 | 243.98 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057013 | 0.057013 | 0.057013 | 0.0 | 0.02 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.45498 | 0.45498 | 0.45498 | 0.0 | 0.19 Other | | 0.0815 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.0085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.294729512392, Press = 2.16453539216872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22768.868 -22768.868 -22928.638 -22928.638 309.08554 309.08554 60448.032 60448.032 2040.3487 2040.3487 32000 -22765.251 -22765.251 -22927.354 -22927.354 313.59897 313.59897 60457.922 60457.922 1745.4409 1745.4409 Loop time of 243.722 on 1 procs for 1000 steps with 4000 atoms Performance: 0.355 ns/day, 67.700 hours/ns, 4.103 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 243.32 | 243.32 | 243.32 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08113 | 0.08113 | 0.08113 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.28155 | 0.28155 | 0.28155 | 0.0 | 0.12 Other | | 0.03519 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168038 ave 168038 max 168038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168038 Ave neighs/atom = 42.0095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.278578328995, Press = 1.03634827132295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22765.251 -22765.251 -22927.354 -22927.354 313.59897 313.59897 60457.922 60457.922 1745.4409 1745.4409 33000 -22768.687 -22768.687 -22929.769 -22929.769 311.62311 311.62311 60503.031 60503.031 -359.93579 -359.93579 Loop time of 156.344 on 1 procs for 1000 steps with 4000 atoms Performance: 0.553 ns/day, 43.429 hours/ns, 6.396 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.09 | 156.09 | 156.09 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031171 | 0.031171 | 0.031171 | 0.0 | 0.02 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Modify | 0.20237 | 0.20237 | 0.20237 | 0.0 | 0.13 Other | | 0.01881 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168024 ave 168024 max 168024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168024 Ave neighs/atom = 42.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.272298200313, Press = 0.699386993804205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22768.687 -22768.687 -22929.769 -22929.769 311.62311 311.62311 60503.031 60503.031 -359.93579 -359.93579 34000 -22762.53 -22762.53 -22926.248 -22926.248 316.72363 316.72363 60508.048 60508.048 -455.17979 -455.17979 Loop time of 149.459 on 1 procs for 1000 steps with 4000 atoms Performance: 0.578 ns/day, 41.516 hours/ns, 6.691 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.16 | 149.16 | 149.16 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042561 | 0.042561 | 0.042561 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24258 | 0.24258 | 0.24258 | 0.0 | 0.16 Other | | 0.01868 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168026 ave 168026 max 168026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168026 Ave neighs/atom = 42.0065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.249944394049, Press = 1.60093866628099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22762.53 -22762.53 -22926.248 -22926.248 316.72363 316.72363 60508.048 60508.048 -455.17979 -455.17979 35000 -22762.601 -22762.601 -22927.322 -22927.322 318.6635 318.6635 60480.651 60480.651 876.21288 876.21288 Loop time of 144.339 on 1 procs for 1000 steps with 4000 atoms Performance: 0.599 ns/day, 40.094 hours/ns, 6.928 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.08 | 144.08 | 144.08 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02926 | 0.02926 | 0.02926 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21198 | 0.21198 | 0.21198 | 0.0 | 0.15 Other | | 0.01896 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168028 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.221400697987, Press = 1.68261700592903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22762.601 -22762.601 -22927.322 -22927.322 318.6635 318.6635 60480.651 60480.651 876.21288 876.21288 36000 -22768.383 -22768.383 -22928.527 -22928.527 309.80819 309.80819 60477.521 60477.521 710.27855 710.27855 Loop time of 223.509 on 1 procs for 1000 steps with 4000 atoms Performance: 0.387 ns/day, 62.086 hours/ns, 4.474 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 223.1 | 223.1 | 223.1 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038468 | 0.038468 | 0.038468 | 0.0 | 0.02 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.33796 | 0.33796 | 0.33796 | 0.0 | 0.15 Other | | 0.03189 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168042 ave 168042 max 168042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168042 Ave neighs/atom = 42.0105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.236139624317, Press = 1.18878383760575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22768.383 -22768.383 -22928.527 -22928.527 309.80819 309.80819 60477.521 60477.521 710.27855 710.27855 37000 -22762.394 -22762.394 -22925.851 -22925.851 316.21919 316.21919 60466.232 60466.232 1506.8767 1506.8767 Loop time of 213.056 on 1 procs for 1000 steps with 4000 atoms Performance: 0.406 ns/day, 59.182 hours/ns, 4.694 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 212.61 | 212.61 | 212.61 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060237 | 0.060237 | 0.060237 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34201 | 0.34201 | 0.34201 | 0.0 | 0.16 Other | | 0.04831 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168028 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.235252934171, Press = 1.0630254477445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22762.394 -22762.394 -22925.851 -22925.851 316.21919 316.21919 60466.232 60466.232 1506.8767 1506.8767 38000 -22765.717 -22765.717 -22925.906 -22925.906 309.8975 309.8975 60483.378 60483.378 418.42224 418.42224 Loop time of 219.599 on 1 procs for 1000 steps with 4000 atoms Performance: 0.393 ns/day, 61.000 hours/ns, 4.554 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.22 | 219.22 | 219.22 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041288 | 0.041288 | 0.041288 | 0.0 | 0.02 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31342 | 0.31342 | 0.31342 | 0.0 | 0.14 Other | | 0.02651 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168038 ave 168038 max 168038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168038 Ave neighs/atom = 42.0095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.247690785165, Press = 1.47393117298055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22765.717 -22765.717 -22925.906 -22925.906 309.8975 309.8975 60483.378 60483.378 418.42224 418.42224 39000 -22772.426 -22772.426 -22931.633 -22931.633 307.99694 307.99694 60504.747 60504.747 -696.98915 -696.98915 Loop time of 200.611 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.725 hours/ns, 4.985 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.22 | 200.22 | 200.22 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035559 | 0.035559 | 0.035559 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29348 | 0.29348 | 0.29348 | 0.0 | 0.15 Other | | 0.06164 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168036 ave 168036 max 168036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168036 Ave neighs/atom = 42.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.180293100967, Press = 0.8762763459584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22772.426 -22772.426 -22931.633 -22931.633 307.99694 307.99694 60504.747 60504.747 -696.98915 -696.98915 40000 -22764.352 -22764.352 -22929.718 -22929.718 319.91299 319.91299 60525.7 60525.7 -1497.5547 -1497.5547 Loop time of 256.622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.337 ns/day, 71.284 hours/ns, 3.897 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.18 | 256.18 | 256.18 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028949 | 0.028949 | 0.028949 | 0.0 | 0.01 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.37448 | 0.37448 | 0.37448 | 0.0 | 0.15 Other | | 0.03821 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168024 ave 168024 max 168024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168024 Ave neighs/atom = 42.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.168821316631, Press = 1.59870542277235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22764.352 -22764.352 -22929.718 -22929.718 319.91299 319.91299 60525.7 60525.7 -1497.5547 -1497.5547 41000 -22761.604 -22761.604 -22925.46 -22925.46 316.99045 316.99045 60516.871 60516.871 -1108.6525 -1108.6525 Loop time of 231.946 on 1 procs for 1000 steps with 4000 atoms Performance: 0.372 ns/day, 64.430 hours/ns, 4.311 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.47 | 231.47 | 231.47 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065701 | 0.065701 | 0.065701 | 0.0 | 0.03 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.3684 | 0.3684 | 0.3684 | 0.0 | 0.16 Other | | 0.03794 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168040 ave 168040 max 168040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168040 Ave neighs/atom = 42.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.162170413243, Press = 2.80438180058223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22761.604 -22761.604 -22925.46 -22925.46 316.99045 316.99045 60516.871 60516.871 -1108.6525 -1108.6525 42000 -22766.387 -22766.387 -22925.405 -22925.405 307.63106 307.63106 60533.085 60533.085 -1956.0542 -1956.0542 Loop time of 175.344 on 1 procs for 1000 steps with 4000 atoms Performance: 0.493 ns/day, 48.707 hours/ns, 5.703 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.83 | 174.83 | 174.83 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13996 | 0.13996 | 0.13996 | 0.0 | 0.08 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32234 | 0.32234 | 0.32234 | 0.0 | 0.18 Other | | 0.04884 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168028 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.176206565148, Press = 2.22942932426337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22766.387 -22766.387 -22925.405 -22925.405 307.63106 307.63106 60533.085 60533.085 -1956.0542 -1956.0542 43000 -22759.746 -22759.746 -22924.765 -22924.765 319.23976 319.23976 60483.361 60483.361 569.39689 569.39689 Loop time of 132.74 on 1 procs for 1000 steps with 4000 atoms Performance: 0.651 ns/day, 36.872 hours/ns, 7.534 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.49 | 132.49 | 132.49 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031221 | 0.031221 | 0.031221 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17551 | 0.17551 | 0.17551 | 0.0 | 0.13 Other | | 0.04706 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.0085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.227311047445, Press = 1.58972493388829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -22759.746 -22759.746 -22924.765 -22924.765 319.23976 319.23976 60483.361 60483.361 569.39689 569.39689 44000 -22763.052 -22763.052 -22926.111 -22926.111 315.44889 315.44889 60483.996 60483.996 745.58304 745.58304 Loop time of 218.156 on 1 procs for 1000 steps with 4000 atoms Performance: 0.396 ns/day, 60.599 hours/ns, 4.584 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217.83 | 217.83 | 217.83 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052993 | 0.052993 | 0.052993 | 0.0 | 0.02 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20488 | 0.20488 | 0.20488 | 0.0 | 0.09 Other | | 0.06421 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.0085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.231939210261, Press = 1.7430277348127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -22763.052 -22763.052 -22926.111 -22926.111 315.44889 315.44889 60483.996 60483.996 745.58304 745.58304 45000 -22768.875 -22768.875 -22928.2 -22928.2 308.22491 308.22491 60479.312 60479.312 522.4925 522.4925 Loop time of 256.073 on 1 procs for 1000 steps with 4000 atoms Performance: 0.337 ns/day, 71.131 hours/ns, 3.905 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.73 | 255.73 | 255.73 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060418 | 0.060418 | 0.060418 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26515 | 0.26515 | 0.26515 | 0.0 | 0.10 Other | | 0.01795 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.0085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.237556955995, Press = 1.10266915279716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -22768.875 -22768.875 -22928.2 -22928.2 308.22491 308.22491 60479.312 60479.312 522.4925 522.4925 46000 -22763.066 -22763.066 -22927.141 -22927.141 317.41424 317.41424 60482.97 60482.97 308.25529 308.25529 Loop time of 215.804 on 1 procs for 1000 steps with 4000 atoms Performance: 0.400 ns/day, 59.946 hours/ns, 4.634 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.44 | 215.44 | 215.44 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027935 | 0.027935 | 0.027935 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30761 | 0.30761 | 0.30761 | 0.0 | 0.14 Other | | 0.02859 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168020 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.285804443861, Press = 0.813496890964546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -22763.066 -22763.066 -22927.141 -22927.141 317.41424 317.41424 60482.97 60482.97 308.25529 308.25529 47000 -22770.742 -22770.742 -22929.836 -22929.836 307.77931 307.77931 60474.134 60474.134 806.32167 806.32167 Loop time of 236.625 on 1 procs for 1000 steps with 4000 atoms Performance: 0.365 ns/day, 65.729 hours/ns, 4.226 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.29 | 236.29 | 236.29 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05594 | 0.05594 | 0.05594 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26565 | 0.26565 | 0.26565 | 0.0 | 0.11 Other | | 0.01791 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.0085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.274323266556, Press = 0.795600692636478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -22770.742 -22770.742 -22929.836 -22929.836 307.77931 307.77931 60474.134 60474.134 806.32167 806.32167 48000 -22766.105 -22766.105 -22927.834 -22927.834 312.87608 312.87608 60493.476 60493.476 56.358467 56.358467 Loop time of 215.698 on 1 procs for 1000 steps with 4000 atoms Performance: 0.401 ns/day, 59.916 hours/ns, 4.636 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.26 | 215.26 | 215.26 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052594 | 0.052594 | 0.052594 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.36387 | 0.36387 | 0.36387 | 0.0 | 0.17 Other | | 0.01803 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168030 ave 168030 max 168030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168030 Ave neighs/atom = 42.0075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.302684799767, Press = 0.677480461494689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -22766.105 -22766.105 -22927.834 -22927.834 312.87608 312.87608 60493.476 60493.476 56.358467 56.358467 49000 -22761.009 -22761.009 -22925.495 -22925.495 318.20901 318.20901 60474.215 60474.215 1077.0384 1077.0384 Loop time of 196.306 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.529 hours/ns, 5.094 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.89 | 195.89 | 195.89 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080807 | 0.080807 | 0.080807 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31218 | 0.31218 | 0.31218 | 0.0 | 0.16 Other | | 0.01836 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168028 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.30803636671, Press = 1.11917484852852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -22761.009 -22761.009 -22925.495 -22925.495 318.20901 318.20901 60474.215 60474.215 1077.0384 1077.0384 50000 -22767.699 -22767.699 -22925.865 -22925.865 305.98245 305.98245 60421.189 60421.189 3648.3807 3648.3807 Loop time of 217.781 on 1 procs for 1000 steps with 4000 atoms Performance: 0.397 ns/day, 60.495 hours/ns, 4.592 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217.35 | 217.35 | 217.35 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05301 | 0.05301 | 0.05301 | 0.0 | 0.02 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.36271 | 0.36271 | 0.36271 | 0.0 | 0.17 Other | | 0.01834 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168040 ave 168040 max 168040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168040 Ave neighs/atom = 42.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.3311457567, Press = 0.741756041319383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -22767.699 -22767.699 -22925.865 -22925.865 305.98245 305.98245 60421.189 60421.189 3648.3807 3648.3807 51000 -22762.158 -22762.158 -22924.59 -22924.59 314.23583 314.23583 60485.089 60485.089 639.5567 639.5567 Loop time of 219.879 on 1 procs for 1000 steps with 4000 atoms Performance: 0.393 ns/day, 61.077 hours/ns, 4.548 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.33 | 219.33 | 219.33 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081074 | 0.081074 | 0.081074 | 0.0 | 0.04 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40403 | 0.40403 | 0.40403 | 0.0 | 0.18 Other | | 0.06016 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168020 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.374067242951, Press = 0.732941541817007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -22762.158 -22762.158 -22924.59 -22924.59 314.23583 314.23583 60485.089 60485.089 639.5567 639.5567 52000 -22764.517 -22764.517 -22928.624 -22928.624 317.47651 317.47651 60480.494 60480.494 548.55244 548.55244 Loop time of 211.077 on 1 procs for 1000 steps with 4000 atoms Performance: 0.409 ns/day, 58.633 hours/ns, 4.738 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.67 | 210.67 | 210.67 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027645 | 0.027645 | 0.027645 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.34353 | 0.34353 | 0.34353 | 0.0 | 0.16 Other | | 0.03998 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168026 ave 168026 max 168026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168026 Ave neighs/atom = 42.0065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.373507805945, Press = 1.33056330001201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -22764.517 -22764.517 -22928.624 -22928.624 317.47651 317.47651 60480.494 60480.494 548.55244 548.55244 53000 -22768.25 -22768.25 -22930.65 -22930.65 314.17267 314.17267 60468.761 60468.761 1082.8463 1082.8463 Loop time of 218.205 on 1 procs for 1000 steps with 4000 atoms Performance: 0.396 ns/day, 60.613 hours/ns, 4.583 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217.74 | 217.74 | 217.74 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090672 | 0.090672 | 0.090672 | 0.0 | 0.04 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30208 | 0.30208 | 0.30208 | 0.0 | 0.14 Other | | 0.06909 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168032 ave 168032 max 168032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168032 Ave neighs/atom = 42.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.393868649883, Press = 0.861474325548895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -22768.25 -22768.25 -22930.65 -22930.65 314.17267 314.17267 60468.761 60468.761 1082.8463 1082.8463 54000 -22762.336 -22762.336 -22922.704 -22922.704 310.24223 310.24223 60484.509 60484.509 1097.2554 1097.2554 Loop time of 117.313 on 1 procs for 1000 steps with 4000 atoms Performance: 0.736 ns/day, 32.587 hours/ns, 8.524 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.1 | 117.1 | 117.1 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029173 | 0.029173 | 0.029173 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16782 | 0.16782 | 0.16782 | 0.0 | 0.14 Other | | 0.01907 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168030 ave 168030 max 168030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168030 Ave neighs/atom = 42.0075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.384207740721, Press = 0.129415628486449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -22762.336 -22762.336 -22922.704 -22922.704 310.24223 310.24223 60484.509 60484.509 1097.2554 1097.2554 55000 -22766.675 -22766.675 -22930.113 -22930.113 316.18302 316.18302 60490.443 60490.443 146.33904 146.33904 Loop time of 110.489 on 1 procs for 1000 steps with 4000 atoms Performance: 0.782 ns/day, 30.691 hours/ns, 9.051 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.28 | 110.28 | 110.28 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029263 | 0.029263 | 0.029263 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16186 | 0.16186 | 0.16186 | 0.0 | 0.15 Other | | 0.01931 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168044 ave 168044 max 168044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168044 Ave neighs/atom = 42.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.420732319859, Press = 0.0585436182207326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -22766.675 -22766.675 -22930.113 -22930.113 316.18302 316.18302 60490.443 60490.443 146.33904 146.33904 56000 -22761.213 -22761.213 -22926.191 -22926.191 319.16133 319.16133 60486.092 60486.092 398.15813 398.15813 Loop time of 107.739 on 1 procs for 1000 steps with 4000 atoms Performance: 0.802 ns/day, 29.927 hours/ns, 9.282 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.53 | 107.53 | 107.53 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029503 | 0.029503 | 0.029503 | 0.0 | 0.03 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.16127 | 0.16127 | 0.16127 | 0.0 | 0.15 Other | | 0.01912 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168022 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.0055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.430358684259, Press = 0.510257109394385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -22761.213 -22761.213 -22926.191 -22926.191 319.16133 319.16133 60486.092 60486.092 398.15813 398.15813 57000 -22766.902 -22766.902 -22927.285 -22927.285 310.27244 310.27244 60488.711 60488.711 -57.613839 -57.613839 Loop time of 104.244 on 1 procs for 1000 steps with 4000 atoms Performance: 0.829 ns/day, 28.957 hours/ns, 9.593 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.03 | 104.03 | 104.03 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029073 | 0.029073 | 0.029073 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16392 | 0.16392 | 0.16392 | 0.0 | 0.16 Other | | 0.01892 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.0085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.430174358592, Press = 0.0285267742282084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -22766.902 -22766.902 -22927.285 -22927.285 310.27244 310.27244 60488.711 60488.711 -57.613839 -57.613839 58000 -22766.325 -22766.325 -22927.293 -22927.293 311.40344 311.40344 60513.356 60513.356 -856.06711 -856.06711 Loop time of 104.539 on 1 procs for 1000 steps with 4000 atoms Performance: 0.826 ns/day, 29.038 hours/ns, 9.566 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.33 | 104.33 | 104.33 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029308 | 0.029308 | 0.029308 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1644 | 0.1644 | 0.1644 | 0.0 | 0.16 Other | | 0.01904 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168020 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.416490911416, Press = 0.33353976894753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -22766.325 -22766.325 -22927.293 -22927.293 311.40344 311.40344 60513.356 60513.356 -856.06711 -856.06711 59000 -22763.283 -22763.283 -22926.92 -22926.92 316.56525 316.56525 60505.859 60505.859 -717.7396 -717.7396 Loop time of 104.625 on 1 procs for 1000 steps with 4000 atoms Performance: 0.826 ns/day, 29.062 hours/ns, 9.558 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.42 | 104.42 | 104.42 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028749 | 0.028749 | 0.028749 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16128 | 0.16128 | 0.16128 | 0.0 | 0.15 Other | | 0.01909 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168020 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.411028097881, Press = 0.998798818697543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -22763.283 -22763.283 -22926.92 -22926.92 316.56525 316.56525 60505.859 60505.859 -717.7396 -717.7396 60000 -22765.386 -22765.386 -22927.269 -22927.269 313.17375 313.17375 60480.973 60480.973 616.76283 616.76283 Loop time of 104.976 on 1 procs for 1000 steps with 4000 atoms Performance: 0.823 ns/day, 29.160 hours/ns, 9.526 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.77 | 104.77 | 104.77 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029259 | 0.029259 | 0.029259 | 0.0 | 0.03 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.16147 | 0.16147 | 0.16147 | 0.0 | 0.15 Other | | 0.01918 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168032 ave 168032 max 168032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168032 Ave neighs/atom = 42.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.42917398598, Press = 0.858684210097621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -22765.386 -22765.386 -22927.269 -22927.269 313.17375 313.17375 60480.973 60480.973 616.76283 616.76283 61000 -22764.694 -22764.694 -22925.95 -22925.95 311.9606 311.9606 60504.82 60504.82 -398.77108 -398.77108 Loop time of 104.523 on 1 procs for 1000 steps with 4000 atoms Performance: 0.827 ns/day, 29.034 hours/ns, 9.567 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.31 | 104.31 | 104.31 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028847 | 0.028847 | 0.028847 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16063 | 0.16063 | 0.16063 | 0.0 | 0.15 Other | | 0.01894 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.0085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.415038368884, Press = 0.553998957759697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -22764.694 -22764.694 -22925.95 -22925.95 311.9606 311.9606 60504.82 60504.82 -398.77108 -398.77108 62000 -22769.198 -22769.198 -22929.507 -22929.507 310.1289 310.1289 60478.452 60478.452 959.20532 959.20532 Loop time of 104.676 on 1 procs for 1000 steps with 4000 atoms Performance: 0.825 ns/day, 29.077 hours/ns, 9.553 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.47 | 104.47 | 104.47 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028815 | 0.028815 | 0.028815 | 0.0 | 0.03 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16222 | 0.16222 | 0.16222 | 0.0 | 0.15 Other | | 0.01905 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168038 ave 168038 max 168038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168038 Ave neighs/atom = 42.0095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.407185360794, Press = 0.260575044773244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -22769.198 -22769.198 -22929.507 -22929.507 310.1289 310.1289 60478.452 60478.452 959.20532 959.20532 63000 -22766.855 -22766.855 -22924.38 -22924.38 304.74181 304.74181 60516.92 60516.92 -952.4181 -952.4181 Loop time of 104.505 on 1 procs for 1000 steps with 4000 atoms Performance: 0.827 ns/day, 29.029 hours/ns, 9.569 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.3 | 104.3 | 104.3 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028959 | 0.028959 | 0.028959 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16048 | 0.16048 | 0.16048 | 0.0 | 0.15 Other | | 0.01869 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.381983258152, Press = 0.383253453920174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -22766.855 -22766.855 -22924.38 -22924.38 304.74181 304.74181 60516.92 60516.92 -952.4181 -952.4181 64000 -22763.078 -22763.078 -22925.756 -22925.756 314.71103 314.71103 60521.621 60521.621 -1363.1843 -1363.1843 Loop time of 104.121 on 1 procs for 1000 steps with 4000 atoms Performance: 0.830 ns/day, 28.922 hours/ns, 9.604 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.91 | 103.91 | 103.91 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029032 | 0.029032 | 0.029032 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16106 | 0.16106 | 0.16106 | 0.0 | 0.15 Other | | 0.01916 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168038 ave 168038 max 168038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168038 Ave neighs/atom = 42.0095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.385167635389, Press = 0.717773548039647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -22763.078 -22763.078 -22925.756 -22925.756 314.71103 314.71103 60521.621 60521.621 -1363.1843 -1363.1843 65000 -22766.176 -22766.176 -22924.629 -22924.629 306.53804 306.53804 60522.616 60522.616 -1464.1177 -1464.1177 Loop time of 104.979 on 1 procs for 1000 steps with 4000 atoms Performance: 0.823 ns/day, 29.161 hours/ns, 9.526 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.77 | 104.77 | 104.77 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028903 | 0.028903 | 0.028903 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16136 | 0.16136 | 0.16136 | 0.0 | 0.15 Other | | 0.01883 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168028 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.381663403572, Press = 0.49327662949806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -22766.176 -22766.176 -22924.629 -22924.629 306.53804 306.53804 60522.616 60522.616 -1464.1177 -1464.1177 66000 -22771.757 -22771.757 -22930.025 -22930.025 306.18133 306.18133 60536.087 60536.087 -2242.6937 -2242.6937 Loop time of 104.822 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.117 hours/ns, 9.540 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.61 | 104.61 | 104.61 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028844 | 0.028844 | 0.028844 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1616 | 0.1616 | 0.1616 | 0.0 | 0.15 Other | | 0.01929 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.365259729751, Press = 1.06071533710011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -22771.757 -22771.757 -22930.025 -22930.025 306.18133 306.18133 60536.087 60536.087 -2242.6937 -2242.6937 67000 -22761.481 -22761.481 -22924.311 -22924.311 315.00597 315.00597 60510.223 60510.223 -476.54458 -476.54458 Loop time of 104.385 on 1 procs for 1000 steps with 4000 atoms Performance: 0.828 ns/day, 28.996 hours/ns, 9.580 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.18 | 104.18 | 104.18 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028939 | 0.028939 | 0.028939 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16115 | 0.16115 | 0.16115 | 0.0 | 0.15 Other | | 0.01881 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168018 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.0045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.358300459294, Press = 1.47607019597148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -22761.481 -22761.481 -22924.311 -22924.311 315.00597 315.00597 60510.223 60510.223 -476.54458 -476.54458 68000 -22766.255 -22766.255 -22927.938 -22927.938 312.78648 312.78648 60463.946 60463.946 1513.8852 1513.8852 Loop time of 104.334 on 1 procs for 1000 steps with 4000 atoms Performance: 0.828 ns/day, 28.982 hours/ns, 9.585 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.13 | 104.13 | 104.13 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028734 | 0.028734 | 0.028734 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16068 | 0.16068 | 0.16068 | 0.0 | 0.15 Other | | 0.01888 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168028 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.376181470574, Press = 1.69403799478854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -22766.255 -22766.255 -22927.938 -22927.938 312.78648 312.78648 60463.946 60463.946 1513.8852 1513.8852 69000 -22764.637 -22764.637 -22926.749 -22926.749 313.61682 313.61682 60463.638 60463.638 1761.9523 1761.9523 Loop time of 104.057 on 1 procs for 1000 steps with 4000 atoms Performance: 0.830 ns/day, 28.905 hours/ns, 9.610 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.85 | 103.85 | 103.85 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029159 | 0.029159 | 0.029159 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16106 | 0.16106 | 0.16106 | 0.0 | 0.15 Other | | 0.01881 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168036 ave 168036 max 168036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168036 Ave neighs/atom = 42.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.413093771331, Press = 1.04150664659275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -22764.637 -22764.637 -22926.749 -22926.749 313.61682 313.61682 60463.638 60463.638 1761.9523 1761.9523 70000 -22761.316 -22761.316 -22927.29 -22927.29 321.08701 321.08701 60464.841 60464.841 1465.0662 1465.0662 Loop time of 104.545 on 1 procs for 1000 steps with 4000 atoms Performance: 0.826 ns/day, 29.040 hours/ns, 9.565 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.34 | 104.34 | 104.34 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028977 | 0.028977 | 0.028977 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16131 | 0.16131 | 0.16131 | 0.0 | 0.15 Other | | 0.01913 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168030 ave 168030 max 168030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168030 Ave neighs/atom = 42.0075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.410416416426, Press = 0.458217452135798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -22761.316 -22761.316 -22927.29 -22927.29 321.08701 321.08701 60464.841 60464.841 1465.0662 1465.0662 71000 -22766.804 -22766.804 -22930.664 -22930.664 316.99846 316.99846 60500.104 60500.104 -393.6691 -393.6691 Loop time of 104.471 on 1 procs for 1000 steps with 4000 atoms Performance: 0.827 ns/day, 29.020 hours/ns, 9.572 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.26 | 104.26 | 104.26 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029025 | 0.029025 | 0.029025 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16136 | 0.16136 | 0.16136 | 0.0 | 0.15 Other | | 0.01916 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168026 ave 168026 max 168026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168026 Ave neighs/atom = 42.0065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.425209500428, Press = 0.196802300365483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -22766.804 -22766.804 -22930.664 -22930.664 316.99846 316.99846 60500.104 60500.104 -393.6691 -393.6691 72000 -22765.238 -22765.238 -22928.372 -22928.372 315.59419 315.59419 60500.838 60500.838 -213.98343 -213.98343 Loop time of 104.54 on 1 procs for 1000 steps with 4000 atoms Performance: 0.826 ns/day, 29.039 hours/ns, 9.566 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.33 | 104.33 | 104.33 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029025 | 0.029025 | 0.029025 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16018 | 0.16018 | 0.16018 | 0.0 | 0.15 Other | | 0.01881 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168028 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.425520280129, Press = 0.742117855585876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -22765.238 -22765.238 -22928.372 -22928.372 315.59419 315.59419 60500.838 60500.838 -213.98343 -213.98343 73000 -22768.737 -22768.737 -22931.706 -22931.706 315.27497 315.27497 60504.541 60504.541 -351.5125 -351.5125 Loop time of 104.137 on 1 procs for 1000 steps with 4000 atoms Performance: 0.830 ns/day, 28.927 hours/ns, 9.603 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.93 | 103.93 | 103.93 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029317 | 0.029317 | 0.029317 | 0.0 | 0.03 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.16054 | 0.16054 | 0.16054 | 0.0 | 0.15 Other | | 0.01886 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168020 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.392897858677, Press = 0.494610301005493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -22768.737 -22768.737 -22931.706 -22931.706 315.27497 315.27497 60504.541 60504.541 -351.5125 -351.5125 74000 -22764.849 -22764.849 -22926.982 -22926.982 313.65877 313.65877 60483.03 60483.03 452.6344 452.6344 Loop time of 104.179 on 1 procs for 1000 steps with 4000 atoms Performance: 0.829 ns/day, 28.939 hours/ns, 9.599 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.97 | 103.97 | 103.97 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028654 | 0.028654 | 0.028654 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16065 | 0.16065 | 0.16065 | 0.0 | 0.15 Other | | 0.01885 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168022 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.0055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.401932128199, Press = 0.460031393633409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -22764.849 -22764.849 -22926.982 -22926.982 313.65877 313.65877 60483.03 60483.03 452.6344 452.6344 75000 -22762.149 -22762.149 -22926.257 -22926.257 317.47788 317.47788 60480.331 60480.331 857.40878 857.40878 Loop time of 104.086 on 1 procs for 1000 steps with 4000 atoms Performance: 0.830 ns/day, 28.913 hours/ns, 9.607 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.88 | 103.88 | 103.88 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02868 | 0.02868 | 0.02868 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15984 | 0.15984 | 0.15984 | 0.0 | 0.15 Other | | 0.01867 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168040 ave 168040 max 168040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168040 Ave neighs/atom = 42.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.393926525121, Press = 1.18196049503416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -22762.149 -22762.149 -22926.257 -22926.257 317.47788 317.47788 60480.331 60480.331 857.40878 857.40878 76000 -22767.141 -22767.141 -22929.146 -22929.146 313.40975 313.40975 60409.86 60409.86 3874.2347 3874.2347 Loop time of 104.661 on 1 procs for 1000 steps with 4000 atoms Performance: 0.826 ns/day, 29.072 hours/ns, 9.555 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.45 | 104.45 | 104.45 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029153 | 0.029153 | 0.029153 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16095 | 0.16095 | 0.16095 | 0.0 | 0.15 Other | | 0.01954 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168020 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.407170866054, Press = 0.86359073758523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -22767.141 -22767.141 -22929.146 -22929.146 313.40975 313.40975 60409.86 60409.86 3874.2347 3874.2347 77000 -22766.01 -22766.01 -22925.725 -22925.725 308.97885 308.97885 60466.445 60466.445 1497.8537 1497.8537 Loop time of 103.953 on 1 procs for 1000 steps with 4000 atoms Performance: 0.831 ns/day, 28.876 hours/ns, 9.620 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.74 | 103.74 | 103.74 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028869 | 0.028869 | 0.028869 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16142 | 0.16142 | 0.16142 | 0.0 | 0.16 Other | | 0.01898 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.0085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.407090711768, Press = 0.714733347215914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -22766.01 -22766.01 -22925.725 -22925.725 308.97885 308.97885 60466.445 60466.445 1497.8537 1497.8537 78000 -22761.258 -22761.258 -22925.121 -22925.121 317.00395 317.00395 60481.139 60481.139 814.28585 814.28585 Loop time of 104.662 on 1 procs for 1000 steps with 4000 atoms Performance: 0.826 ns/day, 29.073 hours/ns, 9.555 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.45 | 104.45 | 104.45 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028621 | 0.028621 | 0.028621 | 0.0 | 0.03 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.16067 | 0.16067 | 0.16067 | 0.0 | 0.15 Other | | 0.01917 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168040 ave 168040 max 168040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168040 Ave neighs/atom = 42.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.421216074761, Press = 0.724580863994751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -22761.258 -22761.258 -22925.121 -22925.121 317.00395 317.00395 60481.139 60481.139 814.28585 814.28585 79000 -22768.444 -22768.444 -22930.679 -22930.679 313.85331 313.85331 60422.572 60422.572 3467.1196 3467.1196 Loop time of 104.523 on 1 procs for 1000 steps with 4000 atoms Performance: 0.827 ns/day, 29.034 hours/ns, 9.567 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.31 | 104.31 | 104.31 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028933 | 0.028933 | 0.028933 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16093 | 0.16093 | 0.16093 | 0.0 | 0.15 Other | | 0.01897 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168038 ave 168038 max 168038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168038 Ave neighs/atom = 42.0095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.420444011804, Press = 0.796482064180963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -22768.444 -22768.444 -22930.679 -22930.679 313.85331 313.85331 60422.572 60422.572 3467.1196 3467.1196 80000 -22765.557 -22765.557 -22926.982 -22926.982 312.28734 312.28734 60441.162 60441.162 2605.1473 2605.1473 Loop time of 104.377 on 1 procs for 1000 steps with 4000 atoms Performance: 0.828 ns/day, 28.994 hours/ns, 9.581 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.17 | 104.17 | 104.17 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029481 | 0.029481 | 0.029481 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16093 | 0.16093 | 0.16093 | 0.0 | 0.15 Other | | 0.01899 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.0085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.40837955784, Press = 0.500225100168208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -22765.557 -22765.557 -22926.982 -22926.982 312.28734 312.28734 60441.162 60441.162 2605.1473 2605.1473 81000 -22765.006 -22765.006 -22924.837 -22924.837 309.20354 309.20354 60462.463 60462.463 1610.9795 1610.9795 Loop time of 104.299 on 1 procs for 1000 steps with 4000 atoms Performance: 0.828 ns/day, 28.972 hours/ns, 9.588 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.09 | 104.09 | 104.09 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029101 | 0.029101 | 0.029101 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16097 | 0.16097 | 0.16097 | 0.0 | 0.15 Other | | 0.01876 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168038 ave 168038 max 168038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168038 Ave neighs/atom = 42.0095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.408428516938, Press = 0.582590524372302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -22765.006 -22765.006 -22924.837 -22924.837 309.20354 309.20354 60462.463 60462.463 1610.9795 1610.9795 82000 -22768.373 -22768.373 -22929.085 -22929.085 310.9095 310.9095 60471.502 60471.502 1061.7699 1061.7699 Loop time of 104.356 on 1 procs for 1000 steps with 4000 atoms Performance: 0.828 ns/day, 28.988 hours/ns, 9.583 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.15 | 104.15 | 104.15 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029052 | 0.029052 | 0.029052 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16021 | 0.16021 | 0.16021 | 0.0 | 0.15 Other | | 0.01908 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168030 ave 168030 max 168030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168030 Ave neighs/atom = 42.0075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.410696387729, Press = 0.27825013303876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -22768.373 -22768.373 -22929.085 -22929.085 310.9095 310.9095 60471.502 60471.502 1061.7699 1061.7699 83000 -22764.025 -22764.025 -22925.2 -22925.2 311.80292 311.80292 60485.923 60485.923 708.71289 708.71289 Loop time of 104.426 on 1 procs for 1000 steps with 4000 atoms Performance: 0.827 ns/day, 29.007 hours/ns, 9.576 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.22 | 104.22 | 104.22 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028842 | 0.028842 | 0.028842 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16149 | 0.16149 | 0.16149 | 0.0 | 0.15 Other | | 0.01902 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168018 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.0045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.399128175758, Press = 0.371855691071746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -22764.025 -22764.025 -22925.2 -22925.2 311.80292 311.80292 60485.923 60485.923 708.71289 708.71289 84000 -22762.558 -22762.558 -22928.316 -22928.316 320.67046 320.67046 60513.703 60513.703 -934.2555 -934.2555 Loop time of 104.35 on 1 procs for 1000 steps with 4000 atoms Performance: 0.828 ns/day, 28.986 hours/ns, 9.583 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.14 | 104.14 | 104.14 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029022 | 0.029022 | 0.029022 | 0.0 | 0.03 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.16135 | 0.16135 | 0.16135 | 0.0 | 0.15 Other | | 0.01894 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168052 ave 168052 max 168052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168052 Ave neighs/atom = 42.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.392760808097, Press = 0.229133401888537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -22762.558 -22762.558 -22928.316 -22928.316 320.67046 320.67046 60513.703 60513.703 -934.2555 -934.2555 85000 -22765.946 -22765.946 -22926.519 -22926.519 310.64016 310.64016 60515.54 60515.54 -1249.7114 -1249.7114 Loop time of 104.171 on 1 procs for 1000 steps with 4000 atoms Performance: 0.829 ns/day, 28.936 hours/ns, 9.600 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.96 | 103.96 | 103.96 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029852 | 0.029852 | 0.029852 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16059 | 0.16059 | 0.16059 | 0.0 | 0.15 Other | | 0.01919 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168028 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.392579467277, Press = 0.617298264268993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -22765.946 -22765.946 -22926.519 -22926.519 310.64016 310.64016 60515.54 60515.54 -1249.7114 -1249.7114 86000 -22770.285 -22770.285 -22929.292 -22929.292 307.61114 307.61114 60525.477 60525.477 -1682.9018 -1682.9018 Loop time of 104.063 on 1 procs for 1000 steps with 4000 atoms Performance: 0.830 ns/day, 28.906 hours/ns, 9.610 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.85 | 103.85 | 103.85 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028698 | 0.028698 | 0.028698 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1611 | 0.1611 | 0.1611 | 0.0 | 0.15 Other | | 0.01907 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.0085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.377158751999, Press = 0.82210401865073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -22770.285 -22770.285 -22929.292 -22929.292 307.61114 307.61114 60525.477 60525.477 -1682.9018 -1682.9018 87000 -22763.506 -22763.506 -22927.211 -22927.211 316.69702 316.69702 60520.651 60520.651 -1055.5277 -1055.5277 Loop time of 102.416 on 1 procs for 1000 steps with 4000 atoms Performance: 0.844 ns/day, 28.449 hours/ns, 9.764 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.21 | 102.21 | 102.21 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028842 | 0.028842 | 0.028842 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16097 | 0.16097 | 0.16097 | 0.0 | 0.16 Other | | 0.01885 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168026 ave 168026 max 168026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168026 Ave neighs/atom = 42.0065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.367606223745, Press = 1.2146641756611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -22763.506 -22763.506 -22927.211 -22927.211 316.69702 316.69702 60520.651 60520.651 -1055.5277 -1055.5277 88000 -22761.471 -22761.471 -22922.47 -22922.47 311.46469 311.46469 60478.31 60478.31 708.72227 708.72227 Loop time of 100.191 on 1 procs for 1000 steps with 4000 atoms Performance: 0.862 ns/day, 27.831 hours/ns, 9.981 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.987 | 99.987 | 99.987 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028235 | 0.028235 | 0.028235 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15688 | 0.15688 | 0.15688 | 0.0 | 0.16 Other | | 0.01816 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.0085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.353283747774, Press = 1.18618020220956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -22761.471 -22761.471 -22922.47 -22922.47 311.46469 311.46469 60478.31 60478.31 708.72227 708.72227 89000 -22765.223 -22765.223 -22926.794 -22926.794 312.56886 312.56886 60486.644 60486.644 652.389 652.389 Loop time of 100.012 on 1 procs for 1000 steps with 4000 atoms Performance: 0.864 ns/day, 27.781 hours/ns, 9.999 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.808 | 99.808 | 99.808 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028511 | 0.028511 | 0.028511 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15752 | 0.15752 | 0.15752 | 0.0 | 0.16 Other | | 0.01847 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168044 ave 168044 max 168044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168044 Ave neighs/atom = 42.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.356366206899, Press = 0.718114825021865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -22765.223 -22765.223 -22926.794 -22926.794 312.56886 312.56886 60486.644 60486.644 652.389 652.389 90000 -22770.678 -22770.678 -22929.82 -22929.82 307.87227 307.87227 60471.631 60471.631 938.52776 938.52776 Loop time of 100.25 on 1 procs for 1000 steps with 4000 atoms Performance: 0.862 ns/day, 27.847 hours/ns, 9.975 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.05 | 100.05 | 100.05 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028373 | 0.028373 | 0.028373 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15704 | 0.15704 | 0.15704 | 0.0 | 0.16 Other | | 0.01841 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168024 ave 168024 max 168024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168024 Ave neighs/atom = 42.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.355174065687, Press = 0.747279549701656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -22770.678 -22770.678 -22929.82 -22929.82 307.87227 307.87227 60471.631 60471.631 938.52776 938.52776 91000 -22763.693 -22763.693 -22926.23 -22926.23 314.43799 314.43799 60504.596 60504.596 -588.06034 -588.06034 Loop time of 98.9292 on 1 procs for 1000 steps with 4000 atoms Performance: 0.873 ns/day, 27.480 hours/ns, 10.108 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.727 | 98.727 | 98.727 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02804 | 0.02804 | 0.02804 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15623 | 0.15623 | 0.15623 | 0.0 | 0.16 Other | | 0.01834 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168046 ave 168046 max 168046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168046 Ave neighs/atom = 42.0115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.350783473985, Press = 0.340758984608015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -22763.693 -22763.693 -22926.23 -22926.23 314.43799 314.43799 60504.596 60504.596 -588.06034 -588.06034 92000 -22767.69 -22767.69 -22926.703 -22926.703 307.62225 307.62225 60499.966 60499.966 -440.82419 -440.82419 Loop time of 96.9347 on 1 procs for 1000 steps with 4000 atoms Performance: 0.891 ns/day, 26.926 hours/ns, 10.316 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.734 | 96.734 | 96.734 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027751 | 0.027751 | 0.027751 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15519 | 0.15519 | 0.15519 | 0.0 | 0.16 Other | | 0.01795 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168026 ave 168026 max 168026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168026 Ave neighs/atom = 42.0065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.363842498232, Press = 0.149211102341335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -22767.69 -22767.69 -22926.703 -22926.703 307.62225 307.62225 60499.966 60499.966 -440.82419 -440.82419 93000 -22759.44 -22759.44 -22923.466 -22923.466 317.31991 317.31991 60552.884 60552.884 -2479.046 -2479.046 Loop time of 96.3361 on 1 procs for 1000 steps with 4000 atoms Performance: 0.897 ns/day, 26.760 hours/ns, 10.380 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.136 | 96.136 | 96.136 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027634 | 0.027634 | 0.027634 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15437 | 0.15437 | 0.15437 | 0.0 | 0.16 Other | | 0.018 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168038 ave 168038 max 168038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168038 Ave neighs/atom = 42.0095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.37478917975, Press = 0.191172186147228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -22759.44 -22759.44 -22923.466 -22923.466 317.31991 317.31991 60552.884 60552.884 -2479.046 -2479.046 94000 -22767.646 -22767.646 -22930.517 -22930.517 315.08633 315.08633 60539.108 60539.108 -2096.2218 -2096.2218 Loop time of 95.2551 on 1 procs for 1000 steps with 4000 atoms Performance: 0.907 ns/day, 26.460 hours/ns, 10.498 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.057 | 95.057 | 95.057 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027247 | 0.027247 | 0.027247 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15252 | 0.15252 | 0.15252 | 0.0 | 0.16 Other | | 0.01789 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168024 ave 168024 max 168024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168024 Ave neighs/atom = 42.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.390803388831, Press = 0.577316114629417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -22767.646 -22767.646 -22930.517 -22930.517 315.08633 315.08633 60539.108 60539.108 -2096.2218 -2096.2218 95000 -22765.327 -22765.327 -22924.971 -22924.971 308.84237 308.84237 60496.615 60496.615 -111.26391 -111.26391 Loop time of 97.1594 on 1 procs for 1000 steps with 4000 atoms Performance: 0.889 ns/day, 26.989 hours/ns, 10.292 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.958 | 96.958 | 96.958 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028012 | 0.028012 | 0.028012 | 0.0 | 0.03 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.15487 | 0.15487 | 0.15487 | 0.0 | 0.16 Other | | 0.01811 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.385429936832, Press = 0.757129111931961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -22765.327 -22765.327 -22924.971 -22924.971 308.84237 308.84237 60496.615 60496.615 -111.26391 -111.26391 96000 -22764.447 -22764.447 -22925.789 -22925.789 312.12726 312.12726 60493.758 60493.758 231.99702 231.99702 Loop time of 96.8777 on 1 procs for 1000 steps with 4000 atoms Performance: 0.892 ns/day, 26.910 hours/ns, 10.322 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.679 | 96.679 | 96.679 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027875 | 0.027875 | 0.027875 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15325 | 0.15325 | 0.15325 | 0.0 | 0.16 Other | | 0.01785 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168024 ave 168024 max 168024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168024 Ave neighs/atom = 42.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.387607117666, Press = 0.615495720840563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -22764.447 -22764.447 -22925.789 -22925.789 312.12726 312.12726 60493.758 60493.758 231.99702 231.99702 97000 -22764.756 -22764.756 -22926.516 -22926.516 312.9358 312.9358 60483.961 60483.961 578.71763 578.71763 Loop time of 95.9944 on 1 procs for 1000 steps with 4000 atoms Performance: 0.900 ns/day, 26.665 hours/ns, 10.417 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.796 | 95.796 | 95.796 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027472 | 0.027472 | 0.027472 | 0.0 | 0.03 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15308 | 0.15308 | 0.15308 | 0.0 | 0.16 Other | | 0.0178 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168030 ave 168030 max 168030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168030 Ave neighs/atom = 42.0075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.405305092194, Press = 0.799064812000618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -22764.756 -22764.756 -22926.516 -22926.516 312.9358 312.9358 60483.961 60483.961 578.71763 578.71763 98000 -22761.97 -22761.97 -22925.302 -22925.302 315.97714 315.97714 60474.841 60474.841 989.31805 989.31805 Loop time of 97.7105 on 1 procs for 1000 steps with 4000 atoms Performance: 0.884 ns/day, 27.142 hours/ns, 10.234 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.51 | 97.51 | 97.51 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027822 | 0.027822 | 0.027822 | 0.0 | 0.03 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15469 | 0.15469 | 0.15469 | 0.0 | 0.16 Other | | 0.01813 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168030 ave 168030 max 168030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168030 Ave neighs/atom = 42.0075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.405592075289, Press = 0.664406761678482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -22761.97 -22761.97 -22925.302 -22925.302 315.97714 315.97714 60474.841 60474.841 989.31805 989.31805 99000 -22764.813 -22764.813 -22925.986 -22925.986 311.79915 311.79915 60464.752 60464.752 1475.2561 1475.2561 Loop time of 97.3194 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.033 hours/ns, 10.275 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.12 | 97.12 | 97.12 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027678 | 0.027678 | 0.027678 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15369 | 0.15369 | 0.15369 | 0.0 | 0.16 Other | | 0.01808 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168032 ave 168032 max 168032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168032 Ave neighs/atom = 42.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.385095113114, Press = 0.646765333234234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -22764.813 -22764.813 -22925.986 -22925.986 311.79915 311.79915 60464.752 60464.752 1475.2561 1475.2561 100000 -22770.16 -22770.16 -22927.299 -22927.299 303.99647 303.99647 60437.071 60437.071 2767.5165 2767.5165 Loop time of 96.359 on 1 procs for 1000 steps with 4000 atoms Performance: 0.897 ns/day, 26.766 hours/ns, 10.378 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.16 | 96.16 | 96.16 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027707 | 0.027707 | 0.027707 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1538 | 0.1538 | 0.1538 | 0.0 | 0.16 Other | | 0.018 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168024 ave 168024 max 168024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168024 Ave neighs/atom = 42.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.383962086743, Press = 0.541191698003633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -22770.16 -22770.16 -22927.299 -22927.299 303.99647 303.99647 60437.071 60437.071 2767.5165 2767.5165 101000 -22764.941 -22764.941 -22925.136 -22925.136 309.90851 309.90851 60466.004 60466.004 1464.5005 1464.5005 Loop time of 96.0295 on 1 procs for 1000 steps with 4000 atoms Performance: 0.900 ns/day, 26.675 hours/ns, 10.413 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.83 | 95.83 | 95.83 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027653 | 0.027653 | 0.027653 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15353 | 0.15353 | 0.15353 | 0.0 | 0.16 Other | | 0.01797 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168022 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.0055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.357511993181, Press = 0.493611252001234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -22764.941 -22764.941 -22925.136 -22925.136 309.90851 309.90851 60466.004 60466.004 1464.5005 1464.5005 102000 -22767.648 -22767.648 -22927.448 -22927.448 309.1443 309.1443 60444.272 60444.272 2252.0021 2252.0021 Loop time of 96.8172 on 1 procs for 1000 steps with 4000 atoms Performance: 0.892 ns/day, 26.894 hours/ns, 10.329 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.616 | 96.616 | 96.616 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027649 | 0.027649 | 0.027649 | 0.0 | 0.03 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.15525 | 0.15525 | 0.15525 | 0.0 | 0.16 Other | | 0.01796 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.0085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.356719410561, Press = 0.0856144334048172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -22767.648 -22767.648 -22927.448 -22927.448 309.1443 309.1443 60444.272 60444.272 2252.0021 2252.0021 103000 -22762.596 -22762.596 -22926.338 -22926.338 316.77032 316.77032 60511.306 60511.306 -817.56534 -817.56534 Loop time of 95.6253 on 1 procs for 1000 steps with 4000 atoms Performance: 0.904 ns/day, 26.563 hours/ns, 10.457 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.428 | 95.428 | 95.428 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027363 | 0.027363 | 0.027363 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15238 | 0.15238 | 0.15238 | 0.0 | 0.16 Other | | 0.01789 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168038 ave 168038 max 168038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168038 Ave neighs/atom = 42.0095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.37794865825, Press = 0.130040908259515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -22762.596 -22762.596 -22926.338 -22926.338 316.77032 316.77032 60511.306 60511.306 -817.56534 -817.56534 104000 -22764.401 -22764.401 -22928.366 -22928.366 317.20139 317.20139 60501.272 60501.272 -481.02183 -481.02183 Loop time of 96.8203 on 1 procs for 1000 steps with 4000 atoms Performance: 0.892 ns/day, 26.895 hours/ns, 10.328 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.618 | 96.618 | 96.618 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02752 | 0.02752 | 0.02752 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1564 | 0.1564 | 0.1564 | 0.0 | 0.16 Other | | 0.01792 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168030 ave 168030 max 168030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168030 Ave neighs/atom = 42.0075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.383210353389, Press = 0.535469435381226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -22764.401 -22764.401 -22928.366 -22928.366 317.20139 317.20139 60501.272 60501.272 -481.02183 -481.02183 105000 -22767.477 -22767.477 -22927.783 -22927.783 310.12195 310.12195 60489.516 60489.516 37.123412 37.123412 Loop time of 97.0673 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.963 hours/ns, 10.302 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.868 | 96.868 | 96.868 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027691 | 0.027691 | 0.027691 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15404 | 0.15404 | 0.15404 | 0.0 | 0.16 Other | | 0.018 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168042 ave 168042 max 168042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168042 Ave neighs/atom = 42.0105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.402296730934, Press = 0.476474858392954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -22767.477 -22767.477 -22927.783 -22927.783 310.12195 310.12195 60489.516 60489.516 37.123412 37.123412 106000 -22768.854 -22768.854 -22930.354 -22930.354 312.43229 312.43229 60512.83 60512.83 -1023.1587 -1023.1587 Loop time of 96.4687 on 1 procs for 1000 steps with 4000 atoms Performance: 0.896 ns/day, 26.797 hours/ns, 10.366 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.268 | 96.268 | 96.268 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027642 | 0.027642 | 0.027642 | 0.0 | 0.03 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.15512 | 0.15512 | 0.15512 | 0.0 | 0.16 Other | | 0.01812 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168032 ave 168032 max 168032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168032 Ave neighs/atom = 42.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.404983413876, Press = 0.454105753416033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -22768.854 -22768.854 -22930.354 -22930.354 312.43229 312.43229 60512.83 60512.83 -1023.1587 -1023.1587 107000 -22761.968 -22761.968 -22925.413 -22925.413 316.19646 316.19646 60531.031 60531.031 -1355.6398 -1355.6398 Loop time of 95.8323 on 1 procs for 1000 steps with 4000 atoms Performance: 0.902 ns/day, 26.620 hours/ns, 10.435 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.632 | 95.632 | 95.632 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027567 | 0.027567 | 0.027567 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15331 | 0.15331 | 0.15331 | 0.0 | 0.16 Other | | 0.01921 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168032 ave 168032 max 168032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168032 Ave neighs/atom = 42.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.392574714179, Press = 0.65765159574754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -22761.968 -22761.968 -22925.413 -22925.413 316.19646 316.19646 60531.031 60531.031 -1355.6398 -1355.6398 108000 -22767.079 -22767.079 -22928.726 -22928.726 312.71751 312.71751 60494.782 60494.782 -103.72038 -103.72038 Loop time of 96.1116 on 1 procs for 1000 steps with 4000 atoms Performance: 0.899 ns/day, 26.698 hours/ns, 10.405 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.912 | 95.912 | 95.912 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02789 | 0.02789 | 0.02789 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15401 | 0.15401 | 0.15401 | 0.0 | 0.16 Other | | 0.01796 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168042 ave 168042 max 168042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168042 Ave neighs/atom = 42.0105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.389636880863, Press = 0.779197774118311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -22767.079 -22767.079 -22928.726 -22928.726 312.71751 312.71751 60494.782 60494.782 -103.72038 -103.72038 109000 -22764.461 -22764.461 -22926.109 -22926.109 312.72024 312.72024 60499.081 60499.081 -272.13084 -272.13084 Loop time of 96.8163 on 1 procs for 1000 steps with 4000 atoms Performance: 0.892 ns/day, 26.893 hours/ns, 10.329 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.617 | 96.617 | 96.617 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027581 | 0.027581 | 0.027581 | 0.0 | 0.03 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15399 | 0.15399 | 0.15399 | 0.0 | 0.16 Other | | 0.01785 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168030 ave 168030 max 168030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168030 Ave neighs/atom = 42.0075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.379107208565, Press = 0.412015664649979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -22764.461 -22764.461 -22926.109 -22926.109 312.72024 312.72024 60499.081 60499.081 -272.13084 -272.13084 110000 -22766.899 -22766.899 -22926.873 -22926.873 309.47913 309.47913 60557.218 60557.218 -2890.6987 -2890.6987 Loop time of 96.1059 on 1 procs for 1000 steps with 4000 atoms Performance: 0.899 ns/day, 26.696 hours/ns, 10.405 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.907 | 95.907 | 95.907 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027866 | 0.027866 | 0.027866 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15326 | 0.15326 | 0.15326 | 0.0 | 0.16 Other | | 0.01788 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168038 ave 168038 max 168038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168038 Ave neighs/atom = 42.0095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.382573940668, Press = 0.307595029910615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -22766.899 -22766.899 -22926.873 -22926.873 309.47913 309.47913 60557.218 60557.218 -2890.6987 -2890.6987 111000 -22762.585 -22762.585 -22926.345 -22926.345 316.8042 316.8042 60547.535 60547.535 -2604.3955 -2604.3955 Loop time of 97.2623 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.017 hours/ns, 10.281 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.061 | 97.061 | 97.061 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027964 | 0.027964 | 0.027964 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15523 | 0.15523 | 0.15523 | 0.0 | 0.16 Other | | 0.01806 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168024 ave 168024 max 168024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168024 Ave neighs/atom = 42.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.401142486924, Press = 0.556378316047655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -22762.585 -22762.585 -22926.345 -22926.345 316.8042 316.8042 60547.535 60547.535 -2604.3955 -2604.3955 112000 -22766.31 -22766.31 -22928.114 -22928.114 313.02115 313.02115 60515.479 60515.479 -1053.738 -1053.738 Loop time of 97.0144 on 1 procs for 1000 steps with 4000 atoms Performance: 0.891 ns/day, 26.948 hours/ns, 10.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.81 | 96.81 | 96.81 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027676 | 0.027676 | 0.027676 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1574 | 0.1574 | 0.1574 | 0.0 | 0.16 Other | | 0.0195 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168018 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.0045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.406417956191, Press = 0.580395472598757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -22766.31 -22766.31 -22928.114 -22928.114 313.02115 313.02115 60515.479 60515.479 -1053.738 -1053.738 113000 -22766.218 -22766.218 -22927.077 -22927.077 311.19323 311.19323 60491.458 60491.458 64.708353 64.708353 Loop time of 94.9494 on 1 procs for 1000 steps with 4000 atoms Performance: 0.910 ns/day, 26.375 hours/ns, 10.532 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.751 | 94.751 | 94.751 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027482 | 0.027482 | 0.027482 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15294 | 0.15294 | 0.15294 | 0.0 | 0.16 Other | | 0.01796 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168028 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.426103538746, Press = 0.617690809022089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -22766.218 -22766.218 -22927.077 -22927.077 311.19323 311.19323 60491.458 60491.458 64.708353 64.708353 114000 -22760.306 -22760.306 -22925.82 -22925.82 320.19733 320.19733 60480.719 60480.719 832.282 832.282 Loop time of 97.1086 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.975 hours/ns, 10.298 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.909 | 96.909 | 96.909 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027831 | 0.027831 | 0.027831 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15413 | 0.15413 | 0.15413 | 0.0 | 0.16 Other | | 0.01803 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168040 ave 168040 max 168040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168040 Ave neighs/atom = 42.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.427456592435, Press = 0.570371920460286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -22760.306 -22760.306 -22925.82 -22925.82 320.19733 320.19733 60480.719 60480.719 832.282 832.282 115000 -22766.552 -22766.552 -22928.815 -22928.815 313.91043 313.91043 60471.511 60471.511 1178.1561 1178.1561 Loop time of 96.2631 on 1 procs for 1000 steps with 4000 atoms Performance: 0.898 ns/day, 26.740 hours/ns, 10.388 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.065 | 96.065 | 96.065 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027488 | 0.027488 | 0.027488 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15276 | 0.15276 | 0.15276 | 0.0 | 0.16 Other | | 0.0178 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168032 ave 168032 max 168032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168032 Ave neighs/atom = 42.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.43562847518, Press = 0.722411667760191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -22766.552 -22766.552 -22928.815 -22928.815 313.91043 313.91043 60471.511 60471.511 1178.1561 1178.1561 116000 -22764.702 -22764.702 -22925.908 -22925.908 311.86355 311.86355 60451.029 60451.029 2406.6328 2406.6328 Loop time of 96.2615 on 1 procs for 1000 steps with 4000 atoms Performance: 0.898 ns/day, 26.739 hours/ns, 10.388 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.062 | 96.062 | 96.062 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027398 | 0.027398 | 0.027398 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15378 | 0.15378 | 0.15378 | 0.0 | 0.16 Other | | 0.01796 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168018 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.0045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.430550915133, Press = 0.898898313045377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -22764.702 -22764.702 -22925.908 -22925.908 311.86355 311.86355 60451.029 60451.029 2406.6328 2406.6328 117000 -22771.169 -22771.169 -22931.511 -22931.511 310.19216 310.19216 60458.665 60458.665 1596.1933 1596.1933 Loop time of 96.3104 on 1 procs for 1000 steps with 4000 atoms Performance: 0.897 ns/day, 26.753 hours/ns, 10.383 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.111 | 96.111 | 96.111 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027846 | 0.027846 | 0.027846 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15375 | 0.15375 | 0.15375 | 0.0 | 0.16 Other | | 0.01798 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168028 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.415506792669, Press = 0.416418798258169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -22771.169 -22771.169 -22931.511 -22931.511 310.19216 310.19216 60458.665 60458.665 1596.1933 1596.1933 118000 -22764.196 -22764.196 -22927.706 -22927.706 316.32255 316.32255 60481.398 60481.398 838.54841 838.54841 Loop time of 97.1973 on 1 procs for 1000 steps with 4000 atoms Performance: 0.889 ns/day, 26.999 hours/ns, 10.288 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.997 | 96.997 | 96.997 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027803 | 0.027803 | 0.027803 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15438 | 0.15438 | 0.15438 | 0.0 | 0.16 Other | | 0.01789 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.405515371758, Press = 0.368870593970349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -22764.196 -22764.196 -22927.706 -22927.706 316.32255 316.32255 60481.398 60481.398 838.54841 838.54841 119000 -22761.348 -22761.348 -22926.603 -22926.603 319.69605 319.69605 60479.138 60479.138 880.24977 880.24977 Loop time of 96.5094 on 1 procs for 1000 steps with 4000 atoms Performance: 0.895 ns/day, 26.808 hours/ns, 10.362 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.308 | 96.308 | 96.308 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027848 | 0.027848 | 0.027848 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15488 | 0.15488 | 0.15488 | 0.0 | 0.16 Other | | 0.01837 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168032 ave 168032 max 168032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168032 Ave neighs/atom = 42.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.402205046889, Press = 0.587109239645915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -22761.348 -22761.348 -22926.603 -22926.603 319.69605 319.69605 60479.138 60479.138 880.24977 880.24977 120000 -22765.807 -22765.807 -22924.73 -22924.73 307.44795 307.44795 60465.23 60465.23 1142.4191 1142.4191 Loop time of 97.6109 on 1 procs for 1000 steps with 4000 atoms Performance: 0.885 ns/day, 27.114 hours/ns, 10.245 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.408 | 97.408 | 97.408 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02767 | 0.02767 | 0.02767 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15475 | 0.15475 | 0.15475 | 0.0 | 0.16 Other | | 0.02034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168032 ave 168032 max 168032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168032 Ave neighs/atom = 42.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.403332549433, Press = 0.578782399794046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -22765.807 -22765.807 -22924.73 -22924.73 307.44795 307.44795 60465.23 60465.23 1142.4191 1142.4191 121000 -22767.726 -22767.726 -22927.098 -22927.098 308.31769 308.31769 60434.92 60434.92 2802.8094 2802.8094 Loop time of 96.9226 on 1 procs for 1000 steps with 4000 atoms Performance: 0.891 ns/day, 26.923 hours/ns, 10.318 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.722 | 96.722 | 96.722 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027849 | 0.027849 | 0.027849 | 0.0 | 0.03 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15454 | 0.15454 | 0.15454 | 0.0 | 0.16 Other | | 0.01815 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.0085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.411350130293, Press = 0.589562005877372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -22767.726 -22767.726 -22927.098 -22927.098 308.31769 308.31769 60434.92 60434.92 2802.8094 2802.8094 122000 -22762.558 -22762.558 -22927.165 -22927.165 318.44446 318.44446 60447.016 60447.016 2492.3696 2492.3696 Loop time of 96.7163 on 1 procs for 1000 steps with 4000 atoms Performance: 0.893 ns/day, 26.866 hours/ns, 10.340 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.516 | 96.516 | 96.516 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027683 | 0.027683 | 0.027683 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15423 | 0.15423 | 0.15423 | 0.0 | 0.16 Other | | 0.01803 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168038 ave 168038 max 168038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168038 Ave neighs/atom = 42.0095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.398092542587, Press = 0.619303394571961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -22762.558 -22762.558 -22927.165 -22927.165 318.44446 318.44446 60447.016 60447.016 2492.3696 2492.3696 123000 -22769.083 -22769.083 -22928.278 -22928.278 307.97274 307.97274 60417.243 60417.243 3507.7759 3507.7759 Loop time of 96.9917 on 1 procs for 1000 steps with 4000 atoms Performance: 0.891 ns/day, 26.942 hours/ns, 10.310 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.791 | 96.791 | 96.791 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028028 | 0.028028 | 0.028028 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15439 | 0.15439 | 0.15439 | 0.0 | 0.16 Other | | 0.01806 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168028 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.382638304554, Press = 0.438118721789386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -22769.083 -22769.083 -22928.278 -22928.278 307.97274 307.97274 60417.243 60417.243 3507.7759 3507.7759 124000 -22765.102 -22765.102 -22928.505 -22928.505 316.11334 316.11334 60452.806 60452.806 2013.68 2013.68 Loop time of 97.2152 on 1 procs for 1000 steps with 4000 atoms Performance: 0.889 ns/day, 27.004 hours/ns, 10.286 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.014 | 97.014 | 97.014 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027965 | 0.027965 | 0.027965 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15529 | 0.15529 | 0.15529 | 0.0 | 0.16 Other | | 0.01807 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168028 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.366930868523, Press = 0.19294304731925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -22765.102 -22765.102 -22928.505 -22928.505 316.11334 316.11334 60452.806 60452.806 2013.68 2013.68 125000 -22771.916 -22771.916 -22929.178 -22929.178 304.233 304.233 60465.471 60465.471 1256.6228 1256.6228 Loop time of 95.9271 on 1 procs for 1000 steps with 4000 atoms Performance: 0.901 ns/day, 26.646 hours/ns, 10.425 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.728 | 95.728 | 95.728 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027773 | 0.027773 | 0.027773 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15346 | 0.15346 | 0.15346 | 0.0 | 0.16 Other | | 0.01795 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168034 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.0085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.360282392924, Press = 0.209578658639318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -22771.916 -22771.916 -22929.178 -22929.178 304.233 304.233 60465.471 60465.471 1256.6228 1256.6228 126000 -22764.85 -22764.85 -22924.334 -22924.334 308.53311 308.53311 60494.243 60494.243 84.258363 84.258363 Loop time of 96.6742 on 1 procs for 1000 steps with 4000 atoms Performance: 0.894 ns/day, 26.854 hours/ns, 10.344 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.475 | 96.475 | 96.475 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027474 | 0.027474 | 0.027474 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15358 | 0.15358 | 0.15358 | 0.0 | 0.16 Other | | 0.01789 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168026 ave 168026 max 168026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168026 Ave neighs/atom = 42.0065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 60494.6372731094 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0