# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.158251941204071*${_u_distance} variable latticeconst_converted equal 3.158251941204071*1 lattice bcc ${latticeconst_converted} lattice bcc 3.15825194120407 Lattice spacing in x,y,z = 3.15825 3.15825 3.15825 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.5825 31.5825 31.5825) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.010407 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Mo__MO_228581001644_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Mo mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31502.1587150471 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31502.1587150471/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31502.1587150471/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31502.1587150471/(1*1*${_u_distance}) variable V0_metal equal 31502.1587150471/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31502.1587150471*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31502.1587150471 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12694.751 -12694.751 -12760.163 -12760.163 253.15 253.15 31502.159 31502.159 2217.9314 2217.9314 1000 -12629.213 -12629.213 -12696.775 -12696.775 261.47123 261.47123 31641.878 31641.878 -254.46269 -254.46269 Loop time of 11.6343 on 1 procs for 1000 steps with 2000 atoms Performance: 7.426 ns/day, 3.232 hours/ns, 85.953 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 | 11.409 | 11.409 | 11.409 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072528 | 0.072528 | 0.072528 | 0.0 | 0.62 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12077 | 0.12077 | 0.12077 | 0.0 | 1.04 Other | | 0.03177 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12629.213 -12629.213 -12696.775 -12696.775 261.47123 261.47123 31641.878 31641.878 -254.46269 -254.46269 2000 -12627.584 -12627.584 -12692.945 -12692.945 252.95405 252.95405 31674.281 31674.281 -2383.8032 -2383.8032 Loop time of 11.4474 on 1 procs for 1000 steps with 2000 atoms Performance: 7.548 ns/day, 3.180 hours/ns, 87.356 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.142 | 11.142 | 11.142 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052432 | 0.052432 | 0.052432 | 0.0 | 0.46 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.22121 | 0.22121 | 0.22121 | 0.0 | 1.93 Other | | 0.03183 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335422 ave 335422 max 335422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335422 Ave neighs/atom = 167.711 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12627.584 -12627.584 -12692.945 -12692.945 252.95405 252.95405 31674.281 31674.281 -2383.8032 -2383.8032 3000 -12631.204 -12631.204 -12695.098 -12695.098 247.27634 247.27634 31626.552 31626.552 988.65503 988.65503 Loop time of 12.547 on 1 procs for 1000 steps with 2000 atoms Performance: 6.886 ns/day, 3.485 hours/ns, 79.700 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.241 | 12.241 | 12.241 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092287 | 0.092287 | 0.092287 | 0.0 | 0.74 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.20183 | 0.20183 | 0.20183 | 0.0 | 1.61 Other | | 0.01172 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335170 ave 335170 max 335170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335170 Ave neighs/atom = 167.585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12631.204 -12631.204 -12695.098 -12695.098 247.27634 247.27634 31626.552 31626.552 988.65503 988.65503 4000 -12626.507 -12626.507 -12693.075 -12693.075 257.62876 257.62876 31637.299 31637.299 558.60863 558.60863 Loop time of 12.1496 on 1 procs for 1000 steps with 2000 atoms Performance: 7.111 ns/day, 3.375 hours/ns, 82.307 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.985 | 11.985 | 11.985 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052358 | 0.052358 | 0.052358 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1008 | 0.1008 | 0.1008 | 0.0 | 0.83 Other | | 0.01162 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335722 ave 335722 max 335722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335722 Ave neighs/atom = 167.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12626.507 -12626.507 -12693.075 -12693.075 257.62876 257.62876 31637.299 31637.299 558.60863 558.60863 5000 -12630.717 -12630.717 -12695.759 -12695.759 251.7204 251.7204 31637.822 31637.822 338.18002 338.18002 Loop time of 11.6652 on 1 procs for 1000 steps with 2000 atoms Performance: 7.407 ns/day, 3.240 hours/ns, 85.725 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.359 | 11.359 | 11.359 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072461 | 0.072461 | 0.072461 | 0.0 | 0.62 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22213 | 0.22213 | 0.22213 | 0.0 | 1.90 Other | | 0.01176 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335568 ave 335568 max 335568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335568 Ave neighs/atom = 167.784 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 248.409559179573, Press = 3.67001723524382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12630.717 -12630.717 -12695.759 -12695.759 251.7204 251.7204 31637.822 31637.822 338.18002 338.18002 6000 -12629.107 -12629.107 -12694.544 -12694.544 253.24573 253.24573 31595.064 31595.064 3858.4336 3858.4336 Loop time of 12.3198 on 1 procs for 1000 steps with 2000 atoms Performance: 7.013 ns/day, 3.422 hours/ns, 81.170 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.87 | 11.87 | 11.87 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15286 | 0.15286 | 0.15286 | 0.0 | 1.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.28534 | 0.28534 | 0.28534 | 0.0 | 2.32 Other | | 0.01182 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335118 ave 335118 max 335118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335118 Ave neighs/atom = 167.559 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.980117942362, Press = -20.7334457701455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12629.107 -12629.107 -12694.544 -12694.544 253.24573 253.24573 31595.064 31595.064 3858.4336 3858.4336 7000 -12626.324 -12626.324 -12692.462 -12692.462 255.96043 255.96043 31637.905 31637.905 726.76868 726.76868 Loop time of 12.6198 on 1 procs for 1000 steps with 2000 atoms Performance: 6.846 ns/day, 3.506 hours/ns, 79.240 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.389 | 12.389 | 12.389 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053332 | 0.053332 | 0.053332 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16523 | 0.16523 | 0.16523 | 0.0 | 1.31 Other | | 0.01193 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335768 ave 335768 max 335768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335768 Ave neighs/atom = 167.884 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.867679585133, Press = -38.0413874034602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12626.324 -12626.324 -12692.462 -12692.462 255.96043 255.96043 31637.905 31637.905 726.76868 726.76868 8000 -12629.405 -12629.405 -12694.902 -12694.902 253.48205 253.48205 31648.04 31648.04 -799.19615 -799.19615 Loop time of 13.5793 on 1 procs for 1000 steps with 2000 atoms Performance: 6.363 ns/day, 3.772 hours/ns, 73.641 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.259 | 13.259 | 13.259 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082887 | 0.082887 | 0.082887 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22516 | 0.22516 | 0.22516 | 0.0 | 1.66 Other | | 0.01188 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335214 ave 335214 max 335214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335214 Ave neighs/atom = 167.607 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.6849228173, Press = -15.2754187301144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12629.405 -12629.405 -12694.902 -12694.902 253.48205 253.48205 31648.04 31648.04 -799.19615 -799.19615 9000 -12628.12 -12628.12 -12694.716 -12694.716 257.73126 257.73126 31654.252 31654.252 -1045.0314 -1045.0314 Loop time of 14.5032 on 1 procs for 1000 steps with 2000 atoms Performance: 5.957 ns/day, 4.029 hours/ns, 68.950 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.174 | 14.174 | 14.174 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052621 | 0.052621 | 0.052621 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22481 | 0.22481 | 0.22481 | 0.0 | 1.55 Other | | 0.05173 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335598 ave 335598 max 335598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335598 Ave neighs/atom = 167.799 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.492329407653, Press = -8.14480593848815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12628.12 -12628.12 -12694.716 -12694.716 257.73126 257.73126 31654.252 31654.252 -1045.0314 -1045.0314 10000 -12626.785 -12626.785 -12694.182 -12694.182 260.83516 260.83516 31665.382 31665.382 -1657.8157 -1657.8157 Loop time of 14.2712 on 1 procs for 1000 steps with 2000 atoms Performance: 6.054 ns/day, 3.964 hours/ns, 70.071 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.762 | 13.762 | 13.762 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07268 | 0.07268 | 0.07268 | 0.0 | 0.51 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.40463 | 0.40463 | 0.40463 | 0.0 | 2.84 Other | | 0.03191 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335336 ave 335336 max 335336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335336 Ave neighs/atom = 167.668 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.327933203482, Press = -1.77993901459992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12626.785 -12626.785 -12694.182 -12694.182 260.83516 260.83516 31665.382 31665.382 -1657.8157 -1657.8157 11000 -12631.134 -12631.134 -12696.305 -12696.305 252.21709 252.21709 31625.279 31625.279 899.53983 899.53983 Loop time of 14.1877 on 1 procs for 1000 steps with 2000 atoms Performance: 6.090 ns/day, 3.941 hours/ns, 70.484 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.773 | 13.773 | 13.773 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11356 | 0.11356 | 0.11356 | 0.0 | 0.80 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24889 | 0.24889 | 0.24889 | 0.0 | 1.75 Other | | 0.05194 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334624 ave 334624 max 334624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334624 Ave neighs/atom = 167.312 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.286491692661, Press = 2.59704082568838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12631.134 -12631.134 -12696.305 -12696.305 252.21709 252.21709 31625.279 31625.279 899.53983 899.53983 12000 -12627.031 -12627.031 -12693.248 -12693.248 256.26578 256.26578 31619.603 31619.603 2247.4206 2247.4206 Loop time of 14.0903 on 1 procs for 1000 steps with 2000 atoms Performance: 6.132 ns/day, 3.914 hours/ns, 70.971 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.724 | 13.724 | 13.724 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13309 | 0.13309 | 0.13309 | 0.0 | 0.94 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18098 | 0.18098 | 0.18098 | 0.0 | 1.28 Other | | 0.05184 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335816 ave 335816 max 335816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335816 Ave neighs/atom = 167.908 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.316303477866, Press = -4.9633959154951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12627.031 -12627.031 -12693.248 -12693.248 256.26578 256.26578 31619.603 31619.603 2247.4206 2247.4206 13000 -12627.699 -12627.699 -12693.907 -12693.907 256.22889 256.22889 31651.631 31651.631 -1133.9907 -1133.9907 Loop time of 14.4307 on 1 procs for 1000 steps with 2000 atoms Performance: 5.987 ns/day, 4.009 hours/ns, 69.297 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.021 | 14.021 | 14.021 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073205 | 0.073205 | 0.073205 | 0.0 | 0.51 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.30487 | 0.30487 | 0.30487 | 0.0 | 2.11 Other | | 0.03204 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335230 ave 335230 max 335230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335230 Ave neighs/atom = 167.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.245698888378, Press = -6.88710818108358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12627.699 -12627.699 -12693.907 -12693.907 256.22889 256.22889 31651.631 31651.631 -1133.9907 -1133.9907 14000 -12628.111 -12628.111 -12692.774 -12692.774 250.2522 250.2522 31683.487 31683.487 -3310.905 -3310.905 Loop time of 14.1808 on 1 procs for 1000 steps with 2000 atoms Performance: 6.093 ns/day, 3.939 hours/ns, 70.518 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.846 | 13.846 | 13.846 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093034 | 0.093034 | 0.093034 | 0.0 | 0.66 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.22952 | 0.22952 | 0.22952 | 0.0 | 1.62 Other | | 0.0119 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335828 ave 335828 max 335828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335828 Ave neighs/atom = 167.914 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.483435148043, Press = -3.43330863891064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12628.111 -12628.111 -12692.774 -12692.774 250.2522 250.2522 31683.487 31683.487 -3310.905 -3310.905 15000 -12627.516 -12627.516 -12692.85 -12692.85 252.85184 252.85184 31655.472 31655.472 -740.66169 -740.66169 Loop time of 14.6106 on 1 procs for 1000 steps with 2000 atoms Performance: 5.913 ns/day, 4.059 hours/ns, 68.443 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.361 | 14.361 | 14.361 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072734 | 0.072734 | 0.072734 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14471 | 0.14471 | 0.14471 | 0.0 | 0.99 Other | | 0.032 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335042 ave 335042 max 335042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335042 Ave neighs/atom = 167.521 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.473791452377, Press = 4.73369633538691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12627.516 -12627.516 -12692.85 -12692.85 252.85184 252.85184 31655.472 31655.472 -740.66169 -740.66169 16000 -12629.255 -12629.255 -12694.765 -12694.765 253.53106 253.53106 31615.902 31615.902 2076.9338 2076.9338 Loop time of 14.6122 on 1 procs for 1000 steps with 2000 atoms Performance: 5.913 ns/day, 4.059 hours/ns, 68.436 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.324 | 14.324 | 14.324 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052516 | 0.052516 | 0.052516 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22441 | 0.22441 | 0.22441 | 0.0 | 1.54 Other | | 0.01168 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334950 ave 334950 max 334950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334950 Ave neighs/atom = 167.475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.633096413156, Press = -0.473257865811175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12629.255 -12629.255 -12694.765 -12694.765 253.53106 253.53106 31615.902 31615.902 2076.9338 2076.9338 17000 -12626.741 -12626.741 -12692.093 -12692.093 252.91961 252.91961 31649.652 31649.652 8.3930874 8.3930874 Loop time of 13.912 on 1 procs for 1000 steps with 2000 atoms Performance: 6.210 ns/day, 3.864 hours/ns, 71.880 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.443 | 13.443 | 13.443 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15277 | 0.15277 | 0.15277 | 0.0 | 1.10 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.30414 | 0.30414 | 0.30414 | 0.0 | 2.19 Other | | 0.01191 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335692 ave 335692 max 335692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335692 Ave neighs/atom = 167.846 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.626563007806, Press = -1.99214402913848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12626.741 -12626.741 -12692.093 -12692.093 252.91961 252.91961 31649.652 31649.652 8.3930874 8.3930874 18000 -12631.164 -12631.164 -12695.809 -12695.809 250.18513 250.18513 31635.496 31635.496 -6.2405558 -6.2405558 Loop time of 12.8238 on 1 procs for 1000 steps with 2000 atoms Performance: 6.737 ns/day, 3.562 hours/ns, 77.980 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.435 | 12.435 | 12.435 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13295 | 0.13295 | 0.13295 | 0.0 | 1.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2442 | 0.2442 | 0.2442 | 0.0 | 1.90 Other | | 0.01192 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334810 ave 334810 max 334810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334810 Ave neighs/atom = 167.405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.800484701441, Press = -2.29495607056267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12631.164 -12631.164 -12695.809 -12695.809 250.18513 250.18513 31635.496 31635.496 -6.2405558 -6.2405558 19000 -12628.458 -12628.458 -12694.359 -12694.359 255.04232 255.04232 31645.579 31645.579 -56.572669 -56.572669 Loop time of 13.8565 on 1 procs for 1000 steps with 2000 atoms Performance: 6.235 ns/day, 3.849 hours/ns, 72.168 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.489 | 13.489 | 13.489 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11233 | 0.11233 | 0.11233 | 0.0 | 0.81 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2436 | 0.2436 | 0.2436 | 0.0 | 1.76 Other | | 0.01175 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335780 ave 335780 max 335780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335780 Ave neighs/atom = 167.89 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.643356181599, Press = -2.95066513380594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12628.458 -12628.458 -12694.359 -12694.359 255.04232 255.04232 31645.579 31645.579 -56.572669 -56.572669 20000 -12631.846 -12631.846 -12695.167 -12695.167 245.05728 245.05728 31663.757 31663.757 -1898.2441 -1898.2441 Loop time of 14.4444 on 1 procs for 1000 steps with 2000 atoms Performance: 5.982 ns/day, 4.012 hours/ns, 69.231 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.039 | 14.039 | 14.039 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092851 | 0.092851 | 0.092851 | 0.0 | 0.64 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.28095 | 0.28095 | 0.28095 | 0.0 | 1.95 Other | | 0.03188 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335098 ave 335098 max 335098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335098 Ave neighs/atom = 167.549 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.502378705232, Press = -2.41314594374778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12631.846 -12631.846 -12695.167 -12695.167 245.05728 245.05728 31663.757 31663.757 -1898.2441 -1898.2441 21000 -12628.168 -12628.168 -12693.88 -12693.88 254.3115 254.3115 31661.104 31661.104 -1994.2338 -1994.2338 Loop time of 13.5571 on 1 procs for 1000 steps with 2000 atoms Performance: 6.373 ns/day, 3.766 hours/ns, 73.762 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.169 | 13.169 | 13.169 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092466 | 0.092466 | 0.092466 | 0.0 | 0.68 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26341 | 0.26341 | 0.26341 | 0.0 | 1.94 Other | | 0.03176 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334976 ave 334976 max 334976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334976 Ave neighs/atom = 167.488 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.42080645971, Press = -0.344209246468716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12628.168 -12628.168 -12693.88 -12693.88 254.3115 254.3115 31661.104 31661.104 -1994.2338 -1994.2338 22000 -12630.624 -12630.624 -12696.92 -12696.92 256.57255 256.57255 31633.676 31633.676 603.34243 603.34243 Loop time of 12.6174 on 1 procs for 1000 steps with 2000 atoms Performance: 6.848 ns/day, 3.505 hours/ns, 79.256 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.33 | 12.33 | 12.33 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072247 | 0.072247 | 0.072247 | 0.0 | 0.57 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.18345 | 0.18345 | 0.18345 | 0.0 | 1.45 Other | | 0.03163 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335842 ave 335842 max 335842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335842 Ave neighs/atom = 167.921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.329581493387, Press = 1.72001651279277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12630.624 -12630.624 -12696.92 -12696.92 256.57255 256.57255 31633.676 31633.676 603.34243 603.34243 23000 -12629.874 -12629.874 -12693.836 -12693.836 247.5366 247.5366 31610.87 31610.87 2975.3747 2975.3747 Loop time of 12.9837 on 1 procs for 1000 steps with 2000 atoms Performance: 6.654 ns/day, 3.607 hours/ns, 77.020 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.715 | 12.715 | 12.715 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072712 | 0.072712 | 0.072712 | 0.0 | 0.56 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16413 | 0.16413 | 0.16413 | 0.0 | 1.26 Other | | 0.03179 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334968 ave 334968 max 334968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334968 Ave neighs/atom = 167.484 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.377036999825, Press = -0.47891524122368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12629.874 -12629.874 -12693.836 -12693.836 247.5366 247.5366 31610.87 31610.87 2975.3747 2975.3747 24000 -12626.907 -12626.907 -12691.782 -12691.782 251.07365 251.07365 31638.102 31638.102 462.59756 462.59756 Loop time of 13.0577 on 1 procs for 1000 steps with 2000 atoms Performance: 6.617 ns/day, 3.627 hours/ns, 76.583 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.771 | 12.771 | 12.771 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052303 | 0.052303 | 0.052303 | 0.0 | 0.40 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1931 | 0.1931 | 0.1931 | 0.0 | 1.48 Other | | 0.04161 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335080 ave 335080 max 335080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335080 Ave neighs/atom = 167.54 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.444887966461, Press = -3.08931897037515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12626.907 -12626.907 -12691.782 -12691.782 251.07365 251.07365 31638.102 31638.102 462.59756 462.59756 25000 -12629.429 -12629.429 -12694.088 -12694.088 250.23587 250.23587 31656.771 31656.771 -1126.201 -1126.201 Loop time of 11.897 on 1 procs for 1000 steps with 2000 atoms Performance: 7.262 ns/day, 3.305 hours/ns, 84.054 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.675 | 11.675 | 11.675 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032408 | 0.032408 | 0.032408 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17786 | 0.17786 | 0.17786 | 0.0 | 1.49 Other | | 0.01173 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335730 ave 335730 max 335730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335730 Ave neighs/atom = 167.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.53894070871, Press = -1.95913125521856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12629.429 -12629.429 -12694.088 -12694.088 250.23587 250.23587 31656.771 31656.771 -1126.201 -1126.201 26000 -12627.932 -12627.932 -12692.7 -12692.7 250.66157 250.66157 31673.227 31673.227 -2627.7701 -2627.7701 Loop time of 12.0385 on 1 procs for 1000 steps with 2000 atoms Performance: 7.177 ns/day, 3.344 hours/ns, 83.067 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.614 | 11.614 | 11.614 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11237 | 0.11237 | 0.11237 | 0.0 | 0.93 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2636 | 0.2636 | 0.2636 | 0.0 | 2.19 Other | | 0.04854 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335046 ave 335046 max 335046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335046 Ave neighs/atom = 167.523 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.575811706852, Press = -1.21545605821166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12627.932 -12627.932 -12692.7 -12692.7 250.66157 250.66157 31673.227 31673.227 -2627.7701 -2627.7701 27000 -12629.141 -12629.141 -12695.147 -12695.147 255.45126 255.45126 31637.352 31637.352 249.80717 249.80717 Loop time of 11.1274 on 1 procs for 1000 steps with 2000 atoms Performance: 7.765 ns/day, 3.091 hours/ns, 89.868 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.649 | 10.649 | 10.649 | 0.0 | 95.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13193 | 0.13193 | 0.13193 | 0.0 | 1.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.33449 | 0.33449 | 0.33449 | 0.0 | 3.01 Other | | 0.01171 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335440 ave 335440 max 335440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335440 Ave neighs/atom = 167.72 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.593326156497, Press = 3.28960154033565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12629.141 -12629.141 -12695.147 -12695.147 255.45126 255.45126 31637.352 31637.352 249.80717 249.80717 28000 -12628.821 -12628.821 -12695.287 -12695.287 257.2316 257.2316 31614.773 31614.773 2076.9759 2076.9759 Loop time of 11.1886 on 1 procs for 1000 steps with 2000 atoms Performance: 7.722 ns/day, 3.108 hours/ns, 89.377 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.942 | 10.942 | 10.942 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092092 | 0.092092 | 0.092092 | 0.0 | 0.82 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12308 | 0.12308 | 0.12308 | 0.0 | 1.10 Other | | 0.03165 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335534 ave 335534 max 335534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335534 Ave neighs/atom = 167.767 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.630380969364, Press = -0.162046201078911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -12628.821 -12628.821 -12695.287 -12695.287 257.2316 257.2316 31614.773 31614.773 2076.9759 2076.9759 29000 -12626.428 -12626.428 -12691.724 -12691.724 252.70217 252.70217 31635.379 31635.379 981.92522 981.92522 Loop time of 11.3435 on 1 procs for 1000 steps with 2000 atoms Performance: 7.617 ns/day, 3.151 hours/ns, 88.157 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.996 | 10.996 | 10.996 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092476 | 0.092476 | 0.092476 | 0.0 | 0.82 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24331 | 0.24331 | 0.24331 | 0.0 | 2.14 Other | | 0.01166 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335772 ave 335772 max 335772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335772 Ave neighs/atom = 167.886 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.611840410262, Press = -1.21324415826467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -12626.428 -12626.428 -12691.724 -12691.724 252.70217 252.70217 31635.379 31635.379 981.92522 981.92522 30000 -12629.058 -12629.058 -12694.095 -12694.095 251.70016 251.70016 31642.849 31642.849 -346.88394 -346.88394 Loop time of 10.7277 on 1 procs for 1000 steps with 2000 atoms Performance: 8.054 ns/day, 2.980 hours/ns, 93.217 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.431 | 10.431 | 10.431 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052211 | 0.052211 | 0.052211 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18445 | 0.18445 | 0.18445 | 0.0 | 1.72 Other | | 0.05958 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335264 ave 335264 max 335264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335264 Ave neighs/atom = 167.632 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.683336222951, Press = -1.78445333884388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -12629.058 -12629.058 -12694.095 -12694.095 251.70016 251.70016 31642.849 31642.849 -346.88394 -346.88394 31000 -12626.47 -12626.47 -12693.336 -12693.336 258.7777 258.7777 31671.316 31671.316 -2491.1197 -2491.1197 Loop time of 11.224 on 1 procs for 1000 steps with 2000 atoms Performance: 7.698 ns/day, 3.118 hours/ns, 89.095 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.017 | 11.017 | 11.017 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052213 | 0.052213 | 0.052213 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14328 | 0.14328 | 0.14328 | 0.0 | 1.28 Other | | 0.01159 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335652 ave 335652 max 335652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335652 Ave neighs/atom = 167.826 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.681041567944, Press = -0.748140395790478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -12626.47 -12626.47 -12693.336 -12693.336 258.7777 258.7777 31671.316 31671.316 -2491.1197 -2491.1197 32000 -12631.07 -12631.07 -12696.203 -12696.203 252.07254 252.07254 31649.033 31649.033 -1393.304 -1393.304 Loop time of 11.1809 on 1 procs for 1000 steps with 2000 atoms Performance: 7.727 ns/day, 3.106 hours/ns, 89.439 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.83 | 10.83 | 10.83 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13226 | 0.13226 | 0.13226 | 0.0 | 1.18 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18657 | 0.18657 | 0.18657 | 0.0 | 1.67 Other | | 0.03167 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335528 ave 335528 max 335528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335528 Ave neighs/atom = 167.764 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.717169349723, Press = 1.52599903827196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -12631.07 -12631.07 -12696.203 -12696.203 252.07254 252.07254 31649.033 31649.033 -1393.304 -1393.304 33000 -12629.864 -12629.864 -12694.187 -12694.187 248.9365 248.9365 31618.067 31618.067 1918.3891 1918.3891 Loop time of 10.6727 on 1 procs for 1000 steps with 2000 atoms Performance: 8.095 ns/day, 2.965 hours/ns, 93.697 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.427 | 10.427 | 10.427 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03239 | 0.03239 | 0.03239 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18396 | 0.18396 | 0.18396 | 0.0 | 1.72 Other | | 0.02948 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335926 ave 335926 max 335926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335926 Ave neighs/atom = 167.963 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.668942865679, Press = 1.06705609686506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -12629.864 -12629.864 -12694.187 -12694.187 248.9365 248.9365 31618.067 31618.067 1918.3891 1918.3891 34000 -12627.692 -12627.692 -12694.158 -12694.158 257.22916 257.22916 31617.949 31617.949 2013.4887 2013.4887 Loop time of 11.0941 on 1 procs for 1000 steps with 2000 atoms Performance: 7.788 ns/day, 3.082 hours/ns, 90.138 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.767 | 10.767 | 10.767 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072139 | 0.072139 | 0.072139 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20348 | 0.20348 | 0.20348 | 0.0 | 1.83 Other | | 0.05171 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335650 ave 335650 max 335650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335650 Ave neighs/atom = 167.825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.569843026075, Press = -0.19696444181819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -12627.692 -12627.692 -12694.158 -12694.158 257.22916 257.22916 31617.949 31617.949 2013.4887 2013.4887 35000 -12629.686 -12629.686 -12695.48 -12695.48 254.62995 254.62995 31626.816 31626.816 824.27163 824.27163 Loop time of 10.6857 on 1 procs for 1000 steps with 2000 atoms Performance: 8.086 ns/day, 2.968 hours/ns, 93.583 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.448 | 10.448 | 10.448 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12208 | 0.12208 | 0.12208 | 0.0 | 1.14 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10353 | 0.10353 | 0.10353 | 0.0 | 0.97 Other | | 0.0117 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335814 ave 335814 max 335814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335814 Ave neighs/atom = 167.907 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.576424336602, Press = -1.06756973417765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -12629.686 -12629.686 -12695.48 -12695.48 254.62995 254.62995 31626.816 31626.816 824.27163 824.27163 36000 -12626.022 -12626.022 -12693.058 -12693.058 259.43756 259.43756 31653.958 31653.958 -846.48065 -846.48065 Loop time of 11.6585 on 1 procs for 1000 steps with 2000 atoms Performance: 7.411 ns/day, 3.238 hours/ns, 85.774 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.351 | 11.351 | 11.351 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092258 | 0.092258 | 0.092258 | 0.0 | 0.79 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18384 | 0.18384 | 0.18384 | 0.0 | 1.58 Other | | 0.03177 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335792 ave 335792 max 335792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335792 Ave neighs/atom = 167.896 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.616981701865, Press = -1.68072447906593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -12626.022 -12626.022 -12693.058 -12693.058 259.43756 259.43756 31653.958 31653.958 -846.48065 -846.48065 37000 -12629.886 -12629.886 -12694.648 -12694.648 250.63579 250.63579 31673.461 31673.461 -3232.2547 -3232.2547 Loop time of 10.6522 on 1 procs for 1000 steps with 2000 atoms Performance: 8.111 ns/day, 2.959 hours/ns, 93.878 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.424 | 10.424 | 10.424 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032139 | 0.032139 | 0.032139 | 0.0 | 0.30 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18386 | 0.18386 | 0.18386 | 0.0 | 1.73 Other | | 0.0118 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335418 ave 335418 max 335418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335418 Ave neighs/atom = 167.709 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.694542910747, Press = -0.126131956496284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -12629.886 -12629.886 -12694.648 -12694.648 250.63579 250.63579 31673.461 31673.461 -3232.2547 -3232.2547 38000 -12626.438 -12626.438 -12694.076 -12694.076 261.76441 261.76441 31631.761 31631.761 829.38473 829.38473 Loop time of 11.5148 on 1 procs for 1000 steps with 2000 atoms Performance: 7.503 ns/day, 3.199 hours/ns, 86.845 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.172 | 11.172 | 11.172 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052224 | 0.052224 | 0.052224 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21931 | 0.21931 | 0.21931 | 0.0 | 1.90 Other | | 0.07168 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335850 ave 335850 max 335850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335850 Ave neighs/atom = 167.925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.690867401734, Press = 0.465218632975882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -12626.438 -12626.438 -12694.076 -12694.076 261.76441 261.76441 31631.761 31631.761 829.38473 829.38473 39000 -12629.514 -12629.514 -12695.899 -12695.899 256.91804 256.91804 31618.95 31618.95 1487.5679 1487.5679 Loop time of 11.1869 on 1 procs for 1000 steps with 2000 atoms Performance: 7.723 ns/day, 3.107 hours/ns, 89.390 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.849 | 10.849 | 10.849 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052165 | 0.052165 | 0.052165 | 0.0 | 0.47 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.23416 | 0.23416 | 0.23416 | 0.0 | 2.09 Other | | 0.05174 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335664 ave 335664 max 335664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335664 Ave neighs/atom = 167.832 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.718540130458, Press = -1.25436580374674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -12629.514 -12629.514 -12695.899 -12695.899 256.91804 256.91804 31618.95 31618.95 1487.5679 1487.5679 40000 -12624.716 -12624.716 -12692.019 -12692.019 260.47019 260.47019 31678.106 31678.106 -2946.9111 -2946.9111 Loop time of 10.5539 on 1 procs for 1000 steps with 2000 atoms Performance: 8.187 ns/day, 2.932 hours/ns, 94.751 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.366 | 10.366 | 10.366 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052227 | 0.052227 | 0.052227 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12358 | 0.12358 | 0.12358 | 0.0 | 1.17 Other | | 0.01178 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335854 ave 335854 max 335854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335854 Ave neighs/atom = 167.927 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.763542729904, Press = -1.39272067951031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -12624.716 -12624.716 -12692.019 -12692.019 260.47019 260.47019 31678.106 31678.106 -2946.9111 -2946.9111 41000 -12629.404 -12629.404 -12695.311 -12695.311 255.06507 255.06507 31672.67 31672.67 -3047.5891 -3047.5891 Loop time of 11.0442 on 1 procs for 1000 steps with 2000 atoms Performance: 7.823 ns/day, 3.068 hours/ns, 90.545 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.796 | 10.796 | 10.796 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072406 | 0.072406 | 0.072406 | 0.0 | 0.66 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16373 | 0.16373 | 0.16373 | 0.0 | 1.48 Other | | 0.01183 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335526 ave 335526 max 335526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335526 Ave neighs/atom = 167.763 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.770169421281, Press = 0.393158035180604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -12629.404 -12629.404 -12695.311 -12695.311 255.06507 255.06507 31672.67 31672.67 -3047.5891 -3047.5891 42000 -12631.478 -12631.478 -12696.001 -12696.001 249.71024 249.71024 31633.221 31633.221 354.08172 354.08172 Loop time of 11.601 on 1 procs for 1000 steps with 2000 atoms Performance: 7.448 ns/day, 3.223 hours/ns, 86.199 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.233 | 11.233 | 11.233 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092346 | 0.092346 | 0.092346 | 0.0 | 0.80 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24419 | 0.24419 | 0.24419 | 0.0 | 2.10 Other | | 0.0316 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335772 ave 335772 max 335772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335772 Ave neighs/atom = 167.886 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.761158453474, Press = 0.236966627575385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -12631.478 -12631.478 -12696.001 -12696.001 249.71024 249.71024 31633.221 31633.221 354.08172 354.08172 43000 -12630.076 -12630.076 -12694.819 -12694.819 250.56089 250.56089 31627.909 31627.909 1281.899 1281.899 Loop time of 11.6878 on 1 procs for 1000 steps with 2000 atoms Performance: 7.392 ns/day, 3.247 hours/ns, 85.559 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.3 | 11.3 | 11.3 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11254 | 0.11254 | 0.11254 | 0.0 | 0.96 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22331 | 0.22331 | 0.22331 | 0.0 | 1.91 Other | | 0.05172 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335764 ave 335764 max 335764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335764 Ave neighs/atom = 167.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.749919006264, Press = -0.254116859322605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -12630.076 -12630.076 -12694.819 -12694.819 250.56089 250.56089 31627.909 31627.909 1281.899 1281.899 44000 -12629.845 -12629.845 -12696.197 -12696.197 256.7858 256.7858 31637.934 31637.934 53.766037 53.766037 Loop time of 11.2704 on 1 procs for 1000 steps with 2000 atoms Performance: 7.666 ns/day, 3.131 hours/ns, 88.728 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.023 | 11.023 | 11.023 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052233 | 0.052233 | 0.052233 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18337 | 0.18337 | 0.18337 | 0.0 | 1.63 Other | | 0.01164 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335448 ave 335448 max 335448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335448 Ave neighs/atom = 167.724 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.737637315331, Press = -0.809554684363088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -12629.845 -12629.845 -12696.197 -12696.197 256.7858 256.7858 31637.934 31637.934 53.766037 53.766037 45000 -12626.983 -12626.983 -12694.002 -12694.002 259.37306 259.37306 31658.362 31658.362 -1202.3782 -1202.3782 Loop time of 11.0265 on 1 procs for 1000 steps with 2000 atoms Performance: 7.836 ns/day, 3.063 hours/ns, 90.691 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.63 | 10.63 | 10.63 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16226 | 0.16226 | 0.16226 | 0.0 | 1.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22309 | 0.22309 | 0.22309 | 0.0 | 2.02 Other | | 0.01162 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335682 ave 335682 max 335682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335682 Ave neighs/atom = 167.841 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.705338390431, Press = -0.521794355070022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -12626.983 -12626.983 -12694.002 -12694.002 259.37306 259.37306 31658.362 31658.362 -1202.3782 -1202.3782 46000 -12629.734 -12629.734 -12696.091 -12696.091 256.80813 256.80813 31630.516 31630.516 419.82414 419.82414 Loop time of 10.6927 on 1 procs for 1000 steps with 2000 atoms Performance: 8.080 ns/day, 2.970 hours/ns, 93.522 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.452 | 10.452 | 10.452 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032747 | 0.032747 | 0.032747 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1964 | 0.1964 | 0.1964 | 0.0 | 1.84 Other | | 0.01177 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335276 ave 335276 max 335276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335276 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.727450293232, Press = 0.40284713866421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -12629.734 -12629.734 -12696.091 -12696.091 256.80813 256.80813 31630.516 31630.516 419.82414 419.82414 47000 -12628.075 -12628.075 -12692.348 -12692.348 248.74129 248.74129 31601.496 31601.496 3741.1669 3741.1669 Loop time of 11.137 on 1 procs for 1000 steps with 2000 atoms Performance: 7.758 ns/day, 3.094 hours/ns, 89.791 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.809 | 10.809 | 10.809 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11232 | 0.11232 | 0.11232 | 0.0 | 1.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20361 | 0.20361 | 0.20361 | 0.0 | 1.83 Other | | 0.01165 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335906 ave 335906 max 335906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335906 Ave neighs/atom = 167.953 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.723860431021, Press = -0.244469634607555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -12628.075 -12628.075 -12692.348 -12692.348 248.74129 248.74129 31601.496 31601.496 3741.1669 3741.1669 48000 -12629.663 -12629.663 -12693.832 -12693.832 248.33707 248.33707 31637.217 31637.217 374.11157 374.11157 Loop time of 11.2085 on 1 procs for 1000 steps with 2000 atoms Performance: 7.708 ns/day, 3.113 hours/ns, 89.218 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.821 | 10.821 | 10.821 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11209 | 0.11209 | 0.11209 | 0.0 | 1.00 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.24374 | 0.24374 | 0.24374 | 0.0 | 2.17 Other | | 0.03158 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335540 ave 335540 max 335540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335540 Ave neighs/atom = 167.77 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.724112646765, Press = -1.62267035598551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -12629.663 -12629.663 -12693.832 -12693.832 248.33707 248.33707 31637.217 31637.217 374.11157 374.11157 49000 -12628.629 -12628.629 -12694.485 -12694.485 254.87068 254.87068 31653.705 31653.705 -1496.6924 -1496.6924 Loop time of 11.5465 on 1 procs for 1000 steps with 2000 atoms Performance: 7.483 ns/day, 3.207 hours/ns, 86.606 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.22 | 11.22 | 11.22 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071963 | 0.071963 | 0.071963 | 0.0 | 0.62 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.24327 | 0.24327 | 0.24327 | 0.0 | 2.11 Other | | 0.01154 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335514 ave 335514 max 335514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335514 Ave neighs/atom = 167.757 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.720985558714, Press = -0.835835339426924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -12628.629 -12628.629 -12694.485 -12694.485 254.87068 254.87068 31653.705 31653.705 -1496.6924 -1496.6924 50000 -12626.872 -12626.872 -12693.564 -12693.564 258.10179 258.10179 31655.831 31655.831 -1203.9454 -1203.9454 Loop time of 11.5133 on 1 procs for 1000 steps with 2000 atoms Performance: 7.504 ns/day, 3.198 hours/ns, 86.856 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.225 | 11.225 | 11.225 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052186 | 0.052186 | 0.052186 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20425 | 0.20425 | 0.20425 | 0.0 | 1.77 Other | | 0.03185 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335882 ave 335882 max 335882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335882 Ave neighs/atom = 167.941 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.714702730937, Press = -0.38067509061707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -12626.872 -12626.872 -12693.564 -12693.564 258.10179 258.10179 31655.831 31655.831 -1203.9454 -1203.9454 51000 -12629.384 -12629.384 -12695.535 -12695.535 256.01078 256.01078 31663.49 31663.49 -2328.5498 -2328.5498 Loop time of 11.6071 on 1 procs for 1000 steps with 2000 atoms Performance: 7.444 ns/day, 3.224 hours/ns, 86.154 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.319 | 11.319 | 11.319 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092394 | 0.092394 | 0.092394 | 0.0 | 0.80 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18405 | 0.18405 | 0.18405 | 0.0 | 1.59 Other | | 0.0116 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335588 ave 335588 max 335588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335588 Ave neighs/atom = 167.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.764310248718, Press = 0.308308609530454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -12629.384 -12629.384 -12695.535 -12695.535 256.01078 256.01078 31663.49 31663.49 -2328.5498 -2328.5498 52000 -12627.372 -12627.372 -12693.608 -12693.608 256.34202 256.34202 31624.513 31624.513 1240.4522 1240.4522 Loop time of 11.2838 on 1 procs for 1000 steps with 2000 atoms Performance: 7.657 ns/day, 3.134 hours/ns, 88.622 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.096 | 11.096 | 11.096 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032216 | 0.032216 | 0.032216 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14397 | 0.14397 | 0.14397 | 0.0 | 1.28 Other | | 0.01168 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335684 ave 335684 max 335684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335684 Ave neighs/atom = 167.842 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.761449670905, Press = 0.568989119442784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -12627.372 -12627.372 -12693.608 -12693.608 256.34202 256.34202 31624.513 31624.513 1240.4522 1240.4522 53000 -12629.78 -12629.78 -12695.92 -12695.92 255.96902 255.96902 31609.568 31609.568 2418.5166 2418.5166 Loop time of 11.4744 on 1 procs for 1000 steps with 2000 atoms Performance: 7.530 ns/day, 3.187 hours/ns, 87.151 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.238 | 11.238 | 11.238 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082078 | 0.082078 | 0.082078 | 0.0 | 0.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14285 | 0.14285 | 0.14285 | 0.0 | 1.24 Other | | 0.01165 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335892 ave 335892 max 335892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335892 Ave neighs/atom = 167.946 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.763173745095, Press = -0.436479250678544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -12629.78 -12629.78 -12695.92 -12695.92 255.96902 255.96902 31609.568 31609.568 2418.5166 2418.5166 54000 -12626.777 -12626.777 -12694.774 -12694.774 263.15463 263.15463 31646.368 31646.368 -708.97568 -708.97568 Loop time of 10.9042 on 1 procs for 1000 steps with 2000 atoms Performance: 7.924 ns/day, 3.029 hours/ns, 91.707 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.687 | 10.687 | 10.687 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062326 | 0.062326 | 0.062326 | 0.0 | 0.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12354 | 0.12354 | 0.12354 | 0.0 | 1.13 Other | | 0.03171 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335806 ave 335806 max 335806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335806 Ave neighs/atom = 167.903 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.78999187342, Press = -0.865843372762124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -12626.777 -12626.777 -12694.774 -12694.774 263.15463 263.15463 31646.368 31646.368 -708.97568 -708.97568 55000 -12629.644 -12629.644 -12694.583 -12694.583 251.32361 251.32361 31638.831 31638.831 -114.547 -114.547 Loop time of 10.8279 on 1 procs for 1000 steps with 2000 atoms Performance: 7.979 ns/day, 3.008 hours/ns, 92.354 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.551 | 10.551 | 10.551 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052055 | 0.052055 | 0.052055 | 0.0 | 0.48 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.19316 | 0.19316 | 0.19316 | 0.0 | 1.78 Other | | 0.03152 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335868 ave 335868 max 335868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335868 Ave neighs/atom = 167.934 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.780258874962, Press = -0.504047465220369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -12629.644 -12629.644 -12694.583 -12694.583 251.32361 251.32361 31638.831 31638.831 -114.547 -114.547 56000 -12625.602 -12625.602 -12692.3 -12692.3 258.13034 258.13034 31639.185 31639.185 272.61352 272.61352 Loop time of 10.3625 on 1 procs for 1000 steps with 2000 atoms Performance: 8.338 ns/day, 2.878 hours/ns, 96.502 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.115 | 10.115 | 10.115 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052428 | 0.052428 | 0.052428 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18393 | 0.18393 | 0.18393 | 0.0 | 1.77 Other | | 0.01161 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335770 ave 335770 max 335770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335770 Ave neighs/atom = 167.885 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.794382041379, Press = -0.514341317915642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -12625.602 -12625.602 -12692.3 -12692.3 258.13034 258.13034 31639.185 31639.185 272.61352 272.61352 57000 -12630.098 -12630.098 -12693.587 -12693.587 245.70852 245.70852 31631.519 31631.519 572.42538 572.42538 Loop time of 11.0063 on 1 procs for 1000 steps with 2000 atoms Performance: 7.850 ns/day, 3.057 hours/ns, 90.857 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.769 | 10.769 | 10.769 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062061 | 0.062061 | 0.062061 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16316 | 0.16316 | 0.16316 | 0.0 | 1.48 Other | | 0.01163 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335786 ave 335786 max 335786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335786 Ave neighs/atom = 167.893 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.79402365405, Press = -0.675288086736557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -12630.098 -12630.098 -12693.587 -12693.587 245.70852 245.70852 31631.519 31631.519 572.42538 572.42538 58000 -12628.135 -12628.135 -12694.257 -12694.257 255.89658 255.89658 31654.353 31654.353 -1233.6123 -1233.6123 Loop time of 11.0464 on 1 procs for 1000 steps with 2000 atoms Performance: 7.822 ns/day, 3.068 hours/ns, 90.527 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.783 | 10.783 | 10.783 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082198 | 0.082198 | 0.082198 | 0.0 | 0.74 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16929 | 0.16929 | 0.16929 | 0.0 | 1.53 Other | | 0.01171 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335876 ave 335876 max 335876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335876 Ave neighs/atom = 167.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.743941303093, Press = -0.804058620073722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -12628.135 -12628.135 -12694.257 -12694.257 255.89658 255.89658 31654.353 31654.353 -1233.6123 -1233.6123 59000 -12629.289 -12629.289 -12694.834 -12694.834 253.66647 253.66647 31657.849 31657.849 -1837.2523 -1837.2523 Loop time of 10.5349 on 1 procs for 1000 steps with 2000 atoms Performance: 8.201 ns/day, 2.926 hours/ns, 94.922 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.243 | 10.243 | 10.243 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061806 | 0.061806 | 0.061806 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1809 | 0.1809 | 0.1809 | 0.0 | 1.72 Other | | 0.04923 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335576 ave 335576 max 335576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335576 Ave neighs/atom = 167.788 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.714116004508, Press = -0.224944512711662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -12629.289 -12629.289 -12694.834 -12694.834 253.66647 253.66647 31657.849 31657.849 -1837.2523 -1837.2523 60000 -12629.344 -12629.344 -12694.594 -12694.594 252.52485 252.52485 31650.619 31650.619 -803.01115 -803.01115 Loop time of 11.202 on 1 procs for 1000 steps with 2000 atoms Performance: 7.713 ns/day, 3.112 hours/ns, 89.270 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.944 | 10.944 | 10.944 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0621 | 0.0621 | 0.0621 | 0.0 | 0.55 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18434 | 0.18434 | 0.18434 | 0.0 | 1.65 Other | | 0.0117 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335802 ave 335802 max 335802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335802 Ave neighs/atom = 167.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.726321656271, Press = 0.152395939948638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -12629.344 -12629.344 -12694.594 -12694.594 252.52485 252.52485 31650.619 31650.619 -803.01115 -803.01115 61000 -12628.738 -12628.738 -12694.574 -12694.574 254.79312 254.79312 31609.33 31609.33 2681.9483 2681.9483 Loop time of 10.9077 on 1 procs for 1000 steps with 2000 atoms Performance: 7.921 ns/day, 3.030 hours/ns, 91.678 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.619 | 10.619 | 10.619 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072428 | 0.072428 | 0.072428 | 0.0 | 0.66 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16439 | 0.16439 | 0.16439 | 0.0 | 1.51 Other | | 0.05166 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335540 ave 335540 max 335540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335540 Ave neighs/atom = 167.77 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.711726718663, Press = 0.106979571372422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -12628.738 -12628.738 -12694.574 -12694.574 254.79312 254.79312 31609.33 31609.33 2681.9483 2681.9483 62000 -12629.518 -12629.518 -12693.936 -12693.936 249.3029 249.3029 31616.011 31616.011 2099.0726 2099.0726 Loop time of 10.4846 on 1 procs for 1000 steps with 2000 atoms Performance: 8.241 ns/day, 2.912 hours/ns, 95.378 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.153 | 10.153 | 10.153 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052331 | 0.052331 | 0.052331 | 0.0 | 0.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24728 | 0.24728 | 0.24728 | 0.0 | 2.36 Other | | 0.03163 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335742 ave 335742 max 335742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335742 Ave neighs/atom = 167.871 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.740079310405, Press = -1.03635771332047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -12629.518 -12629.518 -12693.936 -12693.936 249.3029 249.3029 31616.011 31616.011 2099.0726 2099.0726 63000 -12627.775 -12627.775 -12693.915 -12693.915 255.96698 255.96698 31682.499 31682.499 -3780.0407 -3780.0407 Loop time of 9.9156 on 1 procs for 1000 steps with 2000 atoms Performance: 8.714 ns/day, 2.754 hours/ns, 100.851 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.678 | 9.678 | 9.678 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032348 | 0.032348 | 0.032348 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1735 | 0.1735 | 0.1735 | 0.0 | 1.75 Other | | 0.0317 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335722 ave 335722 max 335722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335722 Ave neighs/atom = 167.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.733478027471, Press = -1.00625744270776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -12627.775 -12627.775 -12693.915 -12693.915 255.96698 255.96698 31682.499 31682.499 -3780.0407 -3780.0407 64000 -12630.753 -12630.753 -12695.424 -12695.424 250.28191 250.28191 31658.459 31658.459 -1858.3862 -1858.3862 Loop time of 9.72115 on 1 procs for 1000 steps with 2000 atoms Performance: 8.888 ns/day, 2.700 hours/ns, 102.869 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5538 | 9.5538 | 9.5538 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052032 | 0.052032 | 0.052032 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10374 | 0.10374 | 0.10374 | 0.0 | 1.07 Other | | 0.01158 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335696 ave 335696 max 335696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335696 Ave neighs/atom = 167.848 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.74262847508, Press = -0.0137417687366903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -12630.753 -12630.753 -12695.424 -12695.424 250.28191 250.28191 31658.459 31658.459 -1858.3862 -1858.3862 65000 -12628.429 -12628.429 -12693.988 -12693.988 253.72116 253.72116 31623.004 31623.004 1222.1715 1222.1715 Loop time of 9.66494 on 1 procs for 1000 steps with 2000 atoms Performance: 8.940 ns/day, 2.685 hours/ns, 103.467 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3977 | 9.3977 | 9.3977 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052035 | 0.052035 | 0.052035 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20376 | 0.20376 | 0.20376 | 0.0 | 2.11 Other | | 0.01145 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335484 ave 335484 max 335484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335484 Ave neighs/atom = 167.742 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.73229741069, Press = -0.063232493986452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -12628.429 -12628.429 -12693.988 -12693.988 253.72116 253.72116 31623.004 31623.004 1222.1715 1222.1715 66000 -12630.024 -12630.024 -12696.136 -12696.136 255.86275 255.86275 31627.888 31627.888 760.02933 760.02933 Loop time of 9.70867 on 1 procs for 1000 steps with 2000 atoms Performance: 8.899 ns/day, 2.697 hours/ns, 103.001 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.482 | 9.482 | 9.482 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03191 | 0.03191 | 0.03191 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16327 | 0.16327 | 0.16327 | 0.0 | 1.68 Other | | 0.03147 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335900 ave 335900 max 335900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335900 Ave neighs/atom = 167.95 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.73416778557, Press = -0.532696301682754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -12630.024 -12630.024 -12696.136 -12696.136 255.86275 255.86275 31627.888 31627.888 760.02933 760.02933 67000 -12627.779 -12627.779 -12693.893 -12693.893 255.86797 255.86797 31655.669 31655.669 -1582.3535 -1582.3535 Loop time of 9.64867 on 1 procs for 1000 steps with 2000 atoms Performance: 8.955 ns/day, 2.680 hours/ns, 103.641 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4017 | 9.4017 | 9.4017 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072107 | 0.072107 | 0.072107 | 0.0 | 0.75 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16322 | 0.16322 | 0.16322 | 0.0 | 1.69 Other | | 0.01167 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335734 ave 335734 max 335734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335734 Ave neighs/atom = 167.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.749625930398, Press = -0.540430299787346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -12627.779 -12627.779 -12693.893 -12693.893 255.86797 255.86797 31655.669 31655.669 -1582.3535 -1582.3535 68000 -12630.424 -12630.424 -12694.997 -12694.997 249.90328 249.90328 31667.882 31667.882 -2662.1465 -2662.1465 Loop time of 9.69572 on 1 procs for 1000 steps with 2000 atoms Performance: 8.911 ns/day, 2.693 hours/ns, 103.138 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4486 | 9.4486 | 9.4486 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052265 | 0.052265 | 0.052265 | 0.0 | 0.54 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.1633 | 0.1633 | 0.1633 | 0.0 | 1.68 Other | | 0.03149 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335906 ave 335906 max 335906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335906 Ave neighs/atom = 167.953 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.764124108219, Press = 0.184791856705156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -12630.424 -12630.424 -12694.997 -12694.997 249.90328 249.90328 31667.882 31667.882 -2662.1465 -2662.1465 69000 -12626.116 -12626.116 -12691.88 -12691.88 254.51505 254.51505 31620.048 31620.048 1925.5301 1925.5301 Loop time of 8.12462 on 1 procs for 1000 steps with 2000 atoms Performance: 10.634 ns/day, 2.257 hours/ns, 123.083 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8622 | 7.8622 | 7.8622 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051713 | 0.051713 | 0.051713 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15904 | 0.15904 | 0.15904 | 0.0 | 1.96 Other | | 0.05165 | | | 0.64 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335764 ave 335764 max 335764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335764 Ave neighs/atom = 167.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.778845882717, Press = 0.754758807695197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -12626.116 -12626.116 -12691.88 -12691.88 254.51505 254.51505 31620.048 31620.048 1925.5301 1925.5301 70000 -12629.984 -12629.984 -12694.5 -12694.5 249.68183 249.68183 31616.779 31616.779 2036.705 2036.705 Loop time of 9.72258 on 1 procs for 1000 steps with 2000 atoms Performance: 8.887 ns/day, 2.701 hours/ns, 102.853 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4759 | 9.4759 | 9.4759 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07201 | 0.07201 | 0.07201 | 0.0 | 0.74 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16318 | 0.16318 | 0.16318 | 0.0 | 1.68 Other | | 0.0115 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335922 ave 335922 max 335922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335922 Ave neighs/atom = 167.961 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.795506307914, Press = -0.0795558135590663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -12629.984 -12629.984 -12694.5 -12694.5 249.68183 249.68183 31616.779 31616.779 2036.705 2036.705 71000 -12630.679 -12630.679 -12696.953 -12696.953 256.4867 256.4867 31637.046 31637.046 -140.46622 -140.46622 Loop time of 9.77177 on 1 procs for 1000 steps with 2000 atoms Performance: 8.842 ns/day, 2.714 hours/ns, 102.336 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5042 | 9.5042 | 9.5042 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052252 | 0.052252 | 0.052252 | 0.0 | 0.53 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20366 | 0.20366 | 0.20366 | 0.0 | 2.08 Other | | 0.01166 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335664 ave 335664 max 335664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335664 Ave neighs/atom = 167.832 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.795908393043, Press = -0.796835937766504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -12630.679 -12630.679 -12696.953 -12696.953 256.4867 256.4867 31637.046 31637.046 -140.46622 -140.46622 72000 -12627.329 -12627.329 -12693.917 -12693.917 257.7032 257.7032 31656.112 31656.112 -1564.592 -1564.592 Loop time of 9.81 on 1 procs for 1000 steps with 2000 atoms Performance: 8.807 ns/day, 2.725 hours/ns, 101.937 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5021 | 9.5021 | 9.5021 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0523 | 0.0523 | 0.0523 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22383 | 0.22383 | 0.22383 | 0.0 | 2.28 Other | | 0.03169 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335740 ave 335740 max 335740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335740 Ave neighs/atom = 167.87 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.788005938881, Press = -0.0876372646257348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -12627.329 -12627.329 -12693.917 -12693.917 257.7032 257.7032 31656.112 31656.112 -1564.592 -1564.592 73000 -12630.136 -12630.136 -12695.952 -12695.952 254.71405 254.71405 31633.841 31633.841 164.82596 164.82596 Loop time of 8.00625 on 1 procs for 1000 steps with 2000 atoms Performance: 10.792 ns/day, 2.224 hours/ns, 124.902 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7866 | 7.7866 | 7.7866 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071734 | 0.071734 | 0.071734 | 0.0 | 0.90 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13644 | 0.13644 | 0.13644 | 0.0 | 1.70 Other | | 0.01144 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335824 ave 335824 max 335824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335824 Ave neighs/atom = 167.912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.770693473883, Press = 0.294326816368732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -12630.136 -12630.136 -12695.952 -12695.952 254.71405 254.71405 31633.841 31633.841 164.82596 164.82596 74000 -12627.15 -12627.15 -12693.039 -12693.039 254.99739 254.99739 31610.686 31610.686 2626.4446 2626.4446 Loop time of 8.19425 on 1 procs for 1000 steps with 2000 atoms Performance: 10.544 ns/day, 2.276 hours/ns, 122.037 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9582 | 7.9582 | 7.9582 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071413 | 0.071413 | 0.071413 | 0.0 | 0.87 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13303 | 0.13303 | 0.13303 | 0.0 | 1.62 Other | | 0.03161 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335774 ave 335774 max 335774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335774 Ave neighs/atom = 167.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.759674221316, Press = 0.00571618354054724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -12627.15 -12627.15 -12693.039 -12693.039 254.99739 254.99739 31610.686 31610.686 2626.4446 2626.4446 75000 -12631.119 -12631.119 -12695.552 -12695.552 249.36128 249.36128 31622.524 31622.524 1121.726 1121.726 Loop time of 8.10584 on 1 procs for 1000 steps with 2000 atoms Performance: 10.659 ns/day, 2.252 hours/ns, 123.368 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8992 | 7.8992 | 7.8992 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091872 | 0.091872 | 0.091872 | 0.0 | 1.13 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1033 | 0.1033 | 0.1033 | 0.0 | 1.27 Other | | 0.01147 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335888 ave 335888 max 335888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335888 Ave neighs/atom = 167.944 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.753948002124, Press = -0.708728399572099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -12631.119 -12631.119 -12695.552 -12695.552 249.36128 249.36128 31622.524 31622.524 1121.726 1121.726 76000 -12629.019 -12629.019 -12693.886 -12693.886 251.03975 251.03975 31656.823 31656.823 -1704.1975 -1704.1975 Loop time of 9.74135 on 1 procs for 1000 steps with 2000 atoms Performance: 8.869 ns/day, 2.706 hours/ns, 102.655 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5141 | 9.5141 | 9.5141 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032099 | 0.032099 | 0.032099 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18341 | 0.18341 | 0.18341 | 0.0 | 1.88 Other | | 0.01167 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335888 ave 335888 max 335888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335888 Ave neighs/atom = 167.944 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.70960183714, Press = -0.591737267865157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -12629.019 -12629.019 -12693.886 -12693.886 251.03975 251.03975 31656.823 31656.823 -1704.1975 -1704.1975 77000 -12630.717 -12630.717 -12694.493 -12694.493 246.82226 246.82226 31656.96 31656.96 -1730.979 -1730.979 Loop time of 8.67315 on 1 procs for 1000 steps with 2000 atoms Performance: 9.962 ns/day, 2.409 hours/ns, 115.298 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4278 | 8.4278 | 8.4278 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071591 | 0.071591 | 0.071591 | 0.0 | 0.83 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16239 | 0.16239 | 0.16239 | 0.0 | 1.87 Other | | 0.01132 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335914 ave 335914 max 335914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335914 Ave neighs/atom = 167.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.704558271781, Press = 0.00382296603972653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -12630.717 -12630.717 -12694.493 -12694.493 246.82226 246.82226 31656.96 31656.96 -1730.979 -1730.979 78000 -12628.872 -12628.872 -12693.669 -12693.669 250.77219 250.77219 31636.97 31636.97 75.364987 75.364987 Loop time of 7.59545 on 1 procs for 1000 steps with 2000 atoms Performance: 11.375 ns/day, 2.110 hours/ns, 131.658 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4493 | 7.4493 | 7.4493 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031645 | 0.031645 | 0.031645 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10309 | 0.10309 | 0.10309 | 0.0 | 1.36 Other | | 0.01137 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335808 ave 335808 max 335808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335808 Ave neighs/atom = 167.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.67739454407, Press = 0.432089663175697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -12628.872 -12628.872 -12693.669 -12693.669 250.77219 250.77219 31636.97 31636.97 75.364987 75.364987 79000 -12629.578 -12629.578 -12694.895 -12694.895 252.78129 252.78129 31579.177 31579.177 5090.8439 5090.8439 Loop time of 9.71183 on 1 procs for 1000 steps with 2000 atoms Performance: 8.896 ns/day, 2.698 hours/ns, 102.967 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3289 | 9.3289 | 9.3289 | 0.0 | 96.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052028 | 0.052028 | 0.052028 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27209 | 0.27209 | 0.27209 | 0.0 | 2.80 Other | | 0.05878 | | | 0.61 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335918 ave 335918 max 335918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335918 Ave neighs/atom = 167.959 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.674021688614, Press = 0.19342758074863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -12629.578 -12629.578 -12694.895 -12694.895 252.78129 252.78129 31579.177 31579.177 5090.8439 5090.8439 80000 -12627.906 -12627.906 -12693.377 -12693.377 253.37682 253.37682 31623.193 31623.193 1337.7454 1337.7454 Loop time of 7.35331 on 1 procs for 1000 steps with 2000 atoms Performance: 11.750 ns/day, 2.043 hours/ns, 135.993 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1882 | 7.1882 | 7.1882 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031255 | 0.031255 | 0.031255 | 0.0 | 0.43 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1225 | 0.1225 | 0.1225 | 0.0 | 1.67 Other | | 0.0113 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335862 ave 335862 max 335862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335862 Ave neighs/atom = 167.931 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.696551911794, Press = -0.521125982452029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -12627.906 -12627.906 -12693.377 -12693.377 253.37682 253.37682 31623.193 31623.193 1337.7454 1337.7454 81000 -12628.828 -12628.828 -12694.55 -12694.55 254.35352 254.35352 31644.683 31644.683 -513.16161 -513.16161 Loop time of 7.71701 on 1 procs for 1000 steps with 2000 atoms Performance: 11.196 ns/day, 2.144 hours/ns, 129.584 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5362 | 7.5362 | 7.5362 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031545 | 0.031545 | 0.031545 | 0.0 | 0.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13781 | 0.13781 | 0.13781 | 0.0 | 1.79 Other | | 0.01143 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335954 ave 335954 max 335954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335954 Ave neighs/atom = 167.977 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.68381534026, Press = -0.415960954001415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -12628.828 -12628.828 -12694.55 -12694.55 254.35352 254.35352 31644.683 31644.683 -513.16161 -513.16161 82000 -12628.065 -12628.065 -12692.253 -12692.253 248.41606 248.41606 31647.011 31647.011 -828.68863 -828.68863 Loop time of 9.74764 on 1 procs for 1000 steps with 2000 atoms Performance: 8.864 ns/day, 2.708 hours/ns, 102.589 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4613 | 9.4613 | 9.4613 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091932 | 0.091932 | 0.091932 | 0.0 | 0.94 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18294 | 0.18294 | 0.18294 | 0.0 | 1.88 Other | | 0.01142 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335684 ave 335684 max 335684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335684 Ave neighs/atom = 167.842 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.661360989018, Press = -0.206248215640089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -12628.065 -12628.065 -12692.253 -12692.253 248.41606 248.41606 31647.011 31647.011 -828.68863 -828.68863 83000 -12628.377 -12628.377 -12693.704 -12693.704 252.82004 252.82004 31638.329 31638.329 36.967471 36.967471 Loop time of 7.27284 on 1 procs for 1000 steps with 2000 atoms Performance: 11.880 ns/day, 2.020 hours/ns, 137.498 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0876 | 7.0876 | 7.0876 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031483 | 0.031483 | 0.031483 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14236 | 0.14236 | 0.14236 | 0.0 | 1.96 Other | | 0.0114 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335990 ave 335990 max 335990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335990 Ave neighs/atom = 167.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.634189886371, Press = 0.0340777420591796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -12628.377 -12628.377 -12693.704 -12693.704 252.82004 252.82004 31638.329 31638.329 36.967471 36.967471 84000 -12629.201 -12629.201 -12693.665 -12693.665 249.48224 249.48224 31591.099 31591.099 4084.6498 4084.6498 Loop time of 8.43588 on 1 procs for 1000 steps with 2000 atoms Performance: 10.242 ns/day, 2.343 hours/ns, 118.541 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.241 | 8.241 | 8.241 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051561 | 0.051561 | 0.051561 | 0.0 | 0.61 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10197 | 0.10197 | 0.10197 | 0.0 | 1.21 Other | | 0.04138 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335776 ave 335776 max 335776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335776 Ave neighs/atom = 167.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.648117014432, Press = 0.00909843532587263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -12629.201 -12629.201 -12693.665 -12693.665 249.48224 249.48224 31591.099 31591.099 4084.6498 4084.6498 85000 -12626.94 -12626.94 -12692.635 -12692.635 254.2458 254.2458 31623.832 31623.832 1466.8832 1466.8832 Loop time of 8.60751 on 1 procs for 1000 steps with 2000 atoms Performance: 10.038 ns/day, 2.391 hours/ns, 116.178 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3981 | 8.3981 | 8.3981 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052422 | 0.052422 | 0.052422 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14547 | 0.14547 | 0.14547 | 0.0 | 1.69 Other | | 0.0115 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335932 ave 335932 max 335932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335932 Ave neighs/atom = 167.966 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.650796068253, Press = -0.661956674484808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -12626.94 -12626.94 -12692.635 -12692.635 254.2458 254.2458 31623.832 31623.832 1466.8832 1466.8832 86000 -12631.645 -12631.645 -12696.28 -12696.28 250.14342 250.14342 31649.878 31649.878 -1493.8626 -1493.8626 Loop time of 7.42864 on 1 procs for 1000 steps with 2000 atoms Performance: 11.631 ns/day, 2.064 hours/ns, 134.614 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2819 | 7.2819 | 7.2819 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051687 | 0.051687 | 0.051687 | 0.0 | 0.70 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.08358 | 0.08358 | 0.08358 | 0.0 | 1.13 Other | | 0.01147 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335798 ave 335798 max 335798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335798 Ave neighs/atom = 167.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.625003199789, Press = -0.646866334576015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -12631.645 -12631.645 -12696.28 -12696.28 250.14342 250.14342 31649.878 31649.878 -1493.8626 -1493.8626 87000 -12630.205 -12630.205 -12694.14 -12694.14 247.43421 247.43421 31648.459 31648.459 -904.22637 -904.22637 Loop time of 7.71205 on 1 procs for 1000 steps with 2000 atoms Performance: 11.203 ns/day, 2.142 hours/ns, 129.667 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5457 | 7.5457 | 7.5457 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031287 | 0.031287 | 0.031287 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10363 | 0.10363 | 0.10363 | 0.0 | 1.34 Other | | 0.03137 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335896 ave 335896 max 335896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335896 Ave neighs/atom = 167.948 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.613275634559, Press = -0.0316326836546572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -12630.205 -12630.205 -12694.14 -12694.14 247.43421 247.43421 31648.459 31648.459 -904.22637 -904.22637 88000 -12624.004 -12624.004 -12691.414 -12691.414 260.88386 260.88386 31636.432 31636.432 690.72513 690.72513 Loop time of 7.99282 on 1 procs for 1000 steps with 2000 atoms Performance: 10.810 ns/day, 2.220 hours/ns, 125.112 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7571 | 7.7571 | 7.7571 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071572 | 0.071572 | 0.071572 | 0.0 | 0.90 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13267 | 0.13267 | 0.13267 | 0.0 | 1.66 Other | | 0.03141 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335830 ave 335830 max 335830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335830 Ave neighs/atom = 167.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.624474137047, Press = 0.164495538530868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -12624.004 -12624.004 -12691.414 -12691.414 260.88386 260.88386 31636.432 31636.432 690.72513 690.72513 89000 -12630.111 -12630.111 -12694.451 -12694.451 249.00055 249.00055 31624.366 31624.366 1258.8396 1258.8396 Loop time of 8.2574 on 1 procs for 1000 steps with 2000 atoms Performance: 10.463 ns/day, 2.294 hours/ns, 121.103 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0311 | 8.0311 | 8.0311 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051779 | 0.051779 | 0.051779 | 0.0 | 0.63 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16306 | 0.16306 | 0.16306 | 0.0 | 1.97 Other | | 0.0114 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335762 ave 335762 max 335762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335762 Ave neighs/atom = 167.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.635367154208, Press = -0.212865130742881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -12630.111 -12630.111 -12694.451 -12694.451 249.00055 249.00055 31624.366 31624.366 1258.8396 1258.8396 90000 -12629.204 -12629.204 -12694.63 -12694.63 253.20707 253.20707 31631.747 31631.747 509.10357 509.10357 Loop time of 8.22783 on 1 procs for 1000 steps with 2000 atoms Performance: 10.501 ns/day, 2.286 hours/ns, 121.539 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0419 | 8.0419 | 8.0419 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05178 | 0.05178 | 0.05178 | 0.0 | 0.63 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12272 | 0.12272 | 0.12272 | 0.0 | 1.49 Other | | 0.01142 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335744 ave 335744 max 335744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335744 Ave neighs/atom = 167.872 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.631598008393, Press = -0.505657026923478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -12629.204 -12629.204 -12694.63 -12694.63 253.20707 253.20707 31631.747 31631.747 509.10357 509.10357 91000 -12631.433 -12631.433 -12695.761 -12695.761 248.95368 248.95368 31645.172 31645.172 -1023.0583 -1023.0583 Loop time of 8.27505 on 1 procs for 1000 steps with 2000 atoms Performance: 10.441 ns/day, 2.299 hours/ns, 120.845 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0497 | 8.0497 | 8.0497 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051582 | 0.051582 | 0.051582 | 0.0 | 0.62 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14244 | 0.14244 | 0.14244 | 0.0 | 1.72 Other | | 0.03134 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335804 ave 335804 max 335804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335804 Ave neighs/atom = 167.902 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.593422778593, Press = -0.416012109587318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -12631.433 -12631.433 -12695.761 -12695.761 248.95368 248.95368 31645.172 31645.172 -1023.0583 -1023.0583 92000 -12627.743 -12627.743 -12693.379 -12693.379 254.02072 254.02072 31656.569 31656.569 -1713.6212 -1713.6212 Loop time of 7.85162 on 1 procs for 1000 steps with 2000 atoms Performance: 11.004 ns/day, 2.181 hours/ns, 127.362 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6856 | 7.6856 | 7.6856 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051678 | 0.051678 | 0.051678 | 0.0 | 0.66 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1029 | 0.1029 | 0.1029 | 0.0 | 1.31 Other | | 0.01142 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335920 ave 335920 max 335920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335920 Ave neighs/atom = 167.96 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.577736417591, Press = -0.219159741127544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -12627.743 -12627.743 -12693.379 -12693.379 254.02072 254.02072 31656.569 31656.569 -1713.6212 -1713.6212 93000 -12629.854 -12629.854 -12694.964 -12694.964 251.9808 251.9808 31650.442 31650.442 -956.5444 -956.5444 Loop time of 9.10429 on 1 procs for 1000 steps with 2000 atoms Performance: 9.490 ns/day, 2.529 hours/ns, 109.838 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8778 | 8.8778 | 8.8778 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031585 | 0.031585 | 0.031585 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18346 | 0.18346 | 0.18346 | 0.0 | 2.02 Other | | 0.01137 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335944 ave 335944 max 335944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335944 Ave neighs/atom = 167.972 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.560081896544, Press = 0.371904687908334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -12629.854 -12629.854 -12694.964 -12694.964 251.9808 251.9808 31650.442 31650.442 -956.5444 -956.5444 94000 -12626.517 -12626.517 -12693.192 -12693.192 258.04102 258.04102 31605.059 31605.059 2951.4693 2951.4693 Loop time of 9.69454 on 1 procs for 1000 steps with 2000 atoms Performance: 8.912 ns/day, 2.693 hours/ns, 103.151 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.428 | 9.428 | 9.428 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051553 | 0.051553 | 0.051553 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1836 | 0.1836 | 0.1836 | 0.0 | 1.89 Other | | 0.03135 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335522 ave 335522 max 335522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335522 Ave neighs/atom = 167.761 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.555517954617, Press = 0.164213331518203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -12626.517 -12626.517 -12693.192 -12693.192 258.04102 258.04102 31605.059 31605.059 2951.4693 2951.4693 95000 -12628.599 -12628.599 -12693.633 -12693.633 251.68542 251.68542 31619.738 31619.738 1822.0915 1822.0915 Loop time of 9.66309 on 1 procs for 1000 steps with 2000 atoms Performance: 8.941 ns/day, 2.684 hours/ns, 103.487 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4576 | 9.4576 | 9.4576 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031543 | 0.031543 | 0.031543 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16255 | 0.16255 | 0.16255 | 0.0 | 1.68 Other | | 0.0114 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335950 ave 335950 max 335950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335950 Ave neighs/atom = 167.975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.569100377, Press = -0.498161270944992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -12628.599 -12628.599 -12693.633 -12693.633 251.68542 251.68542 31619.738 31619.738 1822.0915 1822.0915 96000 -12626.802 -12626.802 -12693.038 -12693.038 256.33967 256.33967 31654.635 31654.635 -1182.8214 -1182.8214 Loop time of 9.60867 on 1 procs for 1000 steps with 2000 atoms Performance: 8.992 ns/day, 2.669 hours/ns, 104.073 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3631 | 9.3631 | 9.3631 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071571 | 0.071571 | 0.071571 | 0.0 | 0.74 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16268 | 0.16268 | 0.16268 | 0.0 | 1.69 Other | | 0.0113 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335660 ave 335660 max 335660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335660 Ave neighs/atom = 167.83 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.573620250496, Press = -0.437631478347352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -12626.802 -12626.802 -12693.038 -12693.038 256.33967 256.33967 31654.635 31654.635 -1182.8214 -1182.8214 97000 -12628.105 -12628.105 -12694.232 -12694.232 255.91672 255.91672 31653.068 31653.068 -1280.619 -1280.619 Loop time of 9.66698 on 1 procs for 1000 steps with 2000 atoms Performance: 8.938 ns/day, 2.685 hours/ns, 103.445 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4213 | 9.4213 | 9.4213 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051141 | 0.051141 | 0.051141 | 0.0 | 0.53 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.18328 | 0.18328 | 0.18328 | 0.0 | 1.90 Other | | 0.01126 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335758 ave 335758 max 335758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335758 Ave neighs/atom = 167.879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.567636789124, Press = -0.143946812355906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -12628.105 -12628.105 -12694.232 -12694.232 255.91672 255.91672 31653.068 31653.068 -1280.619 -1280.619 98000 -12630.201 -12630.201 -12694.826 -12694.826 250.10817 250.10817 31625.357 31625.357 1180.8403 1180.8403 Loop time of 9.68004 on 1 procs for 1000 steps with 2000 atoms Performance: 8.926 ns/day, 2.689 hours/ns, 103.305 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4342 | 9.4342 | 9.4342 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051469 | 0.051469 | 0.051469 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18292 | 0.18292 | 0.18292 | 0.0 | 1.89 Other | | 0.01139 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335720 ave 335720 max 335720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335720 Ave neighs/atom = 167.86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.576763295343, Press = 0.293891403486868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -12630.201 -12630.201 -12694.826 -12694.826 250.10817 250.10817 31625.357 31625.357 1180.8403 1180.8403 99000 -12629.857 -12629.857 -12694.696 -12694.696 250.93445 250.93445 31606.599 31606.599 2627.0259 2627.0259 Loop time of 9.66451 on 1 procs for 1000 steps with 2000 atoms Performance: 8.940 ns/day, 2.685 hours/ns, 103.471 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4389 | 9.4389 | 9.4389 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051349 | 0.051349 | 0.051349 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16303 | 0.16303 | 0.16303 | 0.0 | 1.69 Other | | 0.01124 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335706 ave 335706 max 335706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335706 Ave neighs/atom = 167.853 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.570744122685, Press = -0.193880498888983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -12629.857 -12629.857 -12694.696 -12694.696 250.93445 250.93445 31606.599 31606.599 2627.0259 2627.0259 100000 -12628.302 -12628.302 -12693.584 -12693.584 252.64858 252.64858 31634.91 31634.91 230.51942 230.51942 Loop time of 9.0065 on 1 procs for 1000 steps with 2000 atoms Performance: 9.593 ns/day, 2.502 hours/ns, 111.031 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.821 | 8.821 | 8.821 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051838 | 0.051838 | 0.051838 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1225 | 0.1225 | 0.1225 | 0.0 | 1.36 Other | | 0.01114 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335872 ave 335872 max 335872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335872 Ave neighs/atom = 167.936 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.54609932899, Press = -0.637634842174818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -12628.302 -12628.302 -12693.584 -12693.584 252.64858 252.64858 31634.91 31634.91 230.51942 230.51942 101000 -12627.951 -12627.951 -12693.661 -12693.661 254.30351 254.30351 31670.45 31670.45 -2623.5196 -2623.5196 Loop time of 8.78164 on 1 procs for 1000 steps with 2000 atoms Performance: 9.839 ns/day, 2.439 hours/ns, 113.874 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5164 | 8.5164 | 8.5164 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051137 | 0.051137 | 0.051137 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18292 | 0.18292 | 0.18292 | 0.0 | 2.08 Other | | 0.03117 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335868 ave 335868 max 335868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335868 Ave neighs/atom = 167.934 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.55353186985, Press = -0.28311904811926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -12627.951 -12627.951 -12693.661 -12693.661 254.30351 254.30351 31670.45 31670.45 -2623.5196 -2623.5196 102000 -12627.402 -12627.402 -12694.832 -12694.832 260.96214 260.96214 31643.371 31643.371 -721.01679 -721.01679 Loop time of 8.88342 on 1 procs for 1000 steps with 2000 atoms Performance: 9.726 ns/day, 2.468 hours/ns, 112.569 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6081 | 8.6081 | 8.6081 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05121 | 0.05121 | 0.05121 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19284 | 0.19284 | 0.19284 | 0.0 | 2.17 Other | | 0.03125 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335656 ave 335656 max 335656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335656 Ave neighs/atom = 167.828 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.546245659415, Press = 0.148671062440462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -12627.402 -12627.402 -12694.832 -12694.832 260.96214 260.96214 31643.371 31643.371 -721.01679 -721.01679 103000 -12626.739 -12626.739 -12693.187 -12693.187 257.16189 257.16189 31635.052 31635.052 573.44504 573.44504 Loop time of 9.60419 on 1 procs for 1000 steps with 2000 atoms Performance: 8.996 ns/day, 2.668 hours/ns, 104.121 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3987 | 9.3987 | 9.3987 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051055 | 0.051055 | 0.051055 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14315 | 0.14315 | 0.14315 | 0.0 | 1.49 Other | | 0.01129 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335970 ave 335970 max 335970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335970 Ave neighs/atom = 167.985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.579801845234, Press = -0.0199047412548274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -12626.739 -12626.739 -12693.187 -12693.187 257.16189 257.16189 31635.052 31635.052 573.44504 573.44504 104000 -12628.798 -12628.798 -12694.474 -12694.474 254.1714 254.1714 31633.754 31633.754 149.09098 149.09098 Loop time of 9.68586 on 1 procs for 1000 steps with 2000 atoms Performance: 8.920 ns/day, 2.691 hours/ns, 103.243 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4493 | 9.4493 | 9.4493 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071451 | 0.071451 | 0.071451 | 0.0 | 0.74 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15378 | 0.15378 | 0.15378 | 0.0 | 1.59 Other | | 0.01128 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335726 ave 335726 max 335726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335726 Ave neighs/atom = 167.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.580200024179, Press = -0.234860044728205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -12628.798 -12628.798 -12694.474 -12694.474 254.1714 254.1714 31633.754 31633.754 149.09098 149.09098 105000 -12628.935 -12628.935 -12693.508 -12693.508 249.90616 249.90616 31635.962 31635.962 249.73842 249.73842 Loop time of 9.37339 on 1 procs for 1000 steps with 2000 atoms Performance: 9.218 ns/day, 2.604 hours/ns, 106.685 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.128 | 9.128 | 9.128 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051112 | 0.051112 | 0.051112 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14293 | 0.14293 | 0.14293 | 0.0 | 1.52 Other | | 0.05134 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335956 ave 335956 max 335956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335956 Ave neighs/atom = 167.978 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.58189167004, Press = -0.180860594761312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -12628.935 -12628.935 -12693.508 -12693.508 249.90616 249.90616 31635.962 31635.962 249.73842 249.73842 106000 -12626.695 -12626.695 -12693.031 -12693.031 256.72678 256.72678 31639.089 31639.089 48.937937 48.937937 Loop time of 9.59501 on 1 procs for 1000 steps with 2000 atoms Performance: 9.005 ns/day, 2.665 hours/ns, 104.221 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2689 | 9.2689 | 9.2689 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051315 | 0.051315 | 0.051315 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24312 | 0.24312 | 0.24312 | 0.0 | 2.53 Other | | 0.0316 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335786 ave 335786 max 335786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335786 Ave neighs/atom = 167.893 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.560698180484, Press = 0.0581131603245539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -12626.695 -12626.695 -12693.031 -12693.031 256.72678 256.72678 31639.089 31639.089 48.937937 48.937937 107000 -12629.461 -12629.461 -12695.048 -12695.048 253.82954 253.82954 31599.891 31599.891 3285.7878 3285.7878 Loop time of 7.6416 on 1 procs for 1000 steps with 2000 atoms Performance: 11.307 ns/day, 2.123 hours/ns, 130.863 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4959 | 7.4959 | 7.4959 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031142 | 0.031142 | 0.031142 | 0.0 | 0.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10317 | 0.10317 | 0.10317 | 0.0 | 1.35 Other | | 0.01137 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335884 ave 335884 max 335884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335884 Ave neighs/atom = 167.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.572813516036, Press = 0.00426111815144374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -12629.461 -12629.461 -12695.048 -12695.048 253.82954 253.82954 31599.891 31599.891 3285.7878 3285.7878 108000 -12629.29 -12629.29 -12697.097 -12697.097 262.41853 262.41853 31615.182 31615.182 1466.6493 1466.6493 Loop time of 9.69253 on 1 procs for 1000 steps with 2000 atoms Performance: 8.914 ns/day, 2.692 hours/ns, 103.172 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3859 | 9.3859 | 9.3859 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071314 | 0.071314 | 0.071314 | 0.0 | 0.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22392 | 0.22392 | 0.22392 | 0.0 | 2.31 Other | | 0.01142 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335836 ave 335836 max 335836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335836 Ave neighs/atom = 167.918 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.584754279931, Press = -0.612856048977709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -12629.29 -12629.29 -12697.097 -12697.097 262.41853 262.41853 31615.182 31615.182 1466.6493 1466.6493 109000 -12629.292 -12629.292 -12694.471 -12694.471 252.24865 252.24865 31652.376 31652.376 -1233.1317 -1233.1317 Loop time of 7.87394 on 1 procs for 1000 steps with 2000 atoms Performance: 10.973 ns/day, 2.187 hours/ns, 127.001 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6277 | 7.6277 | 7.6277 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091629 | 0.091629 | 0.091629 | 0.0 | 1.16 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.10328 | 0.10328 | 0.10328 | 0.0 | 1.31 Other | | 0.05127 | | | 0.65 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335964 ave 335964 max 335964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335964 Ave neighs/atom = 167.982 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.603287137809, Press = -0.429295975821197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -12629.292 -12629.292 -12694.471 -12694.471 252.24865 252.24865 31652.376 31652.376 -1233.1317 -1233.1317 110000 -12627.251 -12627.251 -12693.686 -12693.686 257.1101 257.1101 31651.621 31651.621 -1153.4855 -1153.4855 Loop time of 8.56901 on 1 procs for 1000 steps with 2000 atoms Performance: 10.083 ns/day, 2.380 hours/ns, 116.700 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3642 | 8.3642 | 8.3642 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051022 | 0.051022 | 0.051022 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14261 | 0.14261 | 0.14261 | 0.0 | 1.66 Other | | 0.01113 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335808 ave 335808 max 335808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335808 Ave neighs/atom = 167.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.608279368357, Press = -0.233644499400028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -12627.251 -12627.251 -12693.686 -12693.686 257.1101 257.1101 31651.621 31651.621 -1153.4855 -1153.4855 111000 -12630.135 -12630.135 -12694.204 -12694.204 247.95239 247.95239 31645.414 31645.414 -517.9852 -517.9852 Loop time of 9.1202 on 1 procs for 1000 steps with 2000 atoms Performance: 9.473 ns/day, 2.533 hours/ns, 109.647 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8942 | 8.8942 | 8.8942 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071697 | 0.071697 | 0.071697 | 0.0 | 0.79 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1431 | 0.1431 | 0.1431 | 0.0 | 1.57 Other | | 0.0112 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335878 ave 335878 max 335878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335878 Ave neighs/atom = 167.939 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.583070142649, Press = 0.00228573935268928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -12630.135 -12630.135 -12694.204 -12694.204 247.95239 247.95239 31645.414 31645.414 -517.9852 -517.9852 112000 -12627.351 -12627.351 -12693.317 -12693.317 255.29377 255.29377 31590.884 31590.884 4133.5829 4133.5829 Loop time of 7.87792 on 1 procs for 1000 steps with 2000 atoms Performance: 10.967 ns/day, 2.188 hours/ns, 126.937 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7232 | 7.7232 | 7.7232 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030941 | 0.030941 | 0.030941 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11256 | 0.11256 | 0.11256 | 0.0 | 1.43 Other | | 0.01121 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335558 ave 335558 max 335558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335558 Ave neighs/atom = 167.779 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.586363391723, Press = 0.258049948277685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -12627.351 -12627.351 -12693.317 -12693.317 255.29377 255.29377 31590.884 31590.884 4133.5829 4133.5829 113000 -12629.36 -12629.36 -12694.848 -12694.848 253.44477 253.44477 31617.944 31617.944 1910.6529 1910.6529 Loop time of 9.51683 on 1 procs for 1000 steps with 2000 atoms Performance: 9.079 ns/day, 2.644 hours/ns, 105.077 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.331 | 9.331 | 9.331 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051043 | 0.051043 | 0.051043 | 0.0 | 0.54 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10345 | 0.10345 | 0.10345 | 0.0 | 1.09 Other | | 0.03127 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335960 ave 335960 max 335960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335960 Ave neighs/atom = 167.98 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.583251888468, Press = -0.358969440095974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -12629.36 -12629.36 -12694.848 -12694.848 253.44477 253.44477 31617.944 31617.944 1910.6529 1910.6529 114000 -12631.599 -12631.599 -12695.443 -12695.443 247.08053 247.08053 31652.424 31652.424 -1540.0911 -1540.0911 Loop time of 9.22296 on 1 procs for 1000 steps with 2000 atoms Performance: 9.368 ns/day, 2.562 hours/ns, 108.425 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0001 | 9.0001 | 9.0001 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031271 | 0.031271 | 0.031271 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18026 | 0.18026 | 0.18026 | 0.0 | 1.95 Other | | 0.01134 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335690 ave 335690 max 335690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335690 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.575734380591, Press = -0.531137375743188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -12631.599 -12631.599 -12695.443 -12695.443 247.08053 247.08053 31652.424 31652.424 -1540.0911 -1540.0911 115000 -12627.484 -12627.484 -12694.627 -12694.627 259.85348 259.85348 31656.186 31656.186 -1561.1707 -1561.1707 Loop time of 9.1349 on 1 procs for 1000 steps with 2000 atoms Performance: 9.458 ns/day, 2.537 hours/ns, 109.470 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9379 | 8.9379 | 8.9379 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051085 | 0.051085 | 0.051085 | 0.0 | 0.56 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1347 | 0.1347 | 0.1347 | 0.0 | 1.47 Other | | 0.01124 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335906 ave 335906 max 335906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335906 Ave neighs/atom = 167.953 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.569295056897, Press = -0.211879211257849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -12627.484 -12627.484 -12694.627 -12694.627 259.85348 259.85348 31656.186 31656.186 -1561.1707 -1561.1707 116000 -12628.892 -12628.892 -12694.129 -12694.129 252.47477 252.47477 31651.737 31651.737 -1156.5801 -1156.5801 Loop time of 8.80177 on 1 procs for 1000 steps with 2000 atoms Performance: 9.816 ns/day, 2.445 hours/ns, 113.614 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6564 | 8.6564 | 8.6564 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051138 | 0.051138 | 0.051138 | 0.0 | 0.58 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.082926 | 0.082926 | 0.082926 | 0.0 | 0.94 Other | | 0.01121 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335776 ave 335776 max 335776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335776 Ave neighs/atom = 167.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.588107081273, Press = -0.0347458333634542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -12628.892 -12628.892 -12694.129 -12694.129 252.47477 252.47477 31651.737 31651.737 -1156.5801 -1156.5801 117000 -12626.16 -12626.16 -12691.97 -12691.97 254.69272 254.69272 31637.314 31637.314 805.74129 805.74129 Loop time of 9.00638 on 1 procs for 1000 steps with 2000 atoms Performance: 9.593 ns/day, 2.502 hours/ns, 111.032 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8226 | 8.8226 | 8.8226 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031258 | 0.031258 | 0.031258 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12112 | 0.12112 | 0.12112 | 0.0 | 1.34 Other | | 0.0314 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335786 ave 335786 max 335786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335786 Ave neighs/atom = 167.893 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.587464438917, Press = 0.0153022378641061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -12626.16 -12626.16 -12691.97 -12691.97 254.69272 254.69272 31637.314 31637.314 805.74129 805.74129 118000 -12629.626 -12629.626 -12695.827 -12695.827 256.20493 256.20493 31611.955 31611.955 2015.4548 2015.4548 Loop time of 8.40778 on 1 procs for 1000 steps with 2000 atoms Performance: 10.276 ns/day, 2.335 hours/ns, 118.937 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1826 | 8.1826 | 8.1826 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091186 | 0.091186 | 0.091186 | 0.0 | 1.08 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12268 | 0.12268 | 0.12268 | 0.0 | 1.46 Other | | 0.01132 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335528 ave 335528 max 335528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335528 Ave neighs/atom = 167.764 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.596676856257, Press = -0.215526487127105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -12629.626 -12629.626 -12695.827 -12695.827 256.20493 256.20493 31611.955 31611.955 2015.4548 2015.4548 119000 -12625.712 -12625.712 -12693.232 -12693.232 261.30889 261.30889 31657.758 31657.758 -1250.4002 -1250.4002 Loop time of 7.91702 on 1 procs for 1000 steps with 2000 atoms Performance: 10.913 ns/day, 2.199 hours/ns, 126.310 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7533 | 7.7533 | 7.7533 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03074 | 0.03074 | 0.03074 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12198 | 0.12198 | 0.12198 | 0.0 | 1.54 Other | | 0.01098 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335928 ave 335928 max 335928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335928 Ave neighs/atom = 167.964 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.610204905254, Press = -0.363109567476774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -12625.712 -12625.712 -12693.232 -12693.232 261.30889 261.30889 31657.758 31657.758 -1250.4002 -1250.4002 120000 -12630.258 -12630.258 -12694.212 -12694.212 247.50867 247.50867 31650.476 31650.476 -1068.9669 -1068.9669 Loop time of 7.41491 on 1 procs for 1000 steps with 2000 atoms Performance: 11.652 ns/day, 2.060 hours/ns, 134.863 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1766 | 7.1766 | 7.1766 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062088 | 0.062088 | 0.062088 | 0.0 | 0.84 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16416 | 0.16416 | 0.16416 | 0.0 | 2.21 Other | | 0.012 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335506 ave 335506 max 335506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335506 Ave neighs/atom = 167.753 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.607393451712, Press = -0.0665749047402435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -12630.258 -12630.258 -12694.212 -12694.212 247.50867 247.50867 31650.476 31650.476 -1068.9669 -1068.9669 121000 -12628.652 -12628.652 -12693.2 -12693.2 249.8063 249.8063 31628.811 31628.811 962.73582 962.73582 Loop time of 9.05994 on 1 procs for 1000 steps with 2000 atoms Performance: 9.536 ns/day, 2.517 hours/ns, 110.376 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8121 | 8.8121 | 8.8121 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051743 | 0.051743 | 0.051743 | 0.0 | 0.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12458 | 0.12458 | 0.12458 | 0.0 | 1.38 Other | | 0.07153 | | | 0.79 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335794 ave 335794 max 335794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335794 Ave neighs/atom = 167.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.602919850697, Press = 0.070652833029237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -12628.652 -12628.652 -12693.2 -12693.2 249.8063 249.8063 31628.811 31628.811 962.73582 962.73582 122000 -12631.001 -12631.001 -12694.805 -12694.805 246.92609 246.92609 31617.939 31617.939 1798.2142 1798.2142 Loop time of 8.77019 on 1 procs for 1000 steps with 2000 atoms Performance: 9.852 ns/day, 2.436 hours/ns, 114.023 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5041 | 8.5041 | 8.5041 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091359 | 0.091359 | 0.091359 | 0.0 | 1.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16351 | 0.16351 | 0.16351 | 0.0 | 1.86 Other | | 0.01124 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335834 ave 335834 max 335834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335834 Ave neighs/atom = 167.917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.577150262965, Press = 0.0269045474950613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -12631.001 -12631.001 -12694.805 -12694.805 246.92609 246.92609 31617.939 31617.939 1798.2142 1798.2142 123000 -12628.924 -12628.924 -12695.951 -12695.951 259.4012 259.4012 31590.284 31590.284 4191.7254 4191.7254 Loop time of 8.66317 on 1 procs for 1000 steps with 2000 atoms Performance: 9.973 ns/day, 2.406 hours/ns, 115.431 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4174 | 8.4174 | 8.4174 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071302 | 0.071302 | 0.071302 | 0.0 | 0.82 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16325 | 0.16325 | 0.16325 | 0.0 | 1.88 Other | | 0.01123 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335746 ave 335746 max 335746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335746 Ave neighs/atom = 167.873 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.565814778551, Press = -0.232794767725488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -12628.924 -12628.924 -12695.951 -12695.951 259.4012 259.4012 31590.284 31590.284 4191.7254 4191.7254 124000 -12627.104 -12627.104 -12692.268 -12692.268 252.192 252.192 31640.887 31640.887 -108.55302 -108.55302 Loop time of 9.6831 on 1 procs for 1000 steps with 2000 atoms Performance: 8.923 ns/day, 2.690 hours/ns, 103.273 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4166 | 9.4166 | 9.4166 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051744 | 0.051744 | 0.051744 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20334 | 0.20334 | 0.20334 | 0.0 | 2.10 Other | | 0.01136 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335702 ave 335702 max 335702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335702 Ave neighs/atom = 167.851 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.56179769768, Press = -0.716265317565676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -12627.104 -12627.104 -12692.268 -12692.268 252.192 252.192 31640.887 31640.887 -108.55302 -108.55302 125000 -12630.376 -12630.376 -12694.193 -12694.193 246.97547 246.97547 31660.349 31660.349 -1896.6995 -1896.6995 Loop time of 9.29085 on 1 procs for 1000 steps with 2000 atoms Performance: 9.299 ns/day, 2.581 hours/ns, 107.633 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0748 | 9.0748 | 9.0748 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031317 | 0.031317 | 0.031317 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17349 | 0.17349 | 0.17349 | 0.0 | 1.87 Other | | 0.01125 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335898 ave 335898 max 335898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335898 Ave neighs/atom = 167.949 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.567774344349, Press = -0.355662161980914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -12630.376 -12630.376 -12694.193 -12694.193 246.97547 246.97547 31660.349 31660.349 -1896.6995 -1896.6995 126000 -12629.115 -12629.115 -12694.405 -12694.405 252.68252 252.68252 31647.455 31647.455 -797.82269 -797.82269 Loop time of 8.11976 on 1 procs for 1000 steps with 2000 atoms Performance: 10.641 ns/day, 2.255 hours/ns, 123.156 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8948 | 7.8948 | 7.8948 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031163 | 0.031163 | 0.031163 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16254 | 0.16254 | 0.16254 | 0.0 | 2.00 Other | | 0.03119 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335738 ave 335738 max 335738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335738 Ave neighs/atom = 167.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.572697903117, Press = -0.0368426209257193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -12629.115 -12629.115 -12694.405 -12694.405 252.68252 252.68252 31647.455 31647.455 -797.82269 -797.82269 127000 -12628.537 -12628.537 -12690.717 -12690.717 240.64309 240.64309 31632.502 31632.502 1111.1453 1111.1453 Loop time of 7.80128 on 1 procs for 1000 steps with 2000 atoms Performance: 11.075 ns/day, 2.167 hours/ns, 128.184 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6173 | 7.6173 | 7.6173 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030833 | 0.030833 | 0.030833 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14189 | 0.14189 | 0.14189 | 0.0 | 1.82 Other | | 0.01118 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335828 ave 335828 max 335828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335828 Ave neighs/atom = 167.914 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.562547478526, Press = -0.0772078648917887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -12628.537 -12628.537 -12690.717 -12690.717 240.64309 240.64309 31632.502 31632.502 1111.1453 1111.1453 128000 -12630.107 -12630.107 -12693.624 -12693.624 245.81714 245.81714 31630.435 31630.435 958.38336 958.38336 Loop time of 8.19873 on 1 procs for 1000 steps with 2000 atoms Performance: 10.538 ns/day, 2.277 hours/ns, 121.970 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.953 | 7.953 | 7.953 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11138 | 0.11138 | 0.11138 | 0.0 | 1.36 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.12309 | 0.12309 | 0.12309 | 0.0 | 1.50 Other | | 0.01127 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335588 ave 335588 max 335588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335588 Ave neighs/atom = 167.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.561993518411, Press = -0.321344143213938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -12630.107 -12630.107 -12693.624 -12693.624 245.81714 245.81714 31630.435 31630.435 958.38336 958.38336 129000 -12629.974 -12629.974 -12695.867 -12695.867 255.00989 255.00989 31656.029 31656.029 -1911.8199 -1911.8199 Loop time of 8.37252 on 1 procs for 1000 steps with 2000 atoms Performance: 10.319 ns/day, 2.326 hours/ns, 119.438 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.186 | 8.186 | 8.186 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031466 | 0.031466 | 0.031466 | 0.0 | 0.38 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12368 | 0.12368 | 0.12368 | 0.0 | 1.48 Other | | 0.03138 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335566 ave 335566 max 335566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335566 Ave neighs/atom = 167.783 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.537970299073, Press = -0.366191675502709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -12629.974 -12629.974 -12695.867 -12695.867 255.00989 255.00989 31656.029 31656.029 -1911.8199 -1911.8199 130000 -12625.522 -12625.522 -12691.356 -12691.356 254.78587 254.78587 31668.369 31668.369 -1828.7103 -1828.7103 Loop time of 9.65144 on 1 procs for 1000 steps with 2000 atoms Performance: 8.952 ns/day, 2.681 hours/ns, 103.612 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3855 | 9.3855 | 9.3855 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051289 | 0.051289 | 0.051289 | 0.0 | 0.53 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18327 | 0.18327 | 0.18327 | 0.0 | 1.90 Other | | 0.03132 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335844 ave 335844 max 335844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335844 Ave neighs/atom = 167.922 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.544259704815, Press = 0.0653537926968763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -12625.522 -12625.522 -12691.356 -12691.356 254.78587 254.78587 31668.369 31668.369 -1828.7103 -1828.7103 131000 -12628.74 -12628.74 -12696.044 -12696.044 260.47641 260.47641 31617.1 31617.1 1396.6258 1396.6258 Loop time of 9.23698 on 1 procs for 1000 steps with 2000 atoms Performance: 9.354 ns/day, 2.566 hours/ns, 108.260 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0508 | 9.0508 | 9.0508 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051483 | 0.051483 | 0.051483 | 0.0 | 0.56 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1235 | 0.1235 | 0.1235 | 0.0 | 1.34 Other | | 0.0112 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335142 ave 335142 max 335142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335142 Ave neighs/atom = 167.571 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.542877156445, Press = 0.248735433854019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -12628.74 -12628.74 -12696.044 -12696.044 260.47641 260.47641 31617.1 31617.1 1396.6258 1396.6258 132000 -12629.632 -12629.632 -12694.65 -12694.65 251.62913 251.62913 31625.393 31625.393 1272.4555 1272.4555 Loop time of 8.89818 on 1 procs for 1000 steps with 2000 atoms Performance: 9.710 ns/day, 2.472 hours/ns, 112.383 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.632 | 8.632 | 8.632 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071066 | 0.071066 | 0.071066 | 0.0 | 0.80 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14366 | 0.14366 | 0.14366 | 0.0 | 1.61 Other | | 0.05138 | | | 0.58 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335972 ave 335972 max 335972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335972 Ave neighs/atom = 167.986 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.55098380842, Press = -0.183443870948061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -12629.632 -12629.632 -12694.65 -12694.65 251.62913 251.62913 31625.393 31625.393 1272.4555 1272.4555 133000 -12625.81 -12625.81 -12694.932 -12694.932 267.51094 267.51094 31644.52 31644.52 -626.29761 -626.29761 Loop time of 8.39524 on 1 procs for 1000 steps with 2000 atoms Performance: 10.292 ns/day, 2.332 hours/ns, 119.115 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2095 | 8.2095 | 8.2095 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051257 | 0.051257 | 0.051257 | 0.0 | 0.61 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12315 | 0.12315 | 0.12315 | 0.0 | 1.47 Other | | 0.01126 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335686 ave 335686 max 335686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335686 Ave neighs/atom = 167.843 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.564580428363, Press = -0.349996672235253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -12625.81 -12625.81 -12694.932 -12694.932 267.51094 267.51094 31644.52 31644.52 -626.29761 -626.29761 134000 -12629.478 -12629.478 -12695.804 -12695.804 256.68842 256.68842 31646.724 31646.724 -910.07045 -910.07045 Loop time of 7.41022 on 1 procs for 1000 steps with 2000 atoms Performance: 11.660 ns/day, 2.058 hours/ns, 134.949 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1849 | 7.1849 | 7.1849 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050936 | 0.050936 | 0.050936 | 0.0 | 0.69 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14328 | 0.14328 | 0.14328 | 0.0 | 1.93 Other | | 0.03108 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335948 ave 335948 max 335948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335948 Ave neighs/atom = 167.974 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.56742130488, Press = -0.278449819087768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -12629.478 -12629.478 -12695.804 -12695.804 256.68842 256.68842 31646.724 31646.724 -910.07045 -910.07045 135000 -12627.96 -12627.96 -12692.366 -12692.366 249.25959 249.25959 31666.28 31666.28 -1870.1733 -1870.1733 Loop time of 8.37256 on 1 procs for 1000 steps with 2000 atoms Performance: 10.319 ns/day, 2.326 hours/ns, 119.438 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1861 | 8.1861 | 8.1861 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051432 | 0.051432 | 0.051432 | 0.0 | 0.61 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12384 | 0.12384 | 0.12384 | 0.0 | 1.48 Other | | 0.01115 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335874 ave 335874 max 335874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335874 Ave neighs/atom = 167.937 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.577445888778, Press = -0.0915731813049307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -12627.96 -12627.96 -12692.366 -12692.366 249.25959 249.25959 31666.28 31666.28 -1870.1733 -1870.1733 136000 -12629.749 -12629.749 -12694.418 -12694.418 250.27765 250.27765 31640.604 31640.604 -53.928515 -53.928515 Loop time of 10.2659 on 1 procs for 1000 steps with 2000 atoms Performance: 8.416 ns/day, 2.852 hours/ns, 97.410 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9481 | 9.9481 | 9.9481 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092027 | 0.092027 | 0.092027 | 0.0 | 0.90 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16409 | 0.16409 | 0.16409 | 0.0 | 1.60 Other | | 0.06166 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335382 ave 335382 max 335382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335382 Ave neighs/atom = 167.691 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.57143493633, Press = 0.109025834085979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -12629.749 -12629.749 -12694.418 -12694.418 250.27765 250.27765 31640.604 31640.604 -53.928515 -53.928515 137000 -12628.722 -12628.722 -12693.557 -12693.557 250.91835 250.91835 31612.916 31612.916 2348.0026 2348.0026 Loop time of 9.64327 on 1 procs for 1000 steps with 2000 atoms Performance: 8.960 ns/day, 2.679 hours/ns, 103.699 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3944 | 9.3944 | 9.3944 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072201 | 0.072201 | 0.072201 | 0.0 | 0.75 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14509 | 0.14509 | 0.14509 | 0.0 | 1.50 Other | | 0.03158 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335750 ave 335750 max 335750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335750 Ave neighs/atom = 167.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.569947115653, Press = -0.157198123603532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -12628.722 -12628.722 -12693.557 -12693.557 250.91835 250.91835 31612.916 31612.916 2348.0026 2348.0026 138000 -12626.538 -12626.538 -12691.266 -12691.266 250.50381 250.50381 31625.035 31625.035 1524.8406 1524.8406 Loop time of 10.5944 on 1 procs for 1000 steps with 2000 atoms Performance: 8.155 ns/day, 2.943 hours/ns, 94.390 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.345 | 10.345 | 10.345 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052144 | 0.052144 | 0.052144 | 0.0 | 0.49 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16581 | 0.16581 | 0.16581 | 0.0 | 1.57 Other | | 0.03178 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335798 ave 335798 max 335798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335798 Ave neighs/atom = 167.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.56849178851, Press = -0.304554656560685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -12626.538 -12626.538 -12691.266 -12691.266 250.50381 250.50381 31625.035 31625.035 1524.8406 1524.8406 139000 -12629.957 -12629.957 -12695.026 -12695.026 251.82518 251.82518 31650.306 31650.306 -1121.5491 -1121.5491 Loop time of 10.3857 on 1 procs for 1000 steps with 2000 atoms Performance: 8.319 ns/day, 2.885 hours/ns, 96.286 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.083 | 10.083 | 10.083 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085879 | 0.085879 | 0.085879 | 0.0 | 0.83 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20472 | 0.20472 | 0.20472 | 0.0 | 1.97 Other | | 0.01166 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335866 ave 335866 max 335866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335866 Ave neighs/atom = 167.933 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.577128154636, Press = -0.519697901710991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -12629.957 -12629.957 -12695.026 -12695.026 251.82518 251.82518 31650.306 31650.306 -1121.5491 -1121.5491 140000 -12625.326 -12625.326 -12692.676 -12692.676 260.64959 260.64959 31722.303 31722.303 -6997.996 -6997.996 Loop time of 10.6071 on 1 procs for 1000 steps with 2000 atoms Performance: 8.146 ns/day, 2.946 hours/ns, 94.277 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.398 | 10.398 | 10.398 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031871 | 0.031871 | 0.031871 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14594 | 0.14594 | 0.14594 | 0.0 | 1.38 Other | | 0.03165 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335708 ave 335708 max 335708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335708 Ave neighs/atom = 167.854 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.587330974039, Press = -0.310800453284131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -12625.326 -12625.326 -12692.676 -12692.676 260.64959 260.64959 31722.303 31722.303 -6997.996 -6997.996 141000 -12628.982 -12628.982 -12695.178 -12695.178 256.18633 256.18633 31649.46 31649.46 -792.21467 -792.21467 Loop time of 9.94529 on 1 procs for 1000 steps with 2000 atoms Performance: 8.688 ns/day, 2.763 hours/ns, 100.550 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6555 | 9.6555 | 9.6555 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072081 | 0.072081 | 0.072081 | 0.0 | 0.72 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18596 | 0.18596 | 0.18596 | 0.0 | 1.87 Other | | 0.03177 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335774 ave 335774 max 335774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335774 Ave neighs/atom = 167.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.593638678012, Press = 0.196784650383532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -12628.982 -12628.982 -12695.178 -12695.178 256.18633 256.18633 31649.46 31649.46 -792.21467 -792.21467 142000 -12632.358 -12632.358 -12696.12 -12696.12 246.7661 246.7661 31607.421 31607.421 2253.8264 2253.8264 Loop time of 9.81606 on 1 procs for 1000 steps with 2000 atoms Performance: 8.802 ns/day, 2.727 hours/ns, 101.874 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6479 | 9.6479 | 9.6479 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05143 | 0.05143 | 0.05143 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10505 | 0.10505 | 0.10505 | 0.0 | 1.07 Other | | 0.01163 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335612 ave 335612 max 335612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335612 Ave neighs/atom = 167.806 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.590704085799, Press = 0.000318393319640093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -12632.358 -12632.358 -12696.12 -12696.12 246.7661 246.7661 31607.421 31607.421 2253.8264 2253.8264 143000 -12627.581 -12627.581 -12693.219 -12693.219 254.0231 254.0231 31627.728 31627.728 1206.0938 1206.0938 Loop time of 10.8719 on 1 procs for 1000 steps with 2000 atoms Performance: 7.947 ns/day, 3.020 hours/ns, 91.980 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.633 | 10.633 | 10.633 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071816 | 0.071816 | 0.071816 | 0.0 | 0.66 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15545 | 0.15545 | 0.15545 | 0.0 | 1.43 Other | | 0.01164 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335936 ave 335936 max 335936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335936 Ave neighs/atom = 167.968 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.581719604562, Press = -0.271184494474404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -12627.581 -12627.581 -12693.219 -12693.219 254.0231 254.0231 31627.728 31627.728 1206.0938 1206.0938 144000 -12630.314 -12630.314 -12695.375 -12695.375 251.79185 251.79185 31647.414 31647.414 -1087.9878 -1087.9878 Loop time of 10.7671 on 1 procs for 1000 steps with 2000 atoms Performance: 8.024 ns/day, 2.991 hours/ns, 92.876 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.455 | 10.455 | 10.455 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073676 | 0.073676 | 0.073676 | 0.0 | 0.68 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20685 | 0.20685 | 0.20685 | 0.0 | 1.92 Other | | 0.03184 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335808 ave 335808 max 335808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335808 Ave neighs/atom = 167.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.587867408401, Press = -0.365207880856794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -12630.314 -12630.314 -12695.375 -12695.375 251.79185 251.79185 31647.414 31647.414 -1087.9878 -1087.9878 145000 -12629.596 -12629.596 -12695.177 -12695.177 253.80245 253.80245 31653.111 31653.111 -1432.8237 -1432.8237 Loop time of 10.4057 on 1 procs for 1000 steps with 2000 atoms Performance: 8.303 ns/day, 2.890 hours/ns, 96.101 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.197 | 10.197 | 10.197 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072088 | 0.072088 | 0.072088 | 0.0 | 0.69 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12465 | 0.12465 | 0.12465 | 0.0 | 1.20 Other | | 0.01175 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335874 ave 335874 max 335874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335874 Ave neighs/atom = 167.937 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.591660444481, Press = -0.121650929943756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -12629.596 -12629.596 -12695.177 -12695.177 253.80245 253.80245 31653.111 31653.111 -1432.8237 -1432.8237 146000 -12626.854 -12626.854 -12692.411 -12692.411 253.7124 253.7124 31647.788 31647.788 -562.58369 -562.58369 Loop time of 10.2712 on 1 procs for 1000 steps with 2000 atoms Performance: 8.412 ns/day, 2.853 hours/ns, 97.359 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9211 | 9.9211 | 9.9211 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14248 | 0.14248 | 0.14248 | 0.0 | 1.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19582 | 0.19582 | 0.19582 | 0.0 | 1.91 Other | | 0.0118 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335890 ave 335890 max 335890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335890 Ave neighs/atom = 167.945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.598913503927, Press = 0.13369088907226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -12626.854 -12626.854 -12692.411 -12692.411 253.7124 253.7124 31647.788 31647.788 -562.58369 -562.58369 147000 -12630.796 -12630.796 -12694.719 -12694.719 247.38527 247.38527 31605.42 31605.42 2594.2315 2594.2315 Loop time of 10.3198 on 1 procs for 1000 steps with 2000 atoms Performance: 8.372 ns/day, 2.867 hours/ns, 96.902 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.051 | 10.051 | 10.051 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031862 | 0.031862 | 0.031862 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2253 | 0.2253 | 0.2253 | 0.0 | 2.18 Other | | 0.01162 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335772 ave 335772 max 335772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335772 Ave neighs/atom = 167.886 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.604410798167, Press = 0.106475308394432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -12630.796 -12630.796 -12694.719 -12694.719 247.38527 247.38527 31605.42 31605.42 2594.2315 2594.2315 148000 -12627.288 -12627.288 -12693.164 -12693.164 254.94563 254.94563 31612.041 31612.041 2425.1708 2425.1708 Loop time of 9.49644 on 1 procs for 1000 steps with 2000 atoms Performance: 9.098 ns/day, 2.638 hours/ns, 105.303 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.288 | 9.288 | 9.288 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072152 | 0.072152 | 0.072152 | 0.0 | 0.76 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10471 | 0.10471 | 0.10471 | 0.0 | 1.10 Other | | 0.03161 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335978 ave 335978 max 335978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335978 Ave neighs/atom = 167.989 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.611717132459, Press = -0.260330524632628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -12627.288 -12627.288 -12693.164 -12693.164 254.94563 254.94563 31612.041 31612.041 2425.1708 2425.1708 149000 -12630.396 -12630.396 -12695.005 -12695.005 250.04408 250.04408 31647.757 31647.757 -1088.2729 -1088.2729 Loop time of 10.6591 on 1 procs for 1000 steps with 2000 atoms Performance: 8.106 ns/day, 2.961 hours/ns, 93.816 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.33 | 10.33 | 10.33 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07198 | 0.07198 | 0.07198 | 0.0 | 0.68 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20573 | 0.20573 | 0.20573 | 0.0 | 1.93 Other | | 0.05167 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335912 ave 335912 max 335912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335912 Ave neighs/atom = 167.956 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.620301898488, Press = -0.286723839643104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -12630.396 -12630.396 -12695.005 -12695.005 250.04408 250.04408 31647.757 31647.757 -1088.2729 -1088.2729 150000 -12627.829 -12627.829 -12694.442 -12694.442 257.79824 257.79824 31645.893 31645.893 -836.16746 -836.16746 Loop time of 9.89308 on 1 procs for 1000 steps with 2000 atoms Performance: 8.733 ns/day, 2.748 hours/ns, 101.081 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6943 | 9.6943 | 9.6943 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051546 | 0.051546 | 0.051546 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13572 | 0.13572 | 0.13572 | 0.0 | 1.37 Other | | 0.01147 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335872 ave 335872 max 335872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335872 Ave neighs/atom = 167.936 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.622018378993, Press = -0.0308277504648553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -12627.829 -12627.829 -12694.442 -12694.442 257.79824 257.79824 31645.893 31645.893 -836.16746 -836.16746 151000 -12629.531 -12629.531 -12694.046 -12694.046 249.67986 249.67986 31616.582 31616.582 1716.7807 1716.7807 Loop time of 9.65005 on 1 procs for 1000 steps with 2000 atoms Performance: 8.953 ns/day, 2.681 hours/ns, 103.626 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4227 | 9.4227 | 9.4227 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051386 | 0.051386 | 0.051386 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12464 | 0.12464 | 0.12464 | 0.0 | 1.29 Other | | 0.0513 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335868 ave 335868 max 335868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335868 Ave neighs/atom = 167.934 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.617433915493, Press = -0.107524710646973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -12629.531 -12629.531 -12694.046 -12694.046 249.67986 249.67986 31616.582 31616.582 1716.7807 1716.7807 152000 -12627.672 -12627.672 -12693.57 -12693.57 255.0333 255.0333 31634.59 31634.59 425.47154 425.47154 Loop time of 9.80795 on 1 procs for 1000 steps with 2000 atoms Performance: 8.809 ns/day, 2.724 hours/ns, 101.958 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5187 | 9.5187 | 9.5187 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03165 | 0.03165 | 0.03165 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22598 | 0.22598 | 0.22598 | 0.0 | 2.30 Other | | 0.03156 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335944 ave 335944 max 335944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335944 Ave neighs/atom = 167.972 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.62072192068, Press = -0.280611030686111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -12627.672 -12627.672 -12693.57 -12693.57 255.0333 255.0333 31634.59 31634.59 425.47154 425.47154 153000 -12626.26 -12626.26 -12691.955 -12691.955 254.24676 254.24676 31659.748 31659.748 -1641.0634 -1641.0634 Loop time of 9.75393 on 1 procs for 1000 steps with 2000 atoms Performance: 8.858 ns/day, 2.709 hours/ns, 102.523 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4255 | 9.4255 | 9.4255 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091776 | 0.091776 | 0.091776 | 0.0 | 0.94 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20515 | 0.20515 | 0.20515 | 0.0 | 2.10 Other | | 0.0315 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335866 ave 335866 max 335866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335866 Ave neighs/atom = 167.933 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.622993758964, Press = -0.250055221886127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -12626.26 -12626.26 -12691.955 -12691.955 254.24676 254.24676 31659.748 31659.748 -1641.0634 -1641.0634 154000 -12630.776 -12630.776 -12693.473 -12693.473 242.64337 242.64337 31645.536 31645.536 -521.67894 -521.67894 Loop time of 9.61435 on 1 procs for 1000 steps with 2000 atoms Performance: 8.987 ns/day, 2.671 hours/ns, 104.011 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4266 | 9.4266 | 9.4266 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051298 | 0.051298 | 0.051298 | 0.0 | 0.53 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10488 | 0.10488 | 0.10488 | 0.0 | 1.09 Other | | 0.03156 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335898 ave 335898 max 335898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335898 Ave neighs/atom = 167.949 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.633906262478, Press = -0.0841644386617767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -12630.776 -12630.776 -12693.473 -12693.473 242.64337 242.64337 31645.536 31645.536 -521.67894 -521.67894 155000 -12626.779 -12626.779 -12692.822 -12692.822 255.5918 255.5918 31643.336 31643.336 -294.49915 -294.49915 Loop time of 9.79578 on 1 procs for 1000 steps with 2000 atoms Performance: 8.820 ns/day, 2.721 hours/ns, 102.085 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5259 | 9.5259 | 9.5259 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062008 | 0.062008 | 0.062008 | 0.0 | 0.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19615 | 0.19615 | 0.19615 | 0.0 | 2.00 Other | | 0.01165 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335740 ave 335740 max 335740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335740 Ave neighs/atom = 167.87 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.634705391977, Press = -0.208971820565602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -12626.779 -12626.779 -12692.822 -12692.822 255.5918 255.5918 31643.336 31643.336 -294.49915 -294.49915 156000 -12626.202 -12626.202 -12692.757 -12692.757 257.5752 257.5752 31654.769 31654.769 -1223.875 -1223.875 Loop time of 9.78012 on 1 procs for 1000 steps with 2000 atoms Performance: 8.834 ns/day, 2.717 hours/ns, 102.248 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4308 | 9.4308 | 9.4308 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11204 | 0.11204 | 0.11204 | 0.0 | 1.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18564 | 0.18564 | 0.18564 | 0.0 | 1.90 Other | | 0.05163 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335840 ave 335840 max 335840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335840 Ave neighs/atom = 167.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.636719496734, Press = -0.217953772768396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -12626.202 -12626.202 -12692.757 -12692.757 257.5752 257.5752 31654.769 31654.769 -1223.875 -1223.875 157000 -12630.516 -12630.516 -12695.744 -12695.744 252.43926 252.43926 31639.217 31639.217 -374.82812 -374.82812 Loop time of 9.78941 on 1 procs for 1000 steps with 2000 atoms Performance: 8.826 ns/day, 2.719 hours/ns, 102.151 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6002 | 9.6002 | 9.6002 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072165 | 0.072165 | 0.072165 | 0.0 | 0.74 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1055 | 0.1055 | 0.1055 | 0.0 | 1.08 Other | | 0.0115 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335880 ave 335880 max 335880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335880 Ave neighs/atom = 167.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.638655178669, Press = -0.134123485670931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -12630.516 -12630.516 -12695.744 -12695.744 252.43926 252.43926 31639.217 31639.217 -374.82812 -374.82812 158000 -12625.09 -12625.09 -12691.011 -12691.011 255.11924 255.11924 31628.534 31628.534 1287.5586 1287.5586 Loop time of 9.73535 on 1 procs for 1000 steps with 2000 atoms Performance: 8.875 ns/day, 2.704 hours/ns, 102.718 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4564 | 9.4564 | 9.4564 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051681 | 0.051681 | 0.051681 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21553 | 0.21553 | 0.21553 | 0.0 | 2.21 Other | | 0.01172 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335850 ave 335850 max 335850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335850 Ave neighs/atom = 167.925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.645090237391, Press = -0.0655746848912609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -12625.09 -12625.09 -12691.011 -12691.011 255.11924 255.11924 31628.534 31628.534 1287.5586 1287.5586 159000 -12629.137 -12629.137 -12695.261 -12695.261 255.9045 255.9045 31615.689 31615.689 2016.6299 2016.6299 Loop time of 9.7775 on 1 procs for 1000 steps with 2000 atoms Performance: 8.837 ns/day, 2.716 hours/ns, 102.276 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5478 | 9.5478 | 9.5478 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051798 | 0.051798 | 0.051798 | 0.0 | 0.53 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16628 | 0.16628 | 0.16628 | 0.0 | 1.70 Other | | 0.01158 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335826 ave 335826 max 335826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335826 Ave neighs/atom = 167.913 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.647390054929, Press = -0.273711322509264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -12629.137 -12629.137 -12695.261 -12695.261 255.9045 255.9045 31615.689 31615.689 2016.6299 2016.6299 160000 -12625.597 -12625.597 -12693.456 -12693.456 262.62224 262.62224 31648.393 31648.393 -820.45227 -820.45227 Loop time of 9.73887 on 1 procs for 1000 steps with 2000 atoms Performance: 8.872 ns/day, 2.705 hours/ns, 102.681 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5499 | 9.5499 | 9.5499 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051818 | 0.051818 | 0.051818 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10555 | 0.10555 | 0.10555 | 0.0 | 1.08 Other | | 0.03155 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335652 ave 335652 max 335652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335652 Ave neighs/atom = 167.826 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.656793930515, Press = -0.376435116982393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -12625.597 -12625.597 -12693.456 -12693.456 262.62224 262.62224 31648.393 31648.393 -820.45227 -820.45227 161000 -12629.178 -12629.178 -12694.666 -12694.666 253.44786 253.44786 31649.068 31649.068 -885.48601 -885.48601 Loop time of 9.77608 on 1 procs for 1000 steps with 2000 atoms Performance: 8.838 ns/day, 2.716 hours/ns, 102.290 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5667 | 9.5667 | 9.5667 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091934 | 0.091934 | 0.091934 | 0.0 | 0.94 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10593 | 0.10593 | 0.10593 | 0.0 | 1.08 Other | | 0.01152 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335896 ave 335896 max 335896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335896 Ave neighs/atom = 167.948 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.658718542406, Press = -0.0730827879906714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -12629.178 -12629.178 -12694.666 -12694.666 253.44786 253.44786 31649.068 31649.068 -885.48601 -885.48601 162000 -12629.189 -12629.189 -12695.04 -12695.04 254.84956 254.84956 31636.505 31636.505 -39.483602 -39.483602 Loop time of 9.71339 on 1 procs for 1000 steps with 2000 atoms Performance: 8.895 ns/day, 2.698 hours/ns, 102.951 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5042 | 9.5042 | 9.5042 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031821 | 0.031821 | 0.031821 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14569 | 0.14569 | 0.14569 | 0.0 | 1.50 Other | | 0.03164 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335614 ave 335614 max 335614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335614 Ave neighs/atom = 167.807 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.672440039163, Press = -0.0226652531412155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -12629.189 -12629.189 -12695.04 -12695.04 254.84956 254.84956 31636.505 31636.505 -39.483602 -39.483602 163000 -12626.762 -12626.762 -12691.575 -12691.575 250.83132 250.83132 31597.542 31597.542 4304.2517 4304.2517 Loop time of 9.68924 on 1 procs for 1000 steps with 2000 atoms Performance: 8.917 ns/day, 2.691 hours/ns, 103.207 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5013 | 9.5013 | 9.5013 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031646 | 0.031646 | 0.031646 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14477 | 0.14477 | 0.14477 | 0.0 | 1.49 Other | | 0.01149 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335932 ave 335932 max 335932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335932 Ave neighs/atom = 167.966 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.669917567078, Press = -0.14926194030851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -12626.762 -12626.762 -12691.575 -12691.575 250.83132 250.83132 31597.542 31597.542 4304.2517 4304.2517 164000 -12630.541 -12630.541 -12695.416 -12695.416 251.07254 251.07254 31629.924 31629.924 400.68395 400.68395 Loop time of 9.79373 on 1 procs for 1000 steps with 2000 atoms Performance: 8.822 ns/day, 2.720 hours/ns, 102.106 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5341 | 9.5341 | 9.5341 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14232 | 0.14232 | 0.14232 | 0.0 | 1.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1058 | 0.1058 | 0.1058 | 0.0 | 1.08 Other | | 0.01151 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335458 ave 335458 max 335458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335458 Ave neighs/atom = 167.729 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.665679247668, Press = -0.487992074170507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -12630.541 -12630.541 -12695.416 -12695.416 251.07254 251.07254 31629.924 31629.924 400.68395 400.68395 165000 -12627.2 -12627.2 -12691.768 -12691.768 249.88465 249.88465 31657.827 31657.827 -1243.3573 -1243.3573 Loop time of 9.73871 on 1 procs for 1000 steps with 2000 atoms Performance: 8.872 ns/day, 2.705 hours/ns, 102.683 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4705 | 9.4705 | 9.4705 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031695 | 0.031695 | 0.031695 | 0.0 | 0.33 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.22493 | 0.22493 | 0.22493 | 0.0 | 2.31 Other | | 0.01154 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335930 ave 335930 max 335930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335930 Ave neighs/atom = 167.965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.649614595206, Press = -0.318034183867769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -12627.2 -12627.2 -12691.768 -12691.768 249.88465 249.88465 31657.827 31657.827 -1243.3573 -1243.3573 166000 -12630.18 -12630.18 -12693.682 -12693.682 245.76155 245.76155 31644.801 31644.801 -766.42409 -766.42409 Loop time of 9.77531 on 1 procs for 1000 steps with 2000 atoms Performance: 8.839 ns/day, 2.715 hours/ns, 102.299 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5456 | 9.5456 | 9.5456 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051876 | 0.051876 | 0.051876 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16633 | 0.16633 | 0.16633 | 0.0 | 1.70 Other | | 0.01149 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335510 ave 335510 max 335510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335510 Ave neighs/atom = 167.755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.656106694476, Press = -0.0778915681070574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -12630.18 -12630.18 -12693.682 -12693.682 245.76155 245.76155 31644.801 31644.801 -766.42409 -766.42409 167000 -12629.722 -12629.722 -12696.207 -12696.207 257.30662 257.30662 31643.582 31643.582 -450.36676 -450.36676 Loop time of 9.7407 on 1 procs for 1000 steps with 2000 atoms Performance: 8.870 ns/day, 2.706 hours/ns, 102.662 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5717 | 9.5717 | 9.5717 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031703 | 0.031703 | 0.031703 | 0.0 | 0.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12571 | 0.12571 | 0.12571 | 0.0 | 1.29 Other | | 0.01153 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335928 ave 335928 max 335928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335928 Ave neighs/atom = 167.964 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.658074188036, Press = 0.0133255427102536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -12629.722 -12629.722 -12696.207 -12696.207 257.30662 257.30662 31643.582 31643.582 -450.36676 -450.36676 168000 -12630.397 -12630.397 -12695.851 -12695.851 253.31288 253.31288 31607.039 31607.039 2309.1632 2309.1632 Loop time of 9.69528 on 1 procs for 1000 steps with 2000 atoms Performance: 8.912 ns/day, 2.693 hours/ns, 103.143 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5266 | 9.5266 | 9.5266 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051554 | 0.051554 | 0.051554 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10567 | 0.10567 | 0.10567 | 0.0 | 1.09 Other | | 0.01148 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335466 ave 335466 max 335466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335466 Ave neighs/atom = 167.733 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.639340844417, Press = 0.066012658980589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -12630.397 -12630.397 -12695.851 -12695.851 253.31288 253.31288 31607.039 31607.039 2309.1632 2309.1632 169000 -12629.471 -12629.471 -12694.147 -12694.147 250.30097 250.30097 31611.146 31611.146 2519.4654 2519.4654 Loop time of 9.74505 on 1 procs for 1000 steps with 2000 atoms Performance: 8.866 ns/day, 2.707 hours/ns, 102.616 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4877 | 9.4877 | 9.4877 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031656 | 0.031656 | 0.031656 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17418 | 0.17418 | 0.17418 | 0.0 | 1.79 Other | | 0.05148 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335978 ave 335978 max 335978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335978 Ave neighs/atom = 167.989 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.636847282157, Press = -0.389055888307079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -12629.471 -12629.471 -12694.147 -12694.147 250.30097 250.30097 31611.146 31611.146 2519.4654 2519.4654 170000 -12628.076 -12628.076 -12694.281 -12694.281 256.2215 256.2215 31646.038 31646.038 -625.35324 -625.35324 Loop time of 9.63365 on 1 procs for 1000 steps with 2000 atoms Performance: 8.969 ns/day, 2.676 hours/ns, 103.803 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3263 | 9.3263 | 9.3263 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091422 | 0.091422 | 0.091422 | 0.0 | 0.95 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20468 | 0.20468 | 0.20468 | 0.0 | 2.12 Other | | 0.01122 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335768 ave 335768 max 335768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335768 Ave neighs/atom = 167.884 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.635379330374, Press = -0.382474859202176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -12628.076 -12628.076 -12694.281 -12694.281 256.2215 256.2215 31646.038 31646.038 -625.35324 -625.35324 171000 -12629.116 -12629.116 -12694.887 -12694.887 254.54324 254.54324 31656.402 31656.402 -1501.4412 -1501.4412 Loop time of 9.7517 on 1 procs for 1000 steps with 2000 atoms Performance: 8.860 ns/day, 2.709 hours/ns, 102.546 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3824 | 9.3824 | 9.3824 | 0.0 | 96.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091918 | 0.091918 | 0.091918 | 0.0 | 0.94 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24572 | 0.24572 | 0.24572 | 0.0 | 2.52 Other | | 0.03166 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335730 ave 335730 max 335730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335730 Ave neighs/atom = 167.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.635443637215, Press = -0.196480534912647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -12629.116 -12629.116 -12694.887 -12694.887 254.54324 254.54324 31656.402 31656.402 -1501.4412 -1501.4412 172000 -12632.614 -12632.614 -12695.205 -12695.205 242.23375 242.23375 31641.951 31641.951 -606.63117 -606.63117 Loop time of 9.22046 on 1 procs for 1000 steps with 2000 atoms Performance: 9.370 ns/day, 2.561 hours/ns, 108.454 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9476 | 8.9476 | 8.9476 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08315 | 0.08315 | 0.08315 | 0.0 | 0.90 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.17795 | 0.17795 | 0.17795 | 0.0 | 1.93 Other | | 0.01171 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335602 ave 335602 max 335602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335602 Ave neighs/atom = 167.801 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.628914572172, Press = -0.0689812443891732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -12632.614 -12632.614 -12695.205 -12695.205 242.23375 242.23375 31641.951 31641.951 -606.63117 -606.63117 173000 -12627.823 -12627.823 -12692.997 -12692.997 252.23011 252.23011 31618.191 31618.191 2207.6363 2207.6363 Loop time of 9.67969 on 1 procs for 1000 steps with 2000 atoms Performance: 8.926 ns/day, 2.689 hours/ns, 103.309 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3488 | 9.3488 | 9.3488 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10787 | 0.10787 | 0.10787 | 0.0 | 1.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19163 | 0.19163 | 0.19163 | 0.0 | 1.98 Other | | 0.0314 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335912 ave 335912 max 335912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335912 Ave neighs/atom = 167.956 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.621971262749, Press = 0.0413946978833265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -12627.823 -12627.823 -12692.997 -12692.997 252.23011 252.23011 31618.191 31618.191 2207.6363 2207.6363 174000 -12629.776 -12629.776 -12695.947 -12695.947 256.08908 256.08908 31594.883 31594.883 3714.9827 3714.9827 Loop time of 8.8022 on 1 procs for 1000 steps with 2000 atoms Performance: 9.816 ns/day, 2.445 hours/ns, 113.608 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5344 | 8.5344 | 8.5344 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051652 | 0.051652 | 0.051652 | 0.0 | 0.59 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20463 | 0.20463 | 0.20463 | 0.0 | 2.32 Other | | 0.01148 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335414 ave 335414 max 335414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335414 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.606601066657, Press = -0.343850053542256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -12629.776 -12629.776 -12695.947 -12695.947 256.08908 256.08908 31594.883 31594.883 3714.9827 3714.9827 175000 -12628.292 -12628.292 -12693.424 -12693.424 252.06835 252.06835 31652.385 31652.385 -1133.4883 -1133.4883 Loop time of 8.87008 on 1 procs for 1000 steps with 2000 atoms Performance: 9.741 ns/day, 2.464 hours/ns, 112.739 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5929 | 8.5929 | 8.5929 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070868 | 0.070868 | 0.070868 | 0.0 | 0.80 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19479 | 0.19479 | 0.19479 | 0.0 | 2.20 Other | | 0.01145 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335876 ave 335876 max 335876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335876 Ave neighs/atom = 167.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.607291349707, Press = -0.430870559238296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -12628.292 -12628.292 -12693.424 -12693.424 252.06835 252.06835 31652.385 31652.385 -1133.4883 -1133.4883 176000 -12628.674 -12628.674 -12695.372 -12695.372 258.12726 258.12726 31649.185 31649.185 -1097.8351 -1097.8351 Loop time of 9.32677 on 1 procs for 1000 steps with 2000 atoms Performance: 9.264 ns/day, 2.591 hours/ns, 107.218 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0568 | 9.0568 | 9.0568 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051962 | 0.051962 | 0.051962 | 0.0 | 0.56 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1864 | 0.1864 | 0.1864 | 0.0 | 2.00 Other | | 0.03157 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335772 ave 335772 max 335772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335772 Ave neighs/atom = 167.886 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.606552444899, Press = -0.143206190841491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -12628.674 -12628.674 -12695.372 -12695.372 258.12726 258.12726 31649.185 31649.185 -1097.8351 -1097.8351 177000 -12625.767 -12625.767 -12692.775 -12692.775 259.32744 259.32744 31639.504 31639.504 130.25859 130.25859 Loop time of 9.74215 on 1 procs for 1000 steps with 2000 atoms Performance: 8.869 ns/day, 2.706 hours/ns, 102.647 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5138 | 9.5138 | 9.5138 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05193 | 0.05193 | 0.05193 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16489 | 0.16489 | 0.16489 | 0.0 | 1.69 Other | | 0.01154 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335822 ave 335822 max 335822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335822 Ave neighs/atom = 167.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.620933664227, Press = -0.132580698484765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -12625.767 -12625.767 -12692.775 -12692.775 259.32744 259.32744 31639.504 31639.504 130.25859 130.25859 178000 -12629.831 -12629.831 -12694.148 -12694.148 248.91574 248.91574 31623.935 31623.935 1223.8418 1223.8418 Loop time of 8.3326 on 1 procs for 1000 steps with 2000 atoms Performance: 10.369 ns/day, 2.315 hours/ns, 120.011 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1429 | 8.1429 | 8.1429 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031866 | 0.031866 | 0.031866 | 0.0 | 0.38 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14465 | 0.14465 | 0.14465 | 0.0 | 1.74 Other | | 0.0132 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335844 ave 335844 max 335844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335844 Ave neighs/atom = 167.922 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.623873338936, Press = -0.209992739680575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -12629.831 -12629.831 -12694.148 -12694.148 248.91574 248.91574 31623.935 31623.935 1223.8418 1223.8418 179000 -12627.823 -12627.823 -12693.512 -12693.512 254.22233 254.22233 31658.544 31658.544 -1609.7466 -1609.7466 Loop time of 9.24266 on 1 procs for 1000 steps with 2000 atoms Performance: 9.348 ns/day, 2.567 hours/ns, 108.194 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0143 | 9.0143 | 9.0143 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051648 | 0.051648 | 0.051648 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1653 | 0.1653 | 0.1653 | 0.0 | 1.79 Other | | 0.01141 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335806 ave 335806 max 335806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335806 Ave neighs/atom = 167.903 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.614944002655, Press = -0.445608358446882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -12627.823 -12627.823 -12693.512 -12693.512 254.22233 254.22233 31658.544 31658.544 -1609.7466 -1609.7466 180000 -12629.787 -12629.787 -12693.202 -12693.202 245.42233 245.42233 31681.64 31681.64 -3743.1873 -3743.1873 Loop time of 7.86604 on 1 procs for 1000 steps with 2000 atoms Performance: 10.984 ns/day, 2.185 hours/ns, 127.129 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6667 | 7.6667 | 7.6667 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031606 | 0.031606 | 0.031606 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15608 | 0.15608 | 0.15608 | 0.0 | 1.98 Other | | 0.01162 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335796 ave 335796 max 335796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335796 Ave neighs/atom = 167.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.613430535715, Press = -0.183569366579812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -12629.787 -12629.787 -12693.202 -12693.202 245.42233 245.42233 31681.64 31681.64 -3743.1873 -3743.1873 181000 -12630.437 -12630.437 -12695.294 -12695.294 251.00156 251.00156 31647.856 31647.856 -962.23775 -962.23775 Loop time of 9.68335 on 1 procs for 1000 steps with 2000 atoms Performance: 8.923 ns/day, 2.690 hours/ns, 103.270 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4759 | 9.4759 | 9.4759 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051475 | 0.051475 | 0.051475 | 0.0 | 0.53 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14454 | 0.14454 | 0.14454 | 0.0 | 1.49 Other | | 0.01139 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335774 ave 335774 max 335774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335774 Ave neighs/atom = 167.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.610578754851, Press = 0.0582163104343119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -12630.437 -12630.437 -12695.294 -12695.294 251.00156 251.00156 31647.856 31647.856 -962.23775 -962.23775 182000 -12627.165 -12627.165 -12692.611 -12692.611 253.28522 253.28522 31622.38 31622.38 1779.2239 1779.2239 Loop time of 8.09451 on 1 procs for 1000 steps with 2000 atoms Performance: 10.674 ns/day, 2.248 hours/ns, 123.541 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9064 | 7.9064 | 7.9064 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031706 | 0.031706 | 0.031706 | 0.0 | 0.39 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12478 | 0.12478 | 0.12478 | 0.0 | 1.54 Other | | 0.03162 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335754 ave 335754 max 335754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335754 Ave neighs/atom = 167.877 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.605228633959, Press = -0.0700446032699415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -12627.165 -12627.165 -12692.611 -12692.611 253.28522 253.28522 31622.38 31622.38 1779.2239 1779.2239 183000 -12630.417 -12630.417 -12694.336 -12694.336 247.37335 247.37335 31630.032 31630.032 860.61199 860.61199 Loop time of 8.37759 on 1 procs for 1000 steps with 2000 atoms Performance: 10.313 ns/day, 2.327 hours/ns, 119.366 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1079 | 8.1079 | 8.1079 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092734 | 0.092734 | 0.092734 | 0.0 | 1.11 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16546 | 0.16546 | 0.16546 | 0.0 | 1.98 Other | | 0.01145 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335576 ave 335576 max 335576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335576 Ave neighs/atom = 167.788 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.60411161119, Press = -0.244404092298371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -12630.417 -12630.417 -12694.336 -12694.336 247.37335 247.37335 31630.032 31630.032 860.61199 860.61199 184000 -12629.363 -12629.363 -12695.242 -12695.242 254.95908 254.95908 31651.016 31651.016 -1344.5652 -1344.5652 Loop time of 7.37664 on 1 procs for 1000 steps with 2000 atoms Performance: 11.713 ns/day, 2.049 hours/ns, 135.563 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2092 | 7.2092 | 7.2092 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031535 | 0.031535 | 0.031535 | 0.0 | 0.43 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10458 | 0.10458 | 0.10458 | 0.0 | 1.42 Other | | 0.03129 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335560 ave 335560 max 335560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335560 Ave neighs/atom = 167.78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.602511302906, Press = -0.264975463885341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -12629.363 -12629.363 -12695.242 -12695.242 254.95908 254.95908 31651.016 31651.016 -1344.5652 -1344.5652 185000 -12628.205 -12628.205 -12694.148 -12694.148 255.20517 255.20517 31647.092 31647.092 -605.9992 -605.9992 Loop time of 8.12563 on 1 procs for 1000 steps with 2000 atoms Performance: 10.633 ns/day, 2.257 hours/ns, 123.067 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9583 | 7.9583 | 7.9583 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031476 | 0.031476 | 0.031476 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12442 | 0.12442 | 0.12442 | 0.0 | 1.53 Other | | 0.01143 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335864 ave 335864 max 335864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335864 Ave neighs/atom = 167.932 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.597063904524, Press = -0.12563385413052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -12628.205 -12628.205 -12694.148 -12694.148 255.20517 255.20517 31647.092 31647.092 -605.9992 -605.9992 186000 -12627.626 -12627.626 -12693.694 -12693.694 255.68945 255.68945 31634.988 31634.988 439.78899 439.78899 Loop time of 8.1123 on 1 procs for 1000 steps with 2000 atoms Performance: 10.650 ns/day, 2.253 hours/ns, 123.270 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9448 | 7.9448 | 7.9448 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051336 | 0.051336 | 0.051336 | 0.0 | 0.63 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10461 | 0.10461 | 0.10461 | 0.0 | 1.29 Other | | 0.01152 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335646 ave 335646 max 335646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335646 Ave neighs/atom = 167.823 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.608428579317, Press = -0.212393886693591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -12627.626 -12627.626 -12693.694 -12693.694 255.68945 255.68945 31634.988 31634.988 439.78899 439.78899 187000 -12627.414 -12627.414 -12693.768 -12693.768 256.79594 256.79594 31647.288 31647.288 -655.03466 -655.03466 Loop time of 7.96549 on 1 procs for 1000 steps with 2000 atoms Performance: 10.847 ns/day, 2.213 hours/ns, 125.542 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6902 | 7.6902 | 7.6902 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091565 | 0.091565 | 0.091565 | 0.0 | 1.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14433 | 0.14433 | 0.14433 | 0.0 | 1.81 Other | | 0.03935 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335730 ave 335730 max 335730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335730 Ave neighs/atom = 167.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.605800345657, Press = -0.191090698686993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -12627.414 -12627.414 -12693.768 -12693.768 256.79594 256.79594 31647.288 31647.288 -655.03466 -655.03466 188000 -12625.822 -12625.822 -12692.634 -12692.634 258.56994 258.56994 31647.887 31647.887 -403.4255 -403.4255 Loop time of 6.69853 on 1 procs for 1000 steps with 2000 atoms Performance: 12.898 ns/day, 1.861 hours/ns, 149.286 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5494 | 6.5494 | 6.5494 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031473 | 0.031473 | 0.031473 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10583 | 0.10583 | 0.10583 | 0.0 | 1.58 Other | | 0.0118 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335698 ave 335698 max 335698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335698 Ave neighs/atom = 167.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.60401385977, Press = 0.0795475220503593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -12625.822 -12625.822 -12692.634 -12692.634 258.56994 258.56994 31647.887 31647.887 -403.4255 -403.4255 189000 -12629.105 -12629.105 -12695.581 -12695.581 257.26608 257.26608 31610.818 31610.818 2194.6568 2194.6568 Loop time of 8.01841 on 1 procs for 1000 steps with 2000 atoms Performance: 10.775 ns/day, 2.227 hours/ns, 124.713 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8108 | 7.8108 | 7.8108 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051289 | 0.051289 | 0.051289 | 0.0 | 0.64 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12503 | 0.12503 | 0.12503 | 0.0 | 1.56 Other | | 0.03123 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335618 ave 335618 max 335618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335618 Ave neighs/atom = 167.809 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.606046426871, Press = -0.0584292393568175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -12629.105 -12629.105 -12695.581 -12695.581 257.26608 257.26608 31610.818 31610.818 2194.6568 2194.6568 190000 -12630.804 -12630.804 -12696.856 -12696.856 255.62735 255.62735 31623.7 31623.7 1024.9653 1024.9653 Loop time of 6.96307 on 1 procs for 1000 steps with 2000 atoms Performance: 12.408 ns/day, 1.934 hours/ns, 143.615 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7956 | 6.7956 | 6.7956 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031271 | 0.031271 | 0.031271 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12478 | 0.12478 | 0.12478 | 0.0 | 1.79 Other | | 0.01144 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335902 ave 335902 max 335902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335902 Ave neighs/atom = 167.951 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.605716905732, Press = -0.284025862147611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -12630.804 -12630.804 -12696.856 -12696.856 255.62735 255.62735 31623.7 31623.7 1024.9653 1024.9653 191000 -12628.512 -12628.512 -12692.338 -12692.338 247.01645 247.01645 31669.082 31669.082 -2576.7463 -2576.7463 Loop time of 7.36482 on 1 procs for 1000 steps with 2000 atoms Performance: 11.731 ns/day, 2.046 hours/ns, 135.781 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2169 | 7.2169 | 7.2169 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031353 | 0.031353 | 0.031353 | 0.0 | 0.43 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.10503 | 0.10503 | 0.10503 | 0.0 | 1.43 Other | | 0.01151 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335766 ave 335766 max 335766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335766 Ave neighs/atom = 167.883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.597298142117, Press = -0.233751917702232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -12628.512 -12628.512 -12692.338 -12692.338 247.01645 247.01645 31669.082 31669.082 -2576.7463 -2576.7463 192000 -12631.271 -12631.271 -12694.841 -12694.841 246.02192 246.02192 31657.475 31657.475 -1831.69 -1831.69 Loop time of 7.01003 on 1 procs for 1000 steps with 2000 atoms Performance: 12.325 ns/day, 1.947 hours/ns, 142.653 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.843 | 6.843 | 6.843 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030892 | 0.030892 | 0.030892 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12477 | 0.12477 | 0.12477 | 0.0 | 1.78 Other | | 0.01137 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335850 ave 335850 max 335850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335850 Ave neighs/atom = 167.925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.595273216422, Press = 0.169798804604314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -12631.271 -12631.271 -12694.841 -12694.841 246.02192 246.02192 31657.475 31657.475 -1831.69 -1831.69 193000 -12627.002 -12627.002 -12693.539 -12693.539 257.50471 257.50471 31606.567 31606.567 3199.0281 3199.0281 Loop time of 8.86486 on 1 procs for 1000 steps with 2000 atoms Performance: 9.746 ns/day, 2.462 hours/ns, 112.805 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6738 | 8.6738 | 8.6738 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031408 | 0.031408 | 0.031408 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12798 | 0.12798 | 0.12798 | 0.0 | 1.44 Other | | 0.03166 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335830 ave 335830 max 335830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335830 Ave neighs/atom = 167.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.593754171544, Press = 0.0670580488427718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -12627.002 -12627.002 -12693.539 -12693.539 257.50471 257.50471 31606.567 31606.567 3199.0281 3199.0281 194000 -12631.794 -12631.794 -12696.336 -12696.336 249.78428 249.78428 31619.344 31619.344 1289.3892 1289.3892 Loop time of 7.53906 on 1 procs for 1000 steps with 2000 atoms Performance: 11.460 ns/day, 2.094 hours/ns, 132.643 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3505 | 7.3505 | 7.3505 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091353 | 0.091353 | 0.091353 | 0.0 | 1.21 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.085779 | 0.085779 | 0.085779 | 0.0 | 1.14 Other | | 0.01135 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335520 ave 335520 max 335520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335520 Ave neighs/atom = 167.76 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.588246547313, Press = -0.288310797045123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -12631.794 -12631.794 -12696.336 -12696.336 249.78428 249.78428 31619.344 31619.344 1289.3892 1289.3892 195000 -12629.016 -12629.016 -12694.125 -12694.125 251.9793 251.9793 31647.032 31647.032 -770.13656 -770.13656 Loop time of 7.68024 on 1 procs for 1000 steps with 2000 atoms Performance: 11.250 ns/day, 2.133 hours/ns, 130.204 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4503 | 7.4503 | 7.4503 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051641 | 0.051641 | 0.051641 | 0.0 | 0.67 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16623 | 0.16623 | 0.16623 | 0.0 | 2.16 Other | | 0.01207 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335906 ave 335906 max 335906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335906 Ave neighs/atom = 167.953 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.582342574293, Press = -0.303873914926287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -12629.016 -12629.016 -12694.125 -12694.125 251.9793 251.9793 31647.032 31647.032 -770.13656 -770.13656 196000 -12626.403 -12626.403 -12693.967 -12693.967 261.48297 261.48297 31662.523 31662.523 -2116.8364 -2116.8364 Loop time of 7.24789 on 1 procs for 1000 steps with 2000 atoms Performance: 11.921 ns/day, 2.013 hours/ns, 137.971 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0092 | 7.0092 | 7.0092 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051553 | 0.051553 | 0.051553 | 0.0 | 0.71 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17574 | 0.17574 | 0.17574 | 0.0 | 2.42 Other | | 0.01142 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335788 ave 335788 max 335788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335788 Ave neighs/atom = 167.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.580025334228, Press = -0.197867084588415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -12626.403 -12626.403 -12693.967 -12693.967 261.48297 261.48297 31662.523 31662.523 -2116.8364 -2116.8364 197000 -12630.555 -12630.555 -12694.606 -12694.606 247.88494 247.88494 31665.896 31665.896 -2524.3274 -2524.3274 Loop time of 7.68995 on 1 procs for 1000 steps with 2000 atoms Performance: 11.235 ns/day, 2.136 hours/ns, 130.040 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.503 | 7.503 | 7.503 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051167 | 0.051167 | 0.051167 | 0.0 | 0.67 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10446 | 0.10446 | 0.10446 | 0.0 | 1.36 Other | | 0.03127 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335950 ave 335950 max 335950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335950 Ave neighs/atom = 167.975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.577590099803, Press = -0.0324907957688915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -12630.555 -12630.555 -12694.606 -12694.606 247.88494 247.88494 31665.896 31665.896 -2524.3274 -2524.3274 198000 -12627.867 -12627.867 -12692.212 -12692.212 249.02482 249.02482 31614.046 31614.046 2361.1603 2361.1603 Loop time of 7.3372 on 1 procs for 1000 steps with 2000 atoms Performance: 11.776 ns/day, 2.038 hours/ns, 136.292 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1687 | 7.1687 | 7.1687 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052026 | 0.052026 | 0.052026 | 0.0 | 0.71 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.105 | 0.105 | 0.105 | 0.0 | 1.43 Other | | 0.01145 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335770 ave 335770 max 335770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335770 Ave neighs/atom = 167.885 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.571511742341, Press = 0.266695462048973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -12627.867 -12627.867 -12692.212 -12692.212 249.02482 249.02482 31614.046 31614.046 2361.1603 2361.1603 199000 -12628.737 -12628.737 -12693.835 -12693.835 251.93445 251.93445 31617.484 31617.484 1822.8382 1822.8382 Loop time of 6.85415 on 1 procs for 1000 steps with 2000 atoms Performance: 12.605 ns/day, 1.904 hours/ns, 145.897 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6857 | 6.6857 | 6.6857 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031483 | 0.031483 | 0.031483 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10563 | 0.10563 | 0.10563 | 0.0 | 1.54 Other | | 0.03131 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335876 ave 335876 max 335876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335876 Ave neighs/atom = 167.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.56973001964, Press = -0.0898183024603685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -12628.737 -12628.737 -12693.835 -12693.835 251.93445 251.93445 31617.484 31617.484 1822.8382 1822.8382 200000 -12631.454 -12631.454 -12693.091 -12693.091 238.54101 238.54101 31639.589 31639.589 54.521589 54.521589 Loop time of 7.87818 on 1 procs for 1000 steps with 2000 atoms Performance: 10.967 ns/day, 2.188 hours/ns, 126.933 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6993 | 7.6993 | 7.6993 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063004 | 0.063004 | 0.063004 | 0.0 | 0.80 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10451 | 0.10451 | 0.10451 | 0.0 | 1.33 Other | | 0.01129 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335798 ave 335798 max 335798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335798 Ave neighs/atom = 167.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.565807103186, Press = -0.106025572010869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -12631.454 -12631.454 -12693.091 -12693.091 238.54101 238.54101 31639.589 31639.589 54.521589 54.521589 201000 -12628.536 -12628.536 -12693.743 -12693.743 252.35768 252.35768 31617.939 31617.939 1916.5092 1916.5092 Loop time of 7.54265 on 1 procs for 1000 steps with 2000 atoms Performance: 11.455 ns/day, 2.095 hours/ns, 132.579 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3746 | 7.3746 | 7.3746 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051463 | 0.051463 | 0.051463 | 0.0 | 0.68 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085184 | 0.085184 | 0.085184 | 0.0 | 1.13 Other | | 0.03133 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335818 ave 335818 max 335818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335818 Ave neighs/atom = 167.909 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.557898196635, Press = -0.117447244688078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -12628.536 -12628.536 -12693.743 -12693.743 252.35768 252.35768 31617.939 31617.939 1916.5092 1916.5092 202000 -12626.563 -12626.563 -12693.097 -12693.097 257.49266 257.49266 31630.583 31630.583 965.92107 965.92107 Loop time of 8.39017 on 1 procs for 1000 steps with 2000 atoms Performance: 10.298 ns/day, 2.331 hours/ns, 119.187 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1134 | 8.1134 | 8.1134 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051102 | 0.051102 | 0.051102 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19445 | 0.19445 | 0.19445 | 0.0 | 2.32 Other | | 0.0312 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335778 ave 335778 max 335778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335778 Ave neighs/atom = 167.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.550796919946, Press = -0.322334439039308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -12626.563 -12626.563 -12693.097 -12693.097 257.49266 257.49266 31630.583 31630.583 965.92107 965.92107 203000 -12631.447 -12631.447 -12694.081 -12694.081 242.39932 242.39932 31656.739 31656.739 -1512.0005 -1512.0005 Loop time of 7.83565 on 1 procs for 1000 steps with 2000 atoms Performance: 11.027 ns/day, 2.177 hours/ns, 127.622 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5879 | 7.5879 | 7.5879 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051235 | 0.051235 | 0.051235 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16512 | 0.16512 | 0.16512 | 0.0 | 2.11 Other | | 0.03136 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335766 ave 335766 max 335766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335766 Ave neighs/atom = 167.883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.545725176835, Press = -0.324442270268266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -12631.447 -12631.447 -12694.081 -12694.081 242.39932 242.39932 31656.739 31656.739 -1512.0005 -1512.0005 204000 -12628.609 -12628.609 -12694.327 -12694.327 254.33687 254.33687 31652.23 31652.23 -1360.269 -1360.269 Loop time of 8.40139 on 1 procs for 1000 steps with 2000 atoms Performance: 10.284 ns/day, 2.334 hours/ns, 119.028 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1708 | 8.1708 | 8.1708 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051536 | 0.051536 | 0.051536 | 0.0 | 0.61 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16767 | 0.16767 | 0.16767 | 0.0 | 2.00 Other | | 0.01138 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335676 ave 335676 max 335676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335676 Ave neighs/atom = 167.838 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.547535789766, Press = -0.0342735702176769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -12628.609 -12628.609 -12694.327 -12694.327 254.33687 254.33687 31652.23 31652.23 -1360.269 -1360.269 205000 -12629.46 -12629.46 -12694.338 -12694.338 251.08691 251.08691 31637.827 31637.827 207.49864 207.49864 Loop time of 7.64931 on 1 procs for 1000 steps with 2000 atoms Performance: 11.295 ns/day, 2.125 hours/ns, 130.731 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4323 | 7.4323 | 7.4323 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051044 | 0.051044 | 0.051044 | 0.0 | 0.67 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15465 | 0.15465 | 0.15465 | 0.0 | 2.02 Other | | 0.01128 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335932 ave 335932 max 335932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335932 Ave neighs/atom = 167.966 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.543793681659, Press = -0.000353888357257069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -12629.46 -12629.46 -12694.338 -12694.338 251.08691 251.08691 31637.827 31637.827 207.49864 207.49864 206000 -12628.284 -12628.284 -12695.47 -12695.47 260.01755 260.01755 31621.822 31621.822 1151.8387 1151.8387 Loop time of 7.12928 on 1 procs for 1000 steps with 2000 atoms Performance: 12.119 ns/day, 1.980 hours/ns, 140.267 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.942 | 6.942 | 6.942 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051113 | 0.051113 | 0.051113 | 0.0 | 0.72 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10478 | 0.10478 | 0.10478 | 0.0 | 1.47 Other | | 0.03133 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335660 ave 335660 max 335660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335660 Ave neighs/atom = 167.83 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.55339427391, Press = -0.0609689593158696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -12628.284 -12628.284 -12695.47 -12695.47 260.01755 260.01755 31621.822 31621.822 1151.8387 1151.8387 207000 -12629.093 -12629.093 -12694.209 -12694.209 252.00462 252.00462 31617.967 31617.967 2105.9414 2105.9414 Loop time of 8.16175 on 1 procs for 1000 steps with 2000 atoms Performance: 10.586 ns/day, 2.267 hours/ns, 122.523 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9332 | 7.9332 | 7.9332 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051325 | 0.051325 | 0.051325 | 0.0 | 0.63 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1458 | 0.1458 | 0.1458 | 0.0 | 1.79 Other | | 0.03136 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335960 ave 335960 max 335960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335960 Ave neighs/atom = 167.98 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.557099560764, Press = -0.165440766840295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -12629.093 -12629.093 -12694.209 -12694.209 252.00462 252.00462 31617.967 31617.967 2105.9414 2105.9414 208000 -12628.737 -12628.737 -12694.742 -12694.742 255.44604 255.44604 31629.734 31629.734 706.66963 706.66963 Loop time of 7.96105 on 1 procs for 1000 steps with 2000 atoms Performance: 10.853 ns/day, 2.211 hours/ns, 125.612 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8132 | 7.8132 | 7.8132 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031445 | 0.031445 | 0.031445 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1048 | 0.1048 | 0.1048 | 0.0 | 1.32 Other | | 0.01155 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335606 ave 335606 max 335606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335606 Ave neighs/atom = 167.803 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.561250954701, Press = -0.468545913894284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -12628.737 -12628.737 -12694.742 -12694.742 255.44604 255.44604 31629.734 31629.734 706.66963 706.66963 209000 -12627.404 -12627.404 -12692.557 -12692.557 252.14839 252.14839 31674.376 31674.376 -3002.1542 -3002.1542 Loop time of 7.83717 on 1 procs for 1000 steps with 2000 atoms Performance: 11.024 ns/day, 2.177 hours/ns, 127.597 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6501 | 7.6501 | 7.6501 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051192 | 0.051192 | 0.051192 | 0.0 | 0.65 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12468 | 0.12468 | 0.12468 | 0.0 | 1.59 Other | | 0.01121 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335826 ave 335826 max 335826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335826 Ave neighs/atom = 167.913 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.555783706279, Press = -0.305188047307887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -12627.404 -12627.404 -12692.557 -12692.557 252.14839 252.14839 31674.376 31674.376 -3002.1542 -3002.1542 210000 -12625.481 -12625.481 -12693.512 -12693.512 263.28691 263.28691 31647.995 31647.995 -508.74629 -508.74629 Loop time of 6.03456 on 1 procs for 1000 steps with 2000 atoms Performance: 14.318 ns/day, 1.676 hours/ns, 165.712 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8874 | 5.8874 | 5.8874 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031103 | 0.031103 | 0.031103 | 0.0 | 0.52 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10475 | 0.10475 | 0.10475 | 0.0 | 1.74 Other | | 0.01124 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335886 ave 335886 max 335886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335886 Ave neighs/atom = 167.943 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.555384789825, Press = -0.0461348410729712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -12625.481 -12625.481 -12693.512 -12693.512 263.28691 263.28691 31647.995 31647.995 -508.74629 -508.74629 211000 -12630.102 -12630.102 -12694.89 -12694.89 250.73855 250.73855 31629.348 31629.348 601.72635 601.72635 Loop time of 7.12734 on 1 procs for 1000 steps with 2000 atoms Performance: 12.122 ns/day, 1.980 hours/ns, 140.305 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9402 | 6.9402 | 6.9402 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051299 | 0.051299 | 0.051299 | 0.0 | 0.72 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12459 | 0.12459 | 0.12459 | 0.0 | 1.75 Other | | 0.01126 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335790 ave 335790 max 335790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335790 Ave neighs/atom = 167.895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.558853655868, Press = -0.0509433647774348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -12630.102 -12630.102 -12694.89 -12694.89 250.73855 250.73855 31629.348 31629.348 601.72635 601.72635 212000 -12628.532 -12628.532 -12695.61 -12695.61 259.59842 259.59842 31630.641 31630.641 546.01405 546.01405 Loop time of 7.92369 on 1 procs for 1000 steps with 2000 atoms Performance: 10.904 ns/day, 2.201 hours/ns, 126.204 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6958 | 7.6958 | 7.6958 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051248 | 0.051248 | 0.051248 | 0.0 | 0.65 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14528 | 0.14528 | 0.14528 | 0.0 | 1.83 Other | | 0.03134 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335920 ave 335920 max 335920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335920 Ave neighs/atom = 167.96 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.559886617495, Press = -0.108504124233045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -12628.532 -12628.532 -12695.61 -12695.61 259.59842 259.59842 31630.641 31630.641 546.01405 546.01405 213000 -12629.945 -12629.945 -12694.441 -12694.441 249.60752 249.60752 31610.073 31610.073 2300.4941 2300.4941 Loop time of 8.19409 on 1 procs for 1000 steps with 2000 atoms Performance: 10.544 ns/day, 2.276 hours/ns, 122.039 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0064 | 8.0064 | 8.0064 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031261 | 0.031261 | 0.031261 | 0.0 | 0.38 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.1451 | 0.1451 | 0.1451 | 0.0 | 1.77 Other | | 0.01125 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335882 ave 335882 max 335882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335882 Ave neighs/atom = 167.941 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.549039391768, Press = -0.22277380370673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -12629.945 -12629.945 -12694.441 -12694.441 249.60752 249.60752 31610.073 31610.073 2300.4941 2300.4941 214000 -12627.163 -12627.163 -12695.536 -12695.536 264.61102 264.61102 31649.035 31649.035 -967.20839 -967.20839 Loop time of 6.7891 on 1 procs for 1000 steps with 2000 atoms Performance: 12.726 ns/day, 1.886 hours/ns, 147.295 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6402 | 6.6402 | 6.6402 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031274 | 0.031274 | 0.031274 | 0.0 | 0.46 Output | 0.020057 | 0.020057 | 0.020057 | 0.0 | 0.30 Modify | 0.086179 | 0.086179 | 0.086179 | 0.0 | 1.27 Other | | 0.01138 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335906 ave 335906 max 335906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335906 Ave neighs/atom = 167.953 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.547864915368, Press = -0.357598114263279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -12627.163 -12627.163 -12695.536 -12695.536 264.61102 264.61102 31649.035 31649.035 -967.20839 -967.20839 215000 -12627.825 -12627.825 -12693.198 -12693.198 252.99815 252.99815 31657.799 31657.799 -1792.6509 -1792.6509 Loop time of 8.25784 on 1 procs for 1000 steps with 2000 atoms Performance: 10.463 ns/day, 2.294 hours/ns, 121.097 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0704 | 8.0704 | 8.0704 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050945 | 0.050945 | 0.050945 | 0.0 | 0.62 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10524 | 0.10524 | 0.10524 | 0.0 | 1.27 Other | | 0.03124 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335830 ave 335830 max 335830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335830 Ave neighs/atom = 167.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.542255988691, Press = -0.146838168686223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -12627.825 -12627.825 -12693.198 -12693.198 252.99815 252.99815 31657.799 31657.799 -1792.6509 -1792.6509 216000 -12629.037 -12629.037 -12694.526 -12694.526 253.44711 253.44711 31651.456 31651.456 -1128.896 -1128.896 Loop time of 8.59045 on 1 procs for 1000 steps with 2000 atoms Performance: 10.058 ns/day, 2.386 hours/ns, 116.408 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3369 | 8.3369 | 8.3369 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050592 | 0.050592 | 0.050592 | 0.0 | 0.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19172 | 0.19172 | 0.19172 | 0.0 | 2.23 Other | | 0.01117 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335894 ave 335894 max 335894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335894 Ave neighs/atom = 167.947 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.535427627461, Press = -0.0303346015430099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -12629.037 -12629.037 -12694.526 -12694.526 253.44711 253.44711 31651.456 31651.456 -1128.896 -1128.896 217000 -12629.44 -12629.44 -12695.713 -12695.713 256.48354 256.48354 31609.13 31609.13 2414.4021 2414.4021 Loop time of 9.14215 on 1 procs for 1000 steps with 2000 atoms Performance: 9.451 ns/day, 2.539 hours/ns, 109.383 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.934 | 8.934 | 8.934 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030743 | 0.030743 | 0.030743 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16605 | 0.16605 | 0.16605 | 0.0 | 1.82 Other | | 0.01137 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335790 ave 335790 max 335790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335790 Ave neighs/atom = 167.895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.525353762925, Press = 0.131142574976607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -12629.44 -12629.44 -12695.713 -12695.713 256.48354 256.48354 31609.13 31609.13 2414.4021 2414.4021 218000 -12626.703 -12626.703 -12692.511 -12692.511 254.6835 254.6835 31601.958 31601.958 3731.3008 3731.3008 Loop time of 8.45291 on 1 procs for 1000 steps with 2000 atoms Performance: 10.221 ns/day, 2.348 hours/ns, 118.302 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2651 | 8.2651 | 8.2651 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030792 | 0.030792 | 0.030792 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14584 | 0.14584 | 0.14584 | 0.0 | 1.73 Other | | 0.01116 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335834 ave 335834 max 335834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335834 Ave neighs/atom = 167.917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.521863853559, Press = -0.171019275949815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -12626.703 -12626.703 -12692.511 -12692.511 254.6835 254.6835 31601.958 31601.958 3731.3008 3731.3008 219000 -12629.778 -12629.778 -12695.269 -12695.269 253.4578 253.4578 31635.822 31635.822 -76.964835 -76.964835 Loop time of 9.21391 on 1 procs for 1000 steps with 2000 atoms Performance: 9.377 ns/day, 2.559 hours/ns, 108.532 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0063 | 9.0063 | 9.0063 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050724 | 0.050724 | 0.050724 | 0.0 | 0.55 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12568 | 0.12568 | 0.12568 | 0.0 | 1.36 Other | | 0.03122 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335680 ave 335680 max 335680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335680 Ave neighs/atom = 167.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.520584914666, Press = -0.278038105561363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -12629.778 -12629.778 -12695.269 -12695.269 253.4578 253.4578 31635.822 31635.822 -76.964835 -76.964835 220000 -12625.572 -12625.572 -12693.144 -12693.144 261.5084 261.5084 31664.341 31664.341 -1854.8042 -1854.8042 Loop time of 7.10059 on 1 procs for 1000 steps with 2000 atoms Performance: 12.168 ns/day, 1.972 hours/ns, 140.833 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.914 | 6.914 | 6.914 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050282 | 0.050282 | 0.050282 | 0.0 | 0.71 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12499 | 0.12499 | 0.12499 | 0.0 | 1.76 Other | | 0.01125 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335944 ave 335944 max 335944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335944 Ave neighs/atom = 167.972 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.52022072132, Press = -0.195040878870451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -12625.572 -12625.572 -12693.144 -12693.144 261.5084 261.5084 31664.341 31664.341 -1854.8042 -1854.8042 221000 -12628.963 -12628.963 -12695.476 -12695.476 257.4114 257.4114 31648.889 31648.889 -1220.7742 -1220.7742 Loop time of 7.64787 on 1 procs for 1000 steps with 2000 atoms Performance: 11.297 ns/day, 2.124 hours/ns, 130.755 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4978 | 7.4978 | 7.4978 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051698 | 0.051698 | 0.051698 | 0.0 | 0.68 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.086821 | 0.086821 | 0.086821 | 0.0 | 1.14 Other | | 0.01153 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335512 ave 335512 max 335512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335512 Ave neighs/atom = 167.756 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.523951100655, Press = -0.0387269305070893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -12628.963 -12628.963 -12695.476 -12695.476 257.4114 257.4114 31648.889 31648.889 -1220.7742 -1220.7742 222000 -12631.961 -12631.961 -12694.498 -12694.498 242.0263 242.0263 31619.788 31619.788 1512.1149 1512.1149 Loop time of 7.08953 on 1 procs for 1000 steps with 2000 atoms Performance: 12.187 ns/day, 1.969 hours/ns, 141.053 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9186 | 6.9186 | 6.9186 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031296 | 0.031296 | 0.031296 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12846 | 0.12846 | 0.12846 | 0.0 | 1.81 Other | | 0.01114 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335938 ave 335938 max 335938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335938 Ave neighs/atom = 167.969 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.525962386824, Press = -0.0536775461709546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -12631.961 -12631.961 -12694.498 -12694.498 242.0263 242.0263 31619.788 31619.788 1512.1149 1512.1149 223000 -12628.659 -12628.659 -12695.939 -12695.939 260.38032 260.38032 31621.025 31621.025 1085.9806 1085.9806 Loop time of 8.33394 on 1 procs for 1000 steps with 2000 atoms Performance: 10.367 ns/day, 2.315 hours/ns, 119.991 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1462 | 8.1462 | 8.1462 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030749 | 0.030749 | 0.030749 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14579 | 0.14579 | 0.14579 | 0.0 | 1.75 Other | | 0.01123 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335772 ave 335772 max 335772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335772 Ave neighs/atom = 167.886 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.521077430736, Press = -0.163015355394933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -12628.659 -12628.659 -12695.939 -12695.939 260.38032 260.38032 31621.025 31621.025 1085.9806 1085.9806 224000 -12631.259 -12631.259 -12695.414 -12695.414 248.28497 248.28497 31642.974 31642.974 -645.02787 -645.02787 Loop time of 8.12721 on 1 procs for 1000 steps with 2000 atoms Performance: 10.631 ns/day, 2.258 hours/ns, 123.043 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9211 | 7.9211 | 7.9211 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030711 | 0.030711 | 0.030711 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14419 | 0.14419 | 0.14419 | 0.0 | 1.77 Other | | 0.0312 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335966 ave 335966 max 335966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335966 Ave neighs/atom = 167.983 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.508867985668, Press = -0.207527622274238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -12631.259 -12631.259 -12695.414 -12695.414 248.28497 248.28497 31642.974 31642.974 -645.02787 -645.02787 225000 -12627.618 -12627.618 -12693.105 -12693.105 253.43941 253.43941 31643.05 31643.05 -483.88295 -483.88295 Loop time of 8.8901 on 1 procs for 1000 steps with 2000 atoms Performance: 9.719 ns/day, 2.469 hours/ns, 112.485 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6619 | 8.6619 | 8.6619 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070902 | 0.070902 | 0.070902 | 0.0 | 0.80 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12602 | 0.12602 | 0.12602 | 0.0 | 1.42 Other | | 0.03124 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335808 ave 335808 max 335808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335808 Ave neighs/atom = 167.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.511904857999, Press = -0.14752573681518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -12627.618 -12627.618 -12693.105 -12693.105 253.43941 253.43941 31643.05 31643.05 -483.88295 -483.88295 226000 -12630.073 -12630.073 -12695.666 -12695.666 253.85078 253.85078 31660.091 31660.091 -2227.2577 -2227.2577 Loop time of 8.65471 on 1 procs for 1000 steps with 2000 atoms Performance: 9.983 ns/day, 2.404 hours/ns, 115.544 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2734 | 8.2734 | 8.2734 | 0.0 | 95.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11079 | 0.11079 | 0.11079 | 0.0 | 1.28 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.2395 | 0.2395 | 0.2395 | 0.0 | 2.77 Other | | 0.03101 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335958 ave 335958 max 335958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335958 Ave neighs/atom = 167.979 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.515114669745, Press = -0.0464202278735618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -12630.073 -12630.073 -12695.666 -12695.666 253.85078 253.85078 31660.091 31660.091 -2227.2577 -2227.2577 227000 -12631.398 -12631.398 -12694.671 -12694.671 244.87154 244.87154 31624.838 31624.838 869.65118 869.65118 Loop time of 8.63685 on 1 procs for 1000 steps with 2000 atoms Performance: 10.004 ns/day, 2.399 hours/ns, 115.783 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3176 | 8.3176 | 8.3176 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070963 | 0.070963 | 0.070963 | 0.0 | 0.82 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19702 | 0.19702 | 0.19702 | 0.0 | 2.28 Other | | 0.05121 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335888 ave 335888 max 335888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335888 Ave neighs/atom = 167.944 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.514908785146, Press = 0.183057723998979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -12631.398 -12631.398 -12694.671 -12694.671 244.87154 244.87154 31624.838 31624.838 869.65118 869.65118 228000 -12625.029 -12625.029 -12692.994 -12692.994 263.03183 263.03183 31607.066 31607.066 2825.6713 2825.6713 Loop time of 8.1973 on 1 procs for 1000 steps with 2000 atoms Performance: 10.540 ns/day, 2.277 hours/ns, 121.991 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.05 | 8.05 | 8.05 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030582 | 0.030582 | 0.030582 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10541 | 0.10541 | 0.10541 | 0.0 | 1.29 Other | | 0.01123 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335948 ave 335948 max 335948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335948 Ave neighs/atom = 167.974 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.518796971441, Press = -0.0632889227270683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -12625.029 -12625.029 -12692.994 -12692.994 263.03183 263.03183 31607.066 31607.066 2825.6713 2825.6713 229000 -12628.765 -12628.765 -12692.851 -12692.851 248.01836 248.01836 31637.503 31637.503 93.228605 93.228605 Loop time of 8.93796 on 1 procs for 1000 steps with 2000 atoms Performance: 9.667 ns/day, 2.483 hours/ns, 111.882 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7106 | 8.7106 | 8.7106 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050872 | 0.050872 | 0.050872 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14509 | 0.14509 | 0.14509 | 0.0 | 1.62 Other | | 0.03137 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335962 ave 335962 max 335962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335962 Ave neighs/atom = 167.981 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.521975949516, Press = -0.163989706784057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -12628.765 -12628.765 -12692.851 -12692.851 248.01836 248.01836 31637.503 31637.503 93.228605 93.228605 230000 -12629.383 -12629.383 -12695.891 -12695.891 257.39045 257.39045 31635.037 31635.037 -77.214484 -77.214484 Loop time of 8.77878 on 1 procs for 1000 steps with 2000 atoms Performance: 9.842 ns/day, 2.439 hours/ns, 113.911 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5109 | 8.5109 | 8.5109 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070732 | 0.070732 | 0.070732 | 0.0 | 0.81 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18593 | 0.18593 | 0.18593 | 0.0 | 2.12 Other | | 0.01116 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335934 ave 335934 max 335934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335934 Ave neighs/atom = 167.967 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.523706876302, Press = -0.0243850167972875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -12629.383 -12629.383 -12695.891 -12695.891 257.39045 257.39045 31635.037 31635.037 -77.214484 -77.214484 231000 -12625.993 -12625.993 -12693.867 -12693.867 262.67897 262.67897 31605.49 31605.49 3076.6223 3076.6223 Loop time of 8.86533 on 1 procs for 1000 steps with 2000 atoms Performance: 9.746 ns/day, 2.463 hours/ns, 112.799 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5879 | 8.5879 | 8.5879 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10089 | 0.10089 | 0.10089 | 0.0 | 1.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16539 | 0.16539 | 0.16539 | 0.0 | 1.87 Other | | 0.01114 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335916 ave 335916 max 335916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335916 Ave neighs/atom = 167.958 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.525791338201, Press = -0.110966570234074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -12625.993 -12625.993 -12693.867 -12693.867 262.67897 262.67897 31605.49 31605.49 3076.6223 3076.6223 232000 -12629.333 -12629.333 -12695.456 -12695.456 255.9047 255.9047 31626.218 31626.218 874.18216 874.18216 Loop time of 8.6603 on 1 procs for 1000 steps with 2000 atoms Performance: 9.977 ns/day, 2.406 hours/ns, 115.469 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3526 | 8.3526 | 8.3526 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050767 | 0.050767 | 0.050767 | 0.0 | 0.59 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2457 | 0.2457 | 0.2457 | 0.0 | 2.84 Other | | 0.01119 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335882 ave 335882 max 335882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335882 Ave neighs/atom = 167.941 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.529844123224, Press = -0.336380695267992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -12629.333 -12629.333 -12695.456 -12695.456 255.9047 255.9047 31626.218 31626.218 874.18216 874.18216 233000 -12628.173 -12628.173 -12693.716 -12693.716 253.65921 253.65921 31662.23 31662.23 -2226.584 -2226.584 Loop time of 7.67461 on 1 procs for 1000 steps with 2000 atoms Performance: 11.258 ns/day, 2.132 hours/ns, 130.300 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4866 | 7.4866 | 7.4866 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03061 | 0.03061 | 0.03061 | 0.0 | 0.40 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14635 | 0.14635 | 0.14635 | 0.0 | 1.91 Other | | 0.01106 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335830 ave 335830 max 335830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335830 Ave neighs/atom = 167.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.537938138039, Press = -0.231661919892694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -12628.173 -12628.173 -12693.716 -12693.716 253.65921 253.65921 31662.23 31662.23 -2226.584 -2226.584 234000 -12627.145 -12627.145 -12692.753 -12692.753 253.91237 253.91237 31657.046 31657.046 -1482.1033 -1482.1033 Loop time of 9.70503 on 1 procs for 1000 steps with 2000 atoms Performance: 8.903 ns/day, 2.696 hours/ns, 103.039 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4555 | 9.4555 | 9.4555 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05075 | 0.05075 | 0.05075 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18749 | 0.18749 | 0.18749 | 0.0 | 1.93 Other | | 0.01128 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335906 ave 335906 max 335906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335906 Ave neighs/atom = 167.953 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.538073156797, Press = -0.0558207530612745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -12627.145 -12627.145 -12692.753 -12692.753 253.91237 253.91237 31657.046 31657.046 -1482.1033 -1482.1033 235000 -12631.08 -12631.08 -12695.104 -12695.104 247.77646 247.77646 31640.744 31640.744 -135.13319 -135.13319 Loop time of 7.52871 on 1 procs for 1000 steps with 2000 atoms Performance: 11.476 ns/day, 2.091 hours/ns, 132.825 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3118 | 7.3118 | 7.3118 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050543 | 0.050543 | 0.050543 | 0.0 | 0.67 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15532 | 0.15532 | 0.15532 | 0.0 | 2.06 Other | | 0.01098 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335838 ave 335838 max 335838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335838 Ave neighs/atom = 167.919 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.530093733945, Press = -0.014771619063192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -12631.08 -12631.08 -12695.104 -12695.104 247.77646 247.77646 31640.744 31640.744 -135.13319 -135.13319 236000 -12626.492 -12626.492 -12692.426 -12692.426 255.17019 255.17019 31627.089 31627.089 1063.9344 1063.9344 Loop time of 8.17351 on 1 procs for 1000 steps with 2000 atoms Performance: 10.571 ns/day, 2.270 hours/ns, 122.346 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9494 | 7.9494 | 7.9494 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070762 | 0.070762 | 0.070762 | 0.0 | 0.87 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.12225 | 0.12225 | 0.12225 | 0.0 | 1.50 Other | | 0.03108 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335562 ave 335562 max 335562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335562 Ave neighs/atom = 167.781 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.52631621401, Press = -0.0309017655355747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -12626.492 -12626.492 -12692.426 -12692.426 255.17019 255.17019 31627.089 31627.089 1063.9344 1063.9344 237000 -12630.071 -12630.071 -12695.011 -12695.011 251.32765 251.32765 31591.69 31591.69 4022.0431 4022.0431 Loop time of 8.82172 on 1 procs for 1000 steps with 2000 atoms Performance: 9.794 ns/day, 2.450 hours/ns, 113.357 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5598 | 8.5598 | 8.5598 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030791 | 0.030791 | 0.030791 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20013 | 0.20013 | 0.20013 | 0.0 | 2.27 Other | | 0.03102 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335950 ave 335950 max 335950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335950 Ave neighs/atom = 167.975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.527782950321, Press = -0.15031052823638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -12630.071 -12630.071 -12695.011 -12695.011 251.32765 251.32765 31591.69 31591.69 4022.0431 4022.0431 238000 -12627.507 -12627.507 -12692.189 -12692.189 250.32582 250.32582 31639.878 31639.878 -45.517913 -45.517913 Loop time of 7.98801 on 1 procs for 1000 steps with 2000 atoms Performance: 10.816 ns/day, 2.219 hours/ns, 125.188 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7465 | 7.7465 | 7.7465 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031008 | 0.031008 | 0.031008 | 0.0 | 0.39 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.19901 | 0.19901 | 0.19901 | 0.0 | 2.49 Other | | 0.01146 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335766 ave 335766 max 335766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335766 Ave neighs/atom = 167.883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.53431203103, Press = -0.386766923331513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -12627.507 -12627.507 -12692.189 -12692.189 250.32582 250.32582 31639.878 31639.878 -45.517913 -45.517913 239000 -12629.304 -12629.304 -12694.413 -12694.413 251.97832 251.97832 31657.113 31657.113 -1956.1765 -1956.1765 Loop time of 8.22676 on 1 procs for 1000 steps with 2000 atoms Performance: 10.502 ns/day, 2.285 hours/ns, 121.555 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0287 | 8.0287 | 8.0287 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040596 | 0.040596 | 0.040596 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12629 | 0.12629 | 0.12629 | 0.0 | 1.54 Other | | 0.03118 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335938 ave 335938 max 335938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335938 Ave neighs/atom = 167.969 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.537102471054, Press = -0.161323203221882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -12629.304 -12629.304 -12694.413 -12694.413 251.97832 251.97832 31657.113 31657.113 -1956.1765 -1956.1765 240000 -12630.012 -12630.012 -12695.581 -12695.581 253.7585 253.7585 31644.121 31644.121 -836.46904 -836.46904 Loop time of 9.29048 on 1 procs for 1000 steps with 2000 atoms Performance: 9.300 ns/day, 2.581 hours/ns, 107.637 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0307 | 9.0307 | 9.0307 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081888 | 0.081888 | 0.081888 | 0.0 | 0.88 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16669 | 0.16669 | 0.16669 | 0.0 | 1.79 Other | | 0.01119 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335970 ave 335970 max 335970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335970 Ave neighs/atom = 167.985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.538385974431, Press = -0.0598325990222067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -12630.012 -12630.012 -12695.581 -12695.581 253.7585 253.7585 31644.121 31644.121 -836.46904 -836.46904 241000 -12629.855 -12629.855 -12695.126 -12695.126 252.60578 252.60578 31631.111 31631.111 387.33397 387.33397 Loop time of 7.62477 on 1 procs for 1000 steps with 2000 atoms Performance: 11.331 ns/day, 2.118 hours/ns, 131.152 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3777 | 7.3777 | 7.3777 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030468 | 0.030468 | 0.030468 | 0.0 | 0.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16554 | 0.16554 | 0.16554 | 0.0 | 2.17 Other | | 0.05108 | | | 0.67 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335914 ave 335914 max 335914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335914 Ave neighs/atom = 167.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.520356341067, Press = -0.0319057263415297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 241000 -12629.855 -12629.855 -12695.126 -12695.126 252.60578 252.60578 31631.111 31631.111 387.33397 387.33397 242000 -12628.428 -12628.428 -12692.915 -12692.915 249.56947 249.56947 31605.737 31605.737 3163.0447 3163.0447 Loop time of 8.48529 on 1 procs for 1000 steps with 2000 atoms Performance: 10.182 ns/day, 2.357 hours/ns, 117.851 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2578 | 8.2578 | 8.2578 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090773 | 0.090773 | 0.090773 | 0.0 | 1.07 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.12547 | 0.12547 | 0.12547 | 0.0 | 1.48 Other | | 0.01117 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335926 ave 335926 max 335926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335926 Ave neighs/atom = 167.963 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.519235586156, Press = -0.120916551711026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 242000 -12628.428 -12628.428 -12692.915 -12692.915 249.56947 249.56947 31605.737 31605.737 3163.0447 3163.0447 243000 -12628.314 -12628.314 -12693.583 -12693.583 252.5979 252.5979 31638.479 31638.479 193.92885 193.92885 Loop time of 7.57808 on 1 procs for 1000 steps with 2000 atoms Performance: 11.401 ns/day, 2.105 hours/ns, 131.960 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3974 | 7.3974 | 7.3974 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030782 | 0.030782 | 0.030782 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13842 | 0.13842 | 0.13842 | 0.0 | 1.83 Other | | 0.01142 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335728 ave 335728 max 335728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335728 Ave neighs/atom = 167.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.516500241535, Press = -0.460634683099501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 243000 -12628.314 -12628.314 -12693.583 -12693.583 252.5979 252.5979 31638.479 31638.479 193.92885 193.92885 244000 -12630.376 -12630.376 -12694.319 -12694.319 247.467 247.467 31658.651 31658.651 -1879.1554 -1879.1554 Loop time of 8.83771 on 1 procs for 1000 steps with 2000 atoms Performance: 9.776 ns/day, 2.455 hours/ns, 113.151 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5895 | 8.5895 | 8.5895 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050709 | 0.050709 | 0.050709 | 0.0 | 0.57 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.18587 | 0.18587 | 0.18587 | 0.0 | 2.10 Other | | 0.01162 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335712 ave 335712 max 335712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335712 Ave neighs/atom = 167.856 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.519870166224, Press = -0.162553161232113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 244000 -12630.376 -12630.376 -12694.319 -12694.319 247.467 247.467 31658.651 31658.651 -1879.1554 -1879.1554 245000 -12627.712 -12627.712 -12693.127 -12693.127 253.16278 253.16278 31659.755 31659.755 -1564.1368 -1564.1368 Loop time of 6.70043 on 1 procs for 1000 steps with 2000 atoms Performance: 12.895 ns/day, 1.861 hours/ns, 149.244 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5395 | 6.5395 | 6.5395 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062197 | 0.062197 | 0.062197 | 0.0 | 0.93 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085474 | 0.085474 | 0.085474 | 0.0 | 1.28 Other | | 0.01327 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335838 ave 335838 max 335838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335838 Ave neighs/atom = 167.919 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.520733463996, Press = -0.005834753383066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 245000 -12627.712 -12627.712 -12693.127 -12693.127 253.16278 253.16278 31659.755 31659.755 -1564.1368 -1564.1368 246000 -12631.569 -12631.569 -12696.174 -12696.174 250.02698 250.02698 31623.146 31623.146 1127.8228 1127.8228 Loop time of 8.11897 on 1 procs for 1000 steps with 2000 atoms Performance: 10.642 ns/day, 2.255 hours/ns, 123.168 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8913 | 7.8913 | 7.8913 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071079 | 0.071079 | 0.071079 | 0.0 | 0.88 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12543 | 0.12543 | 0.12543 | 0.0 | 1.54 Other | | 0.03116 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335642 ave 335642 max 335642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335642 Ave neighs/atom = 167.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.512200671624, Press = 0.0815788770851102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 246000 -12631.569 -12631.569 -12696.174 -12696.174 250.02698 250.02698 31623.146 31623.146 1127.8228 1127.8228 247000 -12627.643 -12627.643 -12693.423 -12693.423 254.57862 254.57862 31613.383 31613.383 2603.828 2603.828 Loop time of 8.99891 on 1 procs for 1000 steps with 2000 atoms Performance: 9.601 ns/day, 2.500 hours/ns, 111.125 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.771 | 8.771 | 8.771 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051675 | 0.051675 | 0.051675 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12495 | 0.12495 | 0.12495 | 0.0 | 1.39 Other | | 0.0513 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335806 ave 335806 max 335806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335806 Ave neighs/atom = 167.903 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.501164596299, Press = -0.0694455143777361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 247000 -12627.643 -12627.643 -12693.423 -12693.423 254.57862 254.57862 31613.383 31613.383 2603.828 2603.828 248000 -12630.759 -12630.759 -12693.598 -12693.598 243.19301 243.19301 31631.697 31631.697 646.6087 646.6087 Loop time of 8.41475 on 1 procs for 1000 steps with 2000 atoms Performance: 10.268 ns/day, 2.337 hours/ns, 118.839 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2058 | 8.2058 | 8.2058 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03096 | 0.03096 | 0.03096 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12649 | 0.12649 | 0.12649 | 0.0 | 1.50 Other | | 0.05143 | | | 0.61 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335484 ave 335484 max 335484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335484 Ave neighs/atom = 167.742 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.493572227005, Press = -0.172384492709072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 248000 -12630.759 -12630.759 -12693.598 -12693.598 243.19301 243.19301 31631.697 31631.697 646.6087 646.6087 249000 -12627.737 -12627.737 -12694.322 -12694.322 257.69066 257.69066 31645.919 31645.919 -614.50764 -614.50764 Loop time of 8.7219 on 1 procs for 1000 steps with 2000 atoms Performance: 9.906 ns/day, 2.423 hours/ns, 114.654 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5344 | 8.5344 | 8.5344 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030722 | 0.030722 | 0.030722 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14561 | 0.14561 | 0.14561 | 0.0 | 1.67 Other | | 0.01113 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335836 ave 335836 max 335836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335836 Ave neighs/atom = 167.918 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.490448298722, Press = -0.18109298098928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 249000 -12627.737 -12627.737 -12694.322 -12694.322 257.69066 257.69066 31645.919 31645.919 -614.50764 -614.50764 250000 -12629.253 -12629.253 -12695.852 -12695.852 257.74539 257.74539 31667.783 31667.783 -2518.3627 -2518.3627 Loop time of 8.64912 on 1 procs for 1000 steps with 2000 atoms Performance: 9.989 ns/day, 2.403 hours/ns, 115.619 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3208 | 8.3208 | 8.3208 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071062 | 0.071062 | 0.071062 | 0.0 | 0.82 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22596 | 0.22596 | 0.22596 | 0.0 | 2.61 Other | | 0.03127 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335762 ave 335762 max 335762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335762 Ave neighs/atom = 167.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.483478826244, Press = -0.15577257980832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 250000 -12629.253 -12629.253 -12695.852 -12695.852 257.74539 257.74539 31667.783 31667.783 -2518.3627 -2518.3627 251000 -12628.532 -12628.532 -12693.97 -12693.97 253.25176 253.25176 31661.888 31661.888 -1762.6215 -1762.6215 Loop time of 7.07777 on 1 procs for 1000 steps with 2000 atoms Performance: 12.207 ns/day, 1.966 hours/ns, 141.288 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.872 | 6.872 | 6.872 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030986 | 0.030986 | 0.030986 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16305 | 0.16305 | 0.16305 | 0.0 | 2.30 Other | | 0.01169 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335458 ave 335458 max 335458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335458 Ave neighs/atom = 167.729 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.483319545226, Press = 0.0631910099280699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 251000 -12628.532 -12628.532 -12693.97 -12693.97 253.25176 253.25176 31661.888 31661.888 -1762.6215 -1762.6215 252000 -12630.426 -12630.426 -12695.591 -12695.591 252.19761 252.19761 31619.416 31619.416 1336.2349 1336.2349 Loop time of 8.1179 on 1 procs for 1000 steps with 2000 atoms Performance: 10.643 ns/day, 2.255 hours/ns, 123.185 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9511 | 7.9511 | 7.9511 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070477 | 0.070477 | 0.070477 | 0.0 | 0.87 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.085219 | 0.085219 | 0.085219 | 0.0 | 1.05 Other | | 0.01108 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335346 ave 335346 max 335346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335346 Ave neighs/atom = 167.673 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.47443868328, Press = 0.00561261865996569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 252000 -12630.426 -12630.426 -12695.591 -12695.591 252.19761 252.19761 31619.416 31619.416 1336.2349 1336.2349 253000 -12629.98 -12629.98 -12694.971 -12694.971 251.52214 251.52214 31638.77 31638.77 130.78098 130.78098 Loop time of 7.94648 on 1 procs for 1000 steps with 2000 atoms Performance: 10.873 ns/day, 2.207 hours/ns, 125.842 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7593 | 7.7593 | 7.7593 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050618 | 0.050618 | 0.050618 | 0.0 | 0.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12552 | 0.12552 | 0.12552 | 0.0 | 1.58 Other | | 0.01101 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335926 ave 335926 max 335926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335926 Ave neighs/atom = 167.963 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.47249672697, Press = -0.107556220011502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 253000 -12629.98 -12629.98 -12694.971 -12694.971 251.52214 251.52214 31638.77 31638.77 130.78098 130.78098 254000 -12627.377 -12627.377 -12692.908 -12692.908 253.61092 253.61092 31635.103 31635.103 200.03196 200.03196 Loop time of 6.82542 on 1 procs for 1000 steps with 2000 atoms Performance: 12.659 ns/day, 1.896 hours/ns, 146.511 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.665 | 6.665 | 6.665 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030667 | 0.030667 | 0.030667 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11872 | 0.11872 | 0.11872 | 0.0 | 1.74 Other | | 0.01104 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335514 ave 335514 max 335514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335514 Ave neighs/atom = 167.757 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.473710601763, Press = -0.0417843589489493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 254000 -12627.377 -12627.377 -12692.908 -12692.908 253.61092 253.61092 31635.103 31635.103 200.03196 200.03196 255000 -12631.309 -12631.309 -12695.785 -12695.785 249.52807 249.52807 31619.213 31619.213 1745.15 1745.15 Loop time of 7.25065 on 1 procs for 1000 steps with 2000 atoms Performance: 11.916 ns/day, 2.014 hours/ns, 137.919 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0897 | 7.0897 | 7.0897 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046198 | 0.046198 | 0.046198 | 0.0 | 0.64 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10357 | 0.10357 | 0.10357 | 0.0 | 1.43 Other | | 0.01116 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335958 ave 335958 max 335958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335958 Ave neighs/atom = 167.979 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.467051502005, Press = -0.0819378775681814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 255000 -12631.309 -12631.309 -12695.785 -12695.785 249.52807 249.52807 31619.213 31619.213 1745.15 1745.15 256000 -12628.194 -12628.194 -12694.584 -12694.584 256.93427 256.93427 31634.171 31634.171 232.93747 232.93747 Loop time of 8.03943 on 1 procs for 1000 steps with 2000 atoms Performance: 10.747 ns/day, 2.233 hours/ns, 124.387 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8311 | 7.8311 | 7.8311 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031108 | 0.031108 | 0.031108 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16604 | 0.16604 | 0.16604 | 0.0 | 2.07 Other | | 0.0112 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335372 ave 335372 max 335372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335372 Ave neighs/atom = 167.686 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.463105354573, Press = -0.253288027620655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 256000 -12628.194 -12628.194 -12694.584 -12694.584 256.93427 256.93427 31634.171 31634.171 232.93747 232.93747 257000 -12629.915 -12629.915 -12694.392 -12694.392 249.53318 249.53318 31670.959 31670.959 -2977.2827 -2977.2827 Loop time of 6.94669 on 1 procs for 1000 steps with 2000 atoms Performance: 12.438 ns/day, 1.930 hours/ns, 143.953 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7373 | 6.7373 | 6.7373 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03126 | 0.03126 | 0.03126 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16685 | 0.16685 | 0.16685 | 0.0 | 2.40 Other | | 0.01124 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335856 ave 335856 max 335856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335856 Ave neighs/atom = 167.928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.458569324846, Press = -0.185150805815674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 257000 -12629.915 -12629.915 -12694.392 -12694.392 249.53318 249.53318 31670.959 31670.959 -2977.2827 -2977.2827 258000 -12629.052 -12629.052 -12695.37 -12695.37 256.6595 256.6595 31653.704 31653.704 -1490.161 -1490.161 Loop time of 7.76132 on 1 procs for 1000 steps with 2000 atoms Performance: 11.132 ns/day, 2.156 hours/ns, 128.844 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5739 | 7.5739 | 7.5739 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030727 | 0.030727 | 0.030727 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14548 | 0.14548 | 0.14548 | 0.0 | 1.87 Other | | 0.01122 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335764 ave 335764 max 335764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335764 Ave neighs/atom = 167.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.451095040414, Press = 0.0266430099079884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 258000 -12629.052 -12629.052 -12695.37 -12695.37 256.6595 256.6595 31653.704 31653.704 -1490.161 -1490.161 259000 -12629.767 -12629.767 -12696.407 -12696.407 257.90621 257.90621 31622.744 31622.744 1164.2883 1164.2883 Loop time of 6.78276 on 1 procs for 1000 steps with 2000 atoms Performance: 12.738 ns/day, 1.884 hours/ns, 147.433 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6048 | 6.6048 | 6.6048 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050707 | 0.050707 | 0.050707 | 0.0 | 0.75 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.11609 | 0.11609 | 0.11609 | 0.0 | 1.71 Other | | 0.01118 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335808 ave 335808 max 335808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335808 Ave neighs/atom = 167.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.449770819823, Press = -0.00608668225147689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 259000 -12629.767 -12629.767 -12696.407 -12696.407 257.90621 257.90621 31622.744 31622.744 1164.2883 1164.2883 260000 -12627.402 -12627.402 -12693.14 -12693.14 254.41334 254.41334 31638.627 31638.627 331.74346 331.74346 Loop time of 9.09484 on 1 procs for 1000 steps with 2000 atoms Performance: 9.500 ns/day, 2.526 hours/ns, 109.952 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9274 | 8.9274 | 8.9274 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030673 | 0.030673 | 0.030673 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1257 | 0.1257 | 0.1257 | 0.0 | 1.38 Other | | 0.01104 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335778 ave 335778 max 335778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335778 Ave neighs/atom = 167.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.440770646324, Press = -0.150805280744413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 260000 -12627.402 -12627.402 -12693.14 -12693.14 254.41334 254.41334 31638.627 31638.627 331.74346 331.74346 261000 -12629.305 -12629.305 -12694.87 -12694.87 253.74381 253.74381 31642.29 31642.29 -196.62913 -196.62913 Loop time of 7.03574 on 1 procs for 1000 steps with 2000 atoms Performance: 12.280 ns/day, 1.954 hours/ns, 142.131 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8869 | 6.8869 | 6.8869 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030604 | 0.030604 | 0.030604 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10711 | 0.10711 | 0.10711 | 0.0 | 1.52 Other | | 0.01108 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335626 ave 335626 max 335626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335626 Ave neighs/atom = 167.813 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.440657985857, Press = -0.166950807866616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 261000 -12629.305 -12629.305 -12694.87 -12694.87 253.74381 253.74381 31642.29 31642.29 -196.62913 -196.62913 262000 -12628.92 -12628.92 -12694.686 -12694.686 254.5214 254.5214 31652.991 31652.991 -967.11635 -967.11635 Loop time of 7.22344 on 1 procs for 1000 steps with 2000 atoms Performance: 11.961 ns/day, 2.007 hours/ns, 138.438 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0558 | 7.0558 | 7.0558 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050744 | 0.050744 | 0.050744 | 0.0 | 0.70 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10573 | 0.10573 | 0.10573 | 0.0 | 1.46 Other | | 0.01117 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335582 ave 335582 max 335582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335582 Ave neighs/atom = 167.791 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.440042453503, Press = -0.114769937224938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 262000 -12628.92 -12628.92 -12694.686 -12694.686 254.5214 254.5214 31652.991 31652.991 -967.11635 -967.11635 263000 -12628.496 -12628.496 -12695.404 -12695.404 258.94235 258.94235 31652.164 31652.164 -1506.4568 -1506.4568 Loop time of 7.68925 on 1 procs for 1000 steps with 2000 atoms Performance: 11.236 ns/day, 2.136 hours/ns, 130.052 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.501 | 7.501 | 7.501 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031906 | 0.031906 | 0.031906 | 0.0 | 0.41 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14535 | 0.14535 | 0.14535 | 0.0 | 1.89 Other | | 0.01101 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335358 ave 335358 max 335358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335358 Ave neighs/atom = 167.679 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.437449224779, Press = -0.00664950437750659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 263000 -12628.496 -12628.496 -12695.404 -12695.404 258.94235 258.94235 31652.164 31652.164 -1506.4568 -1506.4568 264000 -12628.226 -12628.226 -12695.089 -12695.089 258.76745 258.76745 31622.236 31622.236 1832.1403 1832.1403 Loop time of 9.21033 on 1 procs for 1000 steps with 2000 atoms Performance: 9.381 ns/day, 2.558 hours/ns, 108.574 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9633 | 8.9633 | 8.9633 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030686 | 0.030686 | 0.030686 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2052 | 0.2052 | 0.2052 | 0.0 | 2.23 Other | | 0.01113 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335904 ave 335904 max 335904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335904 Ave neighs/atom = 167.952 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.443373594083, Press = 0.0840018785513232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 264000 -12628.226 -12628.226 -12695.089 -12695.089 258.76745 258.76745 31622.236 31622.236 1832.1403 1832.1403 265000 -12626.085 -12626.085 -12693.799 -12693.799 262.06191 262.06191 31604.166 31604.166 3563.1993 3563.1993 Loop time of 7.92744 on 1 procs for 1000 steps with 2000 atoms Performance: 10.899 ns/day, 2.202 hours/ns, 126.144 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7789 | 7.7789 | 7.7789 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031037 | 0.031037 | 0.031037 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10629 | 0.10629 | 0.10629 | 0.0 | 1.34 Other | | 0.01116 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335248 ave 335248 max 335248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335248 Ave neighs/atom = 167.624 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.446840250509, Press = -0.0668819073508323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 265000 -12626.085 -12626.085 -12693.799 -12693.799 262.06191 262.06191 31604.166 31604.166 3563.1993 3563.1993 266000 -12629.956 -12629.956 -12695.943 -12695.943 255.37777 255.37777 31631.109 31631.109 457.78099 457.78099 Loop time of 9.52628 on 1 procs for 1000 steps with 2000 atoms Performance: 9.070 ns/day, 2.646 hours/ns, 104.973 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2582 | 9.2582 | 9.2582 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050867 | 0.050867 | 0.050867 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18575 | 0.18575 | 0.18575 | 0.0 | 1.95 Other | | 0.03144 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335252 ave 335252 max 335252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335252 Ave neighs/atom = 167.626 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.454056232433, Press = -0.206669478779905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 266000 -12629.956 -12629.956 -12695.943 -12695.943 255.37777 255.37777 31631.109 31631.109 457.78099 457.78099 267000 -12629.005 -12629.005 -12694.636 -12694.636 253.99987 253.99987 31644.86 31644.86 -391.42012 -391.42012 Loop time of 8.52916 on 1 procs for 1000 steps with 2000 atoms Performance: 10.130 ns/day, 2.369 hours/ns, 117.245 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3217 | 8.3217 | 8.3217 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050792 | 0.050792 | 0.050792 | 0.0 | 0.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12552 | 0.12552 | 0.12552 | 0.0 | 1.47 Other | | 0.03111 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335864 ave 335864 max 335864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335864 Ave neighs/atom = 167.932 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.457350735435, Press = -0.130441060470315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 267000 -12629.005 -12629.005 -12694.636 -12694.636 253.99987 253.99987 31644.86 31644.86 -391.42012 -391.42012 268000 -12630.303 -12630.303 -12694.085 -12694.085 246.84258 246.84258 31641.112 31641.112 45.324786 45.324786 Loop time of 8.54114 on 1 procs for 1000 steps with 2000 atoms Performance: 10.116 ns/day, 2.373 hours/ns, 117.080 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3935 | 8.3935 | 8.3935 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030567 | 0.030567 | 0.030567 | 0.0 | 0.36 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10587 | 0.10587 | 0.10587 | 0.0 | 1.24 Other | | 0.01122 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335598 ave 335598 max 335598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335598 Ave neighs/atom = 167.799 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.451554387015, Press = -0.0974497635943003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 268000 -12630.303 -12630.303 -12694.085 -12694.085 246.84258 246.84258 31641.112 31641.112 45.324786 45.324786 269000 -12629.204 -12629.204 -12694.266 -12694.266 251.79799 251.79799 31647.278 31647.278 -664.20238 -664.20238 Loop time of 8.87361 on 1 procs for 1000 steps with 2000 atoms Performance: 9.737 ns/day, 2.465 hours/ns, 112.694 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6255 | 8.6255 | 8.6255 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050852 | 0.050852 | 0.050852 | 0.0 | 0.57 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.18601 | 0.18601 | 0.18601 | 0.0 | 2.10 Other | | 0.01127 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335514 ave 335514 max 335514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335514 Ave neighs/atom = 167.757 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.449008359968, Press = -0.182241655718769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 269000 -12629.204 -12629.204 -12694.266 -12694.266 251.79799 251.79799 31647.278 31647.278 -664.20238 -664.20238 270000 -12630.345 -12630.345 -12693.714 -12693.714 245.24573 245.24573 31648.705 31648.705 -862.80132 -862.80132 Loop time of 8.71854 on 1 procs for 1000 steps with 2000 atoms Performance: 9.910 ns/day, 2.422 hours/ns, 114.698 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4904 | 8.4904 | 8.4904 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050977 | 0.050977 | 0.050977 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16598 | 0.16598 | 0.16598 | 0.0 | 1.90 Other | | 0.01112 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335624 ave 335624 max 335624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335624 Ave neighs/atom = 167.812 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.438010829075, Press = -0.044107878842751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 270000 -12630.345 -12630.345 -12693.714 -12693.714 245.24573 245.24573 31648.705 31648.705 -862.80132 -862.80132 271000 -12629.434 -12629.434 -12693.805 -12693.805 249.12285 249.12285 31619.069 31619.069 2010.5648 2010.5648 Loop time of 8.86482 on 1 procs for 1000 steps with 2000 atoms Performance: 9.746 ns/day, 2.462 hours/ns, 112.805 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5647 | 8.5647 | 8.5647 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090562 | 0.090562 | 0.090562 | 0.0 | 1.02 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.19835 | 0.19835 | 0.19835 | 0.0 | 2.24 Other | | 0.01118 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335776 ave 335776 max 335776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335776 Ave neighs/atom = 167.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.435109548805, Press = -0.0102485254222349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 271000 -12629.434 -12629.434 -12693.805 -12693.805 249.12285 249.12285 31619.069 31619.069 2010.5648 2010.5648 272000 -12624.885 -12624.885 -12691.678 -12691.678 258.49624 258.49624 31616.071 31616.071 2506.74 2506.74 Loop time of 7.99371 on 1 procs for 1000 steps with 2000 atoms Performance: 10.808 ns/day, 2.220 hours/ns, 125.098 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7664 | 7.7664 | 7.7664 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050797 | 0.050797 | 0.050797 | 0.0 | 0.64 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14524 | 0.14524 | 0.14524 | 0.0 | 1.82 Other | | 0.03125 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335582 ave 335582 max 335582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335582 Ave neighs/atom = 167.791 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.437901880134, Press = -0.209954858214038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 272000 -12624.885 -12624.885 -12691.678 -12691.678 258.49624 258.49624 31616.071 31616.071 2506.74 2506.74 273000 -12628.539 -12628.539 -12693.041 -12693.041 249.63147 249.63147 31657.637 31657.637 -1484.1545 -1484.1545 Loop time of 8.3266 on 1 procs for 1000 steps with 2000 atoms Performance: 10.376 ns/day, 2.313 hours/ns, 120.097 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1779 | 8.1779 | 8.1779 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031001 | 0.031001 | 0.031001 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10655 | 0.10655 | 0.10655 | 0.0 | 1.28 Other | | 0.01112 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335778 ave 335778 max 335778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335778 Ave neighs/atom = 167.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.436145801581, Press = -0.288976633086023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 273000 -12628.539 -12628.539 -12693.041 -12693.041 249.63147 249.63147 31657.637 31657.637 -1484.1545 -1484.1545 274000 -12627.861 -12627.861 -12693.477 -12693.477 253.94007 253.94007 31660.37 31660.37 -1772.834 -1772.834 Loop time of 6.94986 on 1 procs for 1000 steps with 2000 atoms Performance: 12.432 ns/day, 1.931 hours/ns, 143.888 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7612 | 6.7612 | 6.7612 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050503 | 0.050503 | 0.050503 | 0.0 | 0.73 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12701 | 0.12701 | 0.12701 | 0.0 | 1.83 Other | | 0.01112 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335726 ave 335726 max 335726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335726 Ave neighs/atom = 167.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.432194910591, Press = -0.107365715621269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 274000 -12627.861 -12627.861 -12693.477 -12693.477 253.94007 253.94007 31660.37 31660.37 -1772.834 -1772.834 275000 -12629.529 -12629.529 -12695.428 -12695.428 255.03341 255.03341 31641.982 31641.982 -564.22402 -564.22402 Loop time of 7.94215 on 1 procs for 1000 steps with 2000 atoms Performance: 10.879 ns/day, 2.206 hours/ns, 125.910 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7547 | 7.7547 | 7.7547 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030668 | 0.030668 | 0.030668 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14564 | 0.14564 | 0.14564 | 0.0 | 1.83 Other | | 0.0111 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335764 ave 335764 max 335764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335764 Ave neighs/atom = 167.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.425416384107, Press = -0.11811402543825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 275000 -12629.529 -12629.529 -12695.428 -12695.428 255.03341 255.03341 31641.982 31641.982 -564.22402 -564.22402 276000 -12629.21 -12629.21 -12693.805 -12693.805 249.98658 249.98658 31643.697 31643.697 -155.24163 -155.24163 Loop time of 8.83228 on 1 procs for 1000 steps with 2000 atoms Performance: 9.782 ns/day, 2.453 hours/ns, 113.221 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.605 | 8.605 | 8.605 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070717 | 0.070717 | 0.070717 | 0.0 | 0.80 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14558 | 0.14558 | 0.14558 | 0.0 | 1.65 Other | | 0.011 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335902 ave 335902 max 335902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335902 Ave neighs/atom = 167.951 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.432723700334, Press = -0.0460887202070471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 276000 -12629.21 -12629.21 -12693.805 -12693.805 249.98658 249.98658 31643.697 31643.697 -155.24163 -155.24163 277000 -12626.473 -12626.473 -12695.424 -12695.424 266.84858 266.84858 31619.815 31619.815 1636.3616 1636.3616 Loop time of 8.36982 on 1 procs for 1000 steps with 2000 atoms Performance: 10.323 ns/day, 2.325 hours/ns, 119.477 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1416 | 8.1416 | 8.1416 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050672 | 0.050672 | 0.050672 | 0.0 | 0.61 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.16644 | 0.16644 | 0.16644 | 0.0 | 1.99 Other | | 0.01107 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335606 ave 335606 max 335606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335606 Ave neighs/atom = 167.803 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.436454893745, Press = -0.0438418583858142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 277000 -12626.473 -12626.473 -12695.424 -12695.424 266.84858 266.84858 31619.815 31619.815 1636.3616 1636.3616 278000 -12630.88 -12630.88 -12695.848 -12695.848 251.43066 251.43066 31617.294 31617.294 1962.989 1962.989 Loop time of 8.83998 on 1 procs for 1000 steps with 2000 atoms Performance: 9.774 ns/day, 2.456 hours/ns, 113.122 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6513 | 8.6513 | 8.6513 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052408 | 0.052408 | 0.052408 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12515 | 0.12515 | 0.12515 | 0.0 | 1.42 Other | | 0.01108 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335768 ave 335768 max 335768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335768 Ave neighs/atom = 167.884 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.436799528137, Press = -0.264000465430491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 278000 -12630.88 -12630.88 -12695.848 -12695.848 251.43066 251.43066 31617.294 31617.294 1962.989 1962.989 279000 -12626.427 -12626.427 -12693.748 -12693.748 260.53748 260.53748 31669.313 31669.313 -2471.1485 -2471.1485 Loop time of 8.22002 on 1 procs for 1000 steps with 2000 atoms Performance: 10.511 ns/day, 2.283 hours/ns, 121.654 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0118 | 8.0118 | 8.0118 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050523 | 0.050523 | 0.050523 | 0.0 | 0.61 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.14631 | 0.14631 | 0.14631 | 0.0 | 1.78 Other | | 0.01135 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335196 ave 335196 max 335196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335196 Ave neighs/atom = 167.598 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.437849646109, Press = -0.355161072235821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 279000 -12626.427 -12626.427 -12693.748 -12693.748 260.53748 260.53748 31669.313 31669.313 -2471.1485 -2471.1485 280000 -12629.133 -12629.133 -12694.18 -12694.18 251.73906 251.73906 31666.4 31666.4 -2305.6019 -2305.6019 Loop time of 7.9417 on 1 procs for 1000 steps with 2000 atoms Performance: 10.879 ns/day, 2.206 hours/ns, 125.918 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7705 | 7.7705 | 7.7705 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073811 | 0.073811 | 0.073811 | 0.0 | 0.93 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.086082 | 0.086082 | 0.086082 | 0.0 | 1.08 Other | | 0.01124 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335730 ave 335730 max 335730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335730 Ave neighs/atom = 167.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.440421716809, Press = -0.0602040788776008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 280000 -12629.133 -12629.133 -12694.18 -12694.18 251.73906 251.73906 31666.4 31666.4 -2305.6019 -2305.6019 281000 -12628.496 -12628.496 -12695.591 -12695.591 259.66238 259.66238 31642.411 31642.411 -187.72072 -187.72072 Loop time of 7.33113 on 1 procs for 1000 steps with 2000 atoms Performance: 11.785 ns/day, 2.036 hours/ns, 136.405 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1841 | 7.1841 | 7.1841 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030333 | 0.030333 | 0.030333 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10553 | 0.10553 | 0.10553 | 0.0 | 1.44 Other | | 0.01118 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335690 ave 335690 max 335690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335690 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.439406711798, Press = 0.048976943160502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 281000 -12628.496 -12628.496 -12695.591 -12695.591 259.66238 259.66238 31642.411 31642.411 -187.72072 -187.72072 282000 -12629.979 -12629.979 -12694.849 -12694.849 251.05254 251.05254 31603.398 31603.398 3263.4825 3263.4825 Loop time of 6.34119 on 1 procs for 1000 steps with 2000 atoms Performance: 13.625 ns/day, 1.761 hours/ns, 157.699 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1541 | 6.1541 | 6.1541 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070375 | 0.070375 | 0.070375 | 0.0 | 1.11 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10564 | 0.10564 | 0.10564 | 0.0 | 1.67 Other | | 0.01108 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335358 ave 335358 max 335358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335358 Ave neighs/atom = 167.679 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.433124114464, Press = -0.033170668962623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 282000 -12629.979 -12629.979 -12694.849 -12694.849 251.05254 251.05254 31603.398 31603.398 3263.4825 3263.4825 283000 -12626.312 -12626.312 -12692.741 -12692.741 257.08786 257.08786 31645.912 31645.912 -39.749741 -39.749741 Loop time of 8.28355 on 1 procs for 1000 steps with 2000 atoms Performance: 10.430 ns/day, 2.301 hours/ns, 120.721 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0955 | 8.0955 | 8.0955 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050785 | 0.050785 | 0.050785 | 0.0 | 0.61 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10603 | 0.10603 | 0.10603 | 0.0 | 1.28 Other | | 0.03122 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335646 ave 335646 max 335646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335646 Ave neighs/atom = 167.823 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.433895978159, Press = -0.222277972068847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 283000 -12626.312 -12626.312 -12692.741 -12692.741 257.08786 257.08786 31645.912 31645.912 -39.749741 -39.749741 284000 -12630.232 -12630.232 -12695.811 -12695.811 253.79545 253.79545 31653.346 31653.346 -1352.5074 -1352.5074 Loop time of 6.90608 on 1 procs for 1000 steps with 2000 atoms Performance: 12.511 ns/day, 1.918 hours/ns, 144.800 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6696 | 6.6696 | 6.6696 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030496 | 0.030496 | 0.030496 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19488 | 0.19488 | 0.19488 | 0.0 | 2.82 Other | | 0.01102 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335448 ave 335448 max 335448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335448 Ave neighs/atom = 167.724 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.436155009529, Press = -0.142232594525502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 284000 -12630.232 -12630.232 -12695.811 -12695.811 253.79545 253.79545 31653.346 31653.346 -1352.5074 -1352.5074 285000 -12632.021 -12632.021 -12695.318 -12695.318 244.96289 244.96289 31636.564 31636.564 372.79528 372.79528 Loop time of 7.1315 on 1 procs for 1000 steps with 2000 atoms Performance: 12.115 ns/day, 1.981 hours/ns, 140.223 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9241 | 6.9241 | 6.9241 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050431 | 0.050431 | 0.050431 | 0.0 | 0.71 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14588 | 0.14588 | 0.14588 | 0.0 | 2.05 Other | | 0.01107 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335752 ave 335752 max 335752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335752 Ave neighs/atom = 167.876 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.435794292864, Press = -0.0278039478177461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 285000 -12632.021 -12632.021 -12695.318 -12695.318 244.96289 244.96289 31636.564 31636.564 372.79528 372.79528 286000 -12628.074 -12628.074 -12695.207 -12695.207 259.81001 259.81001 31626.756 31626.756 1244.8981 1244.8981 Loop time of 8.2574 on 1 procs for 1000 steps with 2000 atoms Performance: 10.463 ns/day, 2.294 hours/ns, 121.103 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0067 | 8.0067 | 8.0067 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070899 | 0.070899 | 0.070899 | 0.0 | 0.86 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14848 | 0.14848 | 0.14848 | 0.0 | 1.80 Other | | 0.03135 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335362 ave 335362 max 335362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335362 Ave neighs/atom = 167.681 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.427369514506, Press = -0.0597690029426846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 286000 -12628.074 -12628.074 -12695.207 -12695.207 259.81001 259.81001 31626.756 31626.756 1244.8981 1244.8981 287000 -12632.297 -12632.297 -12697.398 -12697.398 251.94745 251.94745 31636.481 31636.481 -195.52848 -195.52848 Loop time of 8.56385 on 1 procs for 1000 steps with 2000 atoms Performance: 10.089 ns/day, 2.379 hours/ns, 116.770 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3555 | 8.3555 | 8.3555 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030988 | 0.030988 | 0.030988 | 0.0 | 0.36 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16618 | 0.16618 | 0.16618 | 0.0 | 1.94 Other | | 0.0112 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335558 ave 335558 max 335558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335558 Ave neighs/atom = 167.779 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.421513744235, Press = -0.203500555779472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 287000 -12632.297 -12632.297 -12697.398 -12697.398 251.94745 251.94745 31636.481 31636.481 -195.52848 -195.52848 288000 -12629.508 -12629.508 -12694.771 -12694.771 252.57425 252.57425 31655.43 31655.43 -1200.3285 -1200.3285 Loop time of 8.47315 on 1 procs for 1000 steps with 2000 atoms Performance: 10.197 ns/day, 2.354 hours/ns, 118.020 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3251 | 8.3251 | 8.3251 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031091 | 0.031091 | 0.031091 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10571 | 0.10571 | 0.10571 | 0.0 | 1.25 Other | | 0.01124 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335824 ave 335824 max 335824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335824 Ave neighs/atom = 167.912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.416056065245, Press = -0.205439830068601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 288000 -12629.508 -12629.508 -12694.771 -12694.771 252.57425 252.57425 31655.43 31655.43 -1200.3285 -1200.3285 289000 -12629.434 -12629.434 -12693.918 -12693.918 249.55986 249.55986 31669.246 31669.246 -2587.9747 -2587.9747 Loop time of 8.46858 on 1 procs for 1000 steps with 2000 atoms Performance: 10.202 ns/day, 2.352 hours/ns, 118.084 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.241 | 8.241 | 8.241 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070764 | 0.070764 | 0.070764 | 0.0 | 0.84 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12565 | 0.12565 | 0.12565 | 0.0 | 1.48 Other | | 0.03116 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335456 ave 335456 max 335456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335456 Ave neighs/atom = 167.728 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.417116320848, Press = -0.100829846171898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 289000 -12629.434 -12629.434 -12693.918 -12693.918 249.55986 249.55986 31669.246 31669.246 -2587.9747 -2587.9747 290000 -12627.376 -12627.376 -12694.68 -12694.68 260.47445 260.47445 31638.352 31638.352 256.64825 256.64825 Loop time of 7.76885 on 1 procs for 1000 steps with 2000 atoms Performance: 11.121 ns/day, 2.158 hours/ns, 128.719 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6316 | 7.6316 | 7.6316 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040586 | 0.040586 | 0.040586 | 0.0 | 0.52 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.085452 | 0.085452 | 0.085452 | 0.0 | 1.10 Other | | 0.01113 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335676 ave 335676 max 335676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335676 Ave neighs/atom = 167.838 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.416014569194, Press = 0.0442502811380747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 290000 -12627.376 -12627.376 -12694.68 -12694.68 260.47445 260.47445 31638.352 31638.352 256.64825 256.64825 291000 -12629.475 -12629.475 -12695.528 -12695.528 255.63204 255.63204 31614.14 31614.14 2059.1614 2059.1614 Loop time of 7.95157 on 1 procs for 1000 steps with 2000 atoms Performance: 10.866 ns/day, 2.209 hours/ns, 125.761 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7444 | 7.7444 | 7.7444 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030579 | 0.030579 | 0.030579 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14552 | 0.14552 | 0.14552 | 0.0 | 1.83 Other | | 0.03101 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335556 ave 335556 max 335556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335556 Ave neighs/atom = 167.778 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.414057330549, Press = -0.134545541429341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 291000 -12629.475 -12629.475 -12695.528 -12695.528 255.63204 255.63204 31614.14 31614.14 2059.1614 2059.1614 292000 -12629.436 -12629.436 -12695.672 -12695.672 256.34096 256.34096 31641.994 31641.994 -344.93918 -344.93918 Loop time of 9.11787 on 1 procs for 1000 steps with 2000 atoms Performance: 9.476 ns/day, 2.533 hours/ns, 109.675 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8403 | 8.8403 | 8.8403 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051004 | 0.051004 | 0.051004 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19534 | 0.19534 | 0.19534 | 0.0 | 2.14 Other | | 0.03121 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335786 ave 335786 max 335786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335786 Ave neighs/atom = 167.893 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.416873974811, Press = -0.180285676011914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 292000 -12629.436 -12629.436 -12695.672 -12695.672 256.34096 256.34096 31641.994 31641.994 -344.93918 -344.93918 293000 -12628.344 -12628.344 -12694.345 -12694.345 255.43072 255.43072 31653.115 31653.115 -1160.1022 -1160.1022 Loop time of 8.45378 on 1 procs for 1000 steps with 2000 atoms Performance: 10.220 ns/day, 2.348 hours/ns, 118.290 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2471 | 8.2471 | 8.2471 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030457 | 0.030457 | 0.030457 | 0.0 | 0.36 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.16502 | 0.16502 | 0.16502 | 0.0 | 1.95 Other | | 0.01114 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335726 ave 335726 max 335726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335726 Ave neighs/atom = 167.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.415648726933, Press = -0.0997313095036739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 293000 -12628.344 -12628.344 -12694.345 -12694.345 255.43072 255.43072 31653.115 31653.115 -1160.1022 -1160.1022 294000 -12629.617 -12629.617 -12694.007 -12694.007 249.19429 249.19429 31636.614 31636.614 560.77331 560.77331 Loop time of 8.22005 on 1 procs for 1000 steps with 2000 atoms Performance: 10.511 ns/day, 2.283 hours/ns, 121.654 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0717 | 8.0717 | 8.0717 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030908 | 0.030908 | 0.030908 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10607 | 0.10607 | 0.10607 | 0.0 | 1.29 Other | | 0.01134 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335658 ave 335658 max 335658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335658 Ave neighs/atom = 167.829 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.419943574608, Press = -0.0870776104300561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 294000 -12629.617 -12629.617 -12694.007 -12694.007 249.19429 249.19429 31636.614 31636.614 560.77331 560.77331 295000 -12629.054 -12629.054 -12693.431 -12693.431 249.1454 249.1454 31640.198 31640.198 449.6787 449.6787 Loop time of 8.78979 on 1 procs for 1000 steps with 2000 atoms Performance: 9.830 ns/day, 2.442 hours/ns, 113.768 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6014 | 8.6014 | 8.6014 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050861 | 0.050861 | 0.050861 | 0.0 | 0.58 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.1262 | 0.1262 | 0.1262 | 0.0 | 1.44 Other | | 0.01125 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335336 ave 335336 max 335336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335336 Ave neighs/atom = 167.668 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.416597960692, Press = -0.0668036232870704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 295000 -12629.054 -12629.054 -12693.431 -12693.431 249.1454 249.1454 31640.198 31640.198 449.6787 449.6787 296000 -12628.526 -12628.526 -12693.805 -12693.805 252.63596 252.63596 31639.217 31639.217 -23.287345 -23.287345 Loop time of 7.9413 on 1 procs for 1000 steps with 2000 atoms Performance: 10.880 ns/day, 2.206 hours/ns, 125.924 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7337 | 7.7337 | 7.7337 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050454 | 0.050454 | 0.050454 | 0.0 | 0.64 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.126 | 0.126 | 0.126 | 0.0 | 1.59 Other | | 0.03111 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335302 ave 335302 max 335302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335302 Ave neighs/atom = 167.651 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.420917460325, Press = -0.155095355638883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 296000 -12628.526 -12628.526 -12693.805 -12693.805 252.63596 252.63596 31639.217 31639.217 -23.287345 -23.287345 297000 -12624.564 -12624.564 -12693.12 -12693.12 265.32128 265.32128 31653.692 31653.692 -763.2407 -763.2407 Loop time of 8.55617 on 1 procs for 1000 steps with 2000 atoms Performance: 10.098 ns/day, 2.377 hours/ns, 116.875 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3778 | 8.3778 | 8.3778 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030894 | 0.030894 | 0.030894 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13609 | 0.13609 | 0.13609 | 0.0 | 1.59 Other | | 0.01139 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335816 ave 335816 max 335816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335816 Ave neighs/atom = 167.908 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.423747310146, Press = -0.106602471114338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 297000 -12624.564 -12624.564 -12693.12 -12693.12 265.32128 265.32128 31653.692 31653.692 -763.2407 -763.2407 298000 -12629.705 -12629.705 -12695.413 -12695.413 254.2987 254.2987 31637.233 31637.233 166.62387 166.62387 Loop time of 8.30316 on 1 procs for 1000 steps with 2000 atoms Performance: 10.406 ns/day, 2.306 hours/ns, 120.436 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1329 | 8.1329 | 8.1329 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030865 | 0.030865 | 0.030865 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1082 | 0.1082 | 0.1082 | 0.0 | 1.30 Other | | 0.03118 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335630 ave 335630 max 335630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335630 Ave neighs/atom = 167.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.429726632919, Press = -0.0534795844323418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 298000 -12629.705 -12629.705 -12695.413 -12695.413 254.2987 254.2987 31637.233 31637.233 166.62387 166.62387 299000 -12626.934 -12626.934 -12693.488 -12693.488 257.57211 257.57211 31617.565 31617.565 2232.7545 2232.7545 Loop time of 9.19733 on 1 procs for 1000 steps with 2000 atoms Performance: 9.394 ns/day, 2.555 hours/ns, 108.727 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0089 | 9.0089 | 9.0089 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051188 | 0.051188 | 0.051188 | 0.0 | 0.56 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12602 | 0.12602 | 0.12602 | 0.0 | 1.37 Other | | 0.01119 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335538 ave 335538 max 335538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335538 Ave neighs/atom = 167.769 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.429905485978, Press = -0.0732877801999636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 299000 -12626.934 -12626.934 -12693.488 -12693.488 257.57211 257.57211 31617.565 31617.565 2232.7545 2232.7545 300000 -12631.364 -12631.364 -12694.757 -12694.757 245.33593 245.33593 31627.465 31627.465 1183.5037 1183.5037 Loop time of 7.88977 on 1 procs for 1000 steps with 2000 atoms Performance: 10.951 ns/day, 2.192 hours/ns, 126.746 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7209 | 7.7209 | 7.7209 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031031 | 0.031031 | 0.031031 | 0.0 | 0.39 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.12663 | 0.12663 | 0.12663 | 0.0 | 1.61 Other | | 0.01118 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335640 ave 335640 max 335640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335640 Ave neighs/atom = 167.82 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.427866476926, Press = -0.287452090445548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 300000 -12631.364 -12631.364 -12694.757 -12694.757 245.33593 245.33593 31627.465 31627.465 1183.5037 1183.5037 301000 -12627.179 -12627.179 -12693.159 -12693.159 255.34963 255.34963 31661.576 31661.576 -1756.5157 -1756.5157 Loop time of 8.83806 on 1 procs for 1000 steps with 2000 atoms Performance: 9.776 ns/day, 2.455 hours/ns, 113.147 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5883 | 8.5883 | 8.5883 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050667 | 0.050667 | 0.050667 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18774 | 0.18774 | 0.18774 | 0.0 | 2.12 Other | | 0.01135 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335518 ave 335518 max 335518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335518 Ave neighs/atom = 167.759 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.423667922794, Press = -0.207893405992888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 301000 -12627.179 -12627.179 -12693.159 -12693.159 255.34963 255.34963 31661.576 31661.576 -1756.5157 -1756.5157 302000 -12626.434 -12626.434 -12694.184 -12694.184 262.1989 262.1989 31663.66 31663.66 -2082.968 -2082.968 Loop time of 6.82693 on 1 procs for 1000 steps with 2000 atoms Performance: 12.656 ns/day, 1.896 hours/ns, 146.479 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6788 | 6.6788 | 6.6788 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030874 | 0.030874 | 0.030874 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.086004 | 0.086004 | 0.086004 | 0.0 | 1.26 Other | | 0.03124 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335698 ave 335698 max 335698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335698 Ave neighs/atom = 167.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.420449982255, Press = -0.0606454215640589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 302000 -12626.434 -12626.434 -12694.184 -12694.184 262.1989 262.1989 31663.66 31663.66 -2082.968 -2082.968 303000 -12629.624 -12629.624 -12694.378 -12694.378 250.60446 250.60446 31615.864 31615.864 2177.2246 2177.2246 Loop time of 8.5596 on 1 procs for 1000 steps with 2000 atoms Performance: 10.094 ns/day, 2.378 hours/ns, 116.828 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3701 | 8.3701 | 8.3701 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070995 | 0.070995 | 0.070995 | 0.0 | 0.83 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10724 | 0.10724 | 0.10724 | 0.0 | 1.25 Other | | 0.01121 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335758 ave 335758 max 335758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335758 Ave neighs/atom = 167.879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.425619122988, Press = 0.0530247858181107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 303000 -12629.624 -12629.624 -12694.378 -12694.378 250.60446 250.60446 31615.864 31615.864 2177.2246 2177.2246 304000 -12626.997 -12626.997 -12692.382 -12692.382 253.04722 253.04722 31589.054 31589.054 4560.0739 4560.0739 Loop time of 9.61382 on 1 procs for 1000 steps with 2000 atoms Performance: 8.987 ns/day, 2.671 hours/ns, 104.017 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3459 | 9.3459 | 9.3459 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05087 | 0.05087 | 0.05087 | 0.0 | 0.53 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.20585 | 0.20585 | 0.20585 | 0.0 | 2.14 Other | | 0.01118 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335698 ave 335698 max 335698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335698 Ave neighs/atom = 167.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.430963961596, Press = -0.135295543367375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 304000 -12626.997 -12626.997 -12692.382 -12692.382 253.04722 253.04722 31589.054 31589.054 4560.0739 4560.0739 305000 -12628.248 -12628.248 -12695.677 -12695.677 260.96021 260.96021 31645.813 31645.813 -509.92387 -509.92387 Loop time of 8.58838 on 1 procs for 1000 steps with 2000 atoms Performance: 10.060 ns/day, 2.386 hours/ns, 116.436 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3008 | 8.3008 | 8.3008 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050637 | 0.050637 | 0.050637 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20568 | 0.20568 | 0.20568 | 0.0 | 2.39 Other | | 0.03121 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335894 ave 335894 max 335894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335894 Ave neighs/atom = 167.947 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.433131651521, Press = -0.265192926109212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 305000 -12628.248 -12628.248 -12695.677 -12695.677 260.96021 260.96021 31645.813 31645.813 -509.92387 -509.92387 306000 -12629.043 -12629.043 -12693.422 -12693.422 249.15293 249.15293 31652.707 31652.707 -1182.1295 -1182.1295 Loop time of 8.52535 on 1 procs for 1000 steps with 2000 atoms Performance: 10.134 ns/day, 2.368 hours/ns, 117.297 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3196 | 8.3196 | 8.3196 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030318 | 0.030318 | 0.030318 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1646 | 0.1646 | 0.1646 | 0.0 | 1.93 Other | | 0.01085 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335632 ave 335632 max 335632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335632 Ave neighs/atom = 167.816 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.434995586637, Press = -0.0850696971812942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 306000 -12629.043 -12629.043 -12693.422 -12693.422 249.15293 249.15293 31652.707 31652.707 -1182.1295 -1182.1295 307000 -12630.513 -12630.513 -12695.288 -12695.288 250.68385 250.68385 31630.207 31630.207 597.90525 597.90525 Loop time of 6.88482 on 1 procs for 1000 steps with 2000 atoms Performance: 12.549 ns/day, 1.912 hours/ns, 145.247 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6975 | 6.6975 | 6.6975 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030545 | 0.030545 | 0.030545 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14571 | 0.14571 | 0.14571 | 0.0 | 2.12 Other | | 0.01103 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335834 ave 335834 max 335834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335834 Ave neighs/atom = 167.917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.432254665295, Press = -0.0752505320525656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 307000 -12630.513 -12630.513 -12695.288 -12695.288 250.68385 250.68385 31630.207 31630.207 597.90525 597.90525 308000 -12627.138 -12627.138 -12693.579 -12693.579 257.1316 257.1316 31639.14 31639.14 364.09265 364.09265 Loop time of 7.761 on 1 procs for 1000 steps with 2000 atoms Performance: 11.133 ns/day, 2.156 hours/ns, 128.849 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5231 | 7.5231 | 7.5231 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05073 | 0.05073 | 0.05073 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13596 | 0.13596 | 0.13596 | 0.0 | 1.75 Other | | 0.05122 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335842 ave 335842 max 335842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335842 Ave neighs/atom = 167.921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.422033999538, Press = -0.0301419143319593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 308000 -12627.138 -12627.138 -12693.579 -12693.579 257.1316 257.1316 31639.14 31639.14 364.09265 364.09265 309000 -12629.443 -12629.443 -12694.274 -12694.274 250.90495 250.90495 31597.69 31597.69 3494.5111 3494.5111 Loop time of 8.9687 on 1 procs for 1000 steps with 2000 atoms Performance: 9.634 ns/day, 2.491 hours/ns, 111.499 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7397 | 8.7397 | 8.7397 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050819 | 0.050819 | 0.050819 | 0.0 | 0.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16689 | 0.16689 | 0.16689 | 0.0 | 1.86 Other | | 0.01122 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335588 ave 335588 max 335588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335588 Ave neighs/atom = 167.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.422005662593, Press = -0.0312292019200026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 309000 -12629.443 -12629.443 -12694.274 -12694.274 250.90495 250.90495 31597.69 31597.69 3494.5111 3494.5111 310000 -12627.596 -12627.596 -12693.575 -12693.575 255.34574 255.34574 31623.547 31623.547 1580.5967 1580.5967 Loop time of 8.57487 on 1 procs for 1000 steps with 2000 atoms Performance: 10.076 ns/day, 2.382 hours/ns, 116.620 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4059 | 8.4059 | 8.4059 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031035 | 0.031035 | 0.031035 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12667 | 0.12667 | 0.12667 | 0.0 | 1.48 Other | | 0.01124 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335950 ave 335950 max 335950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335950 Ave neighs/atom = 167.975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.421832014924, Press = -0.22763817232826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 310000 -12627.596 -12627.596 -12693.575 -12693.575 255.34574 255.34574 31623.547 31623.547 1580.5967 1580.5967 311000 -12626.852 -12626.852 -12694.31 -12694.31 261.07199 261.07199 31647.625 31647.625 -735.13358 -735.13358 Loop time of 7.91743 on 1 procs for 1000 steps with 2000 atoms Performance: 10.913 ns/day, 2.199 hours/ns, 126.304 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7285 | 7.7285 | 7.7285 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030804 | 0.030804 | 0.030804 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14684 | 0.14684 | 0.14684 | 0.0 | 1.85 Other | | 0.01126 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335762 ave 335762 max 335762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335762 Ave neighs/atom = 167.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.432663586548, Press = -0.190133301270159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 311000 -12626.852 -12626.852 -12694.31 -12694.31 261.07199 261.07199 31647.625 31647.625 -735.13358 -735.13358 312000 -12629.574 -12629.574 -12695.275 -12695.275 254.26977 254.26977 31648.894 31648.894 -1111.9518 -1111.9518 Loop time of 9.64794 on 1 procs for 1000 steps with 2000 atoms Performance: 8.955 ns/day, 2.680 hours/ns, 103.649 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4385 | 9.4385 | 9.4385 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030768 | 0.030768 | 0.030768 | 0.0 | 0.32 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16627 | 0.16627 | 0.16627 | 0.0 | 1.72 Other | | 0.01234 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335890 ave 335890 max 335890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335890 Ave neighs/atom = 167.945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.430978916078, Press = -0.109724066522496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 312000 -12629.574 -12629.574 -12695.275 -12695.275 254.26977 254.26977 31648.894 31648.894 -1111.9518 -1111.9518 313000 -12626.27 -12626.27 -12693.359 -12693.359 259.64224 259.64224 31634.592 31634.592 442.94321 442.94321 Loop time of 8.82193 on 1 procs for 1000 steps with 2000 atoms Performance: 9.794 ns/day, 2.451 hours/ns, 113.354 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6345 | 8.6345 | 8.6345 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030529 | 0.030529 | 0.030529 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14571 | 0.14571 | 0.14571 | 0.0 | 1.65 Other | | 0.01113 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335858 ave 335858 max 335858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335858 Ave neighs/atom = 167.929 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.437106430468, Press = 0.0397597648062328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 313000 -12626.27 -12626.27 -12693.359 -12693.359 259.64224 259.64224 31634.592 31634.592 442.94321 442.94321 314000 -12629.501 -12629.501 -12695.42 -12695.42 255.11578 255.11578 31595.206 31595.206 3617.2695 3617.2695 Loop time of 7.72139 on 1 procs for 1000 steps with 2000 atoms Performance: 11.190 ns/day, 2.145 hours/ns, 129.510 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5038 | 7.5038 | 7.5038 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050709 | 0.050709 | 0.050709 | 0.0 | 0.66 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15581 | 0.15581 | 0.15581 | 0.0 | 2.02 Other | | 0.01104 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335840 ave 335840 max 335840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335840 Ave neighs/atom = 167.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.438286547041, Press = -0.063801344292186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 314000 -12629.501 -12629.501 -12695.42 -12695.42 255.11578 255.11578 31595.206 31595.206 3617.2695 3617.2695 315000 -12626.162 -12626.162 -12694.009 -12694.009 262.57322 262.57322 31633.669 31633.669 569.5274 569.5274 Loop time of 8.22323 on 1 procs for 1000 steps with 2000 atoms Performance: 10.507 ns/day, 2.284 hours/ns, 121.607 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.007 | 8.007 | 8.007 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060601 | 0.060601 | 0.060601 | 0.0 | 0.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14464 | 0.14464 | 0.14464 | 0.0 | 1.76 Other | | 0.01092 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335894 ave 335894 max 335894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335894 Ave neighs/atom = 167.947 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.444407479383, Press = -0.240965485901155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 315000 -12626.162 -12626.162 -12694.009 -12694.009 262.57322 262.57322 31633.669 31633.669 569.5274 569.5274 316000 -12629.817 -12629.817 -12694.872 -12694.872 251.7703 251.7703 31657.327 31657.327 -1920.7181 -1920.7181 Loop time of 7.72497 on 1 procs for 1000 steps with 2000 atoms Performance: 11.185 ns/day, 2.146 hours/ns, 129.450 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5514 | 7.5514 | 7.5514 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037224 | 0.037224 | 0.037224 | 0.0 | 0.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12513 | 0.12513 | 0.12513 | 0.0 | 1.62 Other | | 0.01116 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335748 ave 335748 max 335748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335748 Ave neighs/atom = 167.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.445685837387, Press = -0.151735029093505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 316000 -12629.817 -12629.817 -12694.872 -12694.872 251.7703 251.7703 31657.327 31657.327 -1920.7181 -1920.7181 317000 -12627.812 -12627.812 -12693.097 -12693.097 252.65722 252.65722 31645.949 31645.949 -695.62424 -695.62424 Loop time of 8.83979 on 1 procs for 1000 steps with 2000 atoms Performance: 9.774 ns/day, 2.455 hours/ns, 113.125 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5816 | 8.5816 | 8.5816 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050694 | 0.050694 | 0.050694 | 0.0 | 0.57 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19631 | 0.19631 | 0.19631 | 0.0 | 2.22 Other | | 0.01116 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335948 ave 335948 max 335948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335948 Ave neighs/atom = 167.974 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.45052300513, Press = -0.102986117214397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 317000 -12627.812 -12627.812 -12693.097 -12693.097 252.65722 252.65722 31645.949 31645.949 -695.62424 -695.62424 318000 -12627.196 -12627.196 -12692.269 -12692.269 251.83938 251.83938 31643.881 31643.881 -146.38946 -146.38946 Loop time of 8.87979 on 1 procs for 1000 steps with 2000 atoms Performance: 9.730 ns/day, 2.467 hours/ns, 112.615 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6129 | 8.6129 | 8.6129 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070593 | 0.070593 | 0.070593 | 0.0 | 0.79 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1651 | 0.1651 | 0.1651 | 0.0 | 1.86 Other | | 0.03121 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335922 ave 335922 max 335922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335922 Ave neighs/atom = 167.961 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.452088516873, Press = -0.0885632615605143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 318000 -12627.196 -12627.196 -12692.269 -12692.269 251.83938 251.83938 31643.881 31643.881 -146.38946 -146.38946 319000 -12629.642 -12629.642 -12695.767 -12695.767 255.91354 255.91354 31640.909 31640.909 -539.88348 -539.88348 Loop time of 9.14605 on 1 procs for 1000 steps with 2000 atoms Performance: 9.447 ns/day, 2.541 hours/ns, 109.337 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9243 | 8.9243 | 8.9243 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070595 | 0.070595 | 0.070595 | 0.0 | 0.77 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.13992 | 0.13992 | 0.13992 | 0.0 | 1.53 Other | | 0.01119 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335822 ave 335822 max 335822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335822 Ave neighs/atom = 167.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.451958076601, Press = -0.0495536481769936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 319000 -12629.642 -12629.642 -12695.767 -12695.767 255.91354 255.91354 31640.909 31640.909 -539.88348 -539.88348 320000 -12628.058 -12628.058 -12693.413 -12693.413 252.92905 252.92905 31612.761 31612.761 2464.8508 2464.8508 Loop time of 7.26976 on 1 procs for 1000 steps with 2000 atoms Performance: 11.885 ns/day, 2.019 hours/ns, 137.556 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0827 | 7.0827 | 7.0827 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0305 | 0.0305 | 0.0305 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12543 | 0.12543 | 0.12543 | 0.0 | 1.73 Other | | 0.03108 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335902 ave 335902 max 335902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335902 Ave neighs/atom = 167.951 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.446578970055, Press = -0.0740308188804583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 320000 -12628.058 -12628.058 -12693.413 -12693.413 252.92905 252.92905 31612.761 31612.761 2464.8508 2464.8508 321000 -12632.608 -12632.608 -12697.308 -12697.308 250.39706 250.39706 31610.863 31610.863 1777.4968 1777.4968 Loop time of 8.85066 on 1 procs for 1000 steps with 2000 atoms Performance: 9.762 ns/day, 2.459 hours/ns, 112.986 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6627 | 8.6627 | 8.6627 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050885 | 0.050885 | 0.050885 | 0.0 | 0.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12572 | 0.12572 | 0.12572 | 0.0 | 1.42 Other | | 0.01129 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335790 ave 335790 max 335790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335790 Ave neighs/atom = 167.895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.439914638012, Press = -0.240265844681661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 321000 -12632.608 -12632.608 -12697.308 -12697.308 250.39706 250.39706 31610.863 31610.863 1777.4968 1777.4968 322000 -12626.625 -12626.625 -12694.302 -12694.302 261.9177 261.9177 31657.432 31657.432 -1816.7327 -1816.7327 Loop time of 8.339 on 1 procs for 1000 steps with 2000 atoms Performance: 10.361 ns/day, 2.316 hours/ns, 119.918 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1513 | 8.1513 | 8.1513 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050545 | 0.050545 | 0.050545 | 0.0 | 0.61 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12603 | 0.12603 | 0.12603 | 0.0 | 1.51 Other | | 0.01114 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335938 ave 335938 max 335938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335938 Ave neighs/atom = 167.969 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.435907466965, Press = -0.240466231343172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 322000 -12626.625 -12626.625 -12694.302 -12694.302 261.9177 261.9177 31657.432 31657.432 -1816.7327 -1816.7327 323000 -12630.341 -12630.341 -12694.305 -12694.305 247.54777 247.54777 31656.292 31656.292 -1800.3227 -1800.3227 Loop time of 6.83032 on 1 procs for 1000 steps with 2000 atoms Performance: 12.649 ns/day, 1.897 hours/ns, 146.406 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6242 | 6.6242 | 6.6242 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050936 | 0.050936 | 0.050936 | 0.0 | 0.75 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14418 | 0.14418 | 0.14418 | 0.0 | 2.11 Other | | 0.01097 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335930 ave 335930 max 335930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335930 Ave neighs/atom = 167.965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.435639312972, Press = -0.0420572152809874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 323000 -12630.341 -12630.341 -12694.305 -12694.305 247.54777 247.54777 31656.292 31656.292 -1800.3227 -1800.3227 324000 -12627.505 -12627.505 -12694.13 -12694.13 257.84601 257.84601 31634.744 31634.744 201.94284 201.94284 Loop time of 7.07542 on 1 procs for 1000 steps with 2000 atoms Performance: 12.211 ns/day, 1.965 hours/ns, 141.334 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.848 | 6.848 | 6.848 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090278 | 0.090278 | 0.090278 | 0.0 | 1.28 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12603 | 0.12603 | 0.12603 | 0.0 | 1.78 Other | | 0.0111 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335884 ave 335884 max 335884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335884 Ave neighs/atom = 167.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.437534890918, Press = 0.0148561628495154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 324000 -12627.505 -12627.505 -12694.13 -12694.13 257.84601 257.84601 31634.744 31634.744 201.94284 201.94284 325000 -12628.868 -12628.868 -12694.909 -12694.909 255.58299 255.58299 31623.774 31623.774 1062.0662 1062.0662 Loop time of 7.77276 on 1 procs for 1000 steps with 2000 atoms Performance: 11.116 ns/day, 2.159 hours/ns, 128.654 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5457 | 7.5457 | 7.5457 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050488 | 0.050488 | 0.050488 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16545 | 0.16545 | 0.16545 | 0.0 | 2.13 Other | | 0.01113 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335932 ave 335932 max 335932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335932 Ave neighs/atom = 167.966 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.43341720999, Press = -0.117397798308879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 325000 -12628.868 -12628.868 -12694.909 -12694.909 255.58299 255.58299 31623.774 31623.774 1062.0662 1062.0662 326000 -12629.644 -12629.644 -12693.307 -12693.307 246.38249 246.38249 31628.865 31628.865 852.37163 852.37163 Loop time of 9.03429 on 1 procs for 1000 steps with 2000 atoms Performance: 9.564 ns/day, 2.510 hours/ns, 110.689 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.776 | 8.776 | 8.776 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050658 | 0.050658 | 0.050658 | 0.0 | 0.56 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16025 | 0.16025 | 0.16025 | 0.0 | 1.77 Other | | 0.04738 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335938 ave 335938 max 335938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335938 Ave neighs/atom = 167.969 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.431671107044, Press = -0.182011293619671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 326000 -12629.644 -12629.644 -12693.307 -12693.307 246.38249 246.38249 31628.865 31628.865 852.37163 852.37163 327000 -12627.802 -12627.802 -12692.88 -12692.88 251.85748 251.85748 31664.15 31664.15 -2128.8297 -2128.8297 Loop time of 8.40637 on 1 procs for 1000 steps with 2000 atoms Performance: 10.278 ns/day, 2.335 hours/ns, 118.957 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1999 | 8.1999 | 8.1999 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030442 | 0.030442 | 0.030442 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16494 | 0.16494 | 0.16494 | 0.0 | 1.96 Other | | 0.01108 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335914 ave 335914 max 335914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335914 Ave neighs/atom = 167.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.428891882499, Press = -0.171925155776177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 327000 -12627.802 -12627.802 -12692.88 -12692.88 251.85748 251.85748 31664.15 31664.15 -2128.8297 -2128.8297 328000 -12631.377 -12631.377 -12696.974 -12696.974 253.86543 253.86543 31658.518 31658.518 -2230.0894 -2230.0894 Loop time of 7.75327 on 1 procs for 1000 steps with 2000 atoms Performance: 11.144 ns/day, 2.154 hours/ns, 128.978 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5154 | 7.5154 | 7.5154 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071013 | 0.071013 | 0.071013 | 0.0 | 0.92 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1356 | 0.1356 | 0.1356 | 0.0 | 1.75 Other | | 0.03127 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335884 ave 335884 max 335884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335884 Ave neighs/atom = 167.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.420860227936, Press = -0.010785348868778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 328000 -12631.377 -12631.377 -12696.974 -12696.974 253.86543 253.86543 31658.518 31658.518 -2230.0894 -2230.0894 329000 -12627.845 -12627.845 -12693.967 -12693.967 255.89692 255.89692 31627.192 31627.192 914.9333 914.9333 Loop time of 9.12066 on 1 procs for 1000 steps with 2000 atoms Performance: 9.473 ns/day, 2.534 hours/ns, 109.641 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8739 | 8.8739 | 8.8739 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090502 | 0.090502 | 0.090502 | 0.0 | 0.99 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.14518 | 0.14518 | 0.14518 | 0.0 | 1.59 Other | | 0.01102 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335810 ave 335810 max 335810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335810 Ave neighs/atom = 167.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.414539445985, Press = 0.0155271012602347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 329000 -12627.845 -12627.845 -12693.967 -12693.967 255.89692 255.89692 31627.192 31627.192 914.9333 914.9333 330000 -12631.243 -12631.243 -12696.064 -12696.064 250.86615 250.86615 31615.768 31615.768 1862.4384 1862.4384 Loop time of 8.04812 on 1 procs for 1000 steps with 2000 atoms Performance: 10.735 ns/day, 2.236 hours/ns, 124.253 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8416 | 7.8416 | 7.8416 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050689 | 0.050689 | 0.050689 | 0.0 | 0.63 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14471 | 0.14471 | 0.14471 | 0.0 | 1.80 Other | | 0.01113 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335940 ave 335940 max 335940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335940 Ave neighs/atom = 167.97 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.408379132532, Press = -0.0902744299095817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 330000 -12631.243 -12631.243 -12696.064 -12696.064 250.86615 250.86615 31615.768 31615.768 1862.4384 1862.4384 331000 -12628.187 -12628.187 -12694.355 -12694.355 256.07853 256.07853 31634.334 31634.334 365.98035 365.98035 Loop time of 9.45973 on 1 procs for 1000 steps with 2000 atoms Performance: 9.133 ns/day, 2.628 hours/ns, 105.711 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2519 | 9.2519 | 9.2519 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050779 | 0.050779 | 0.050779 | 0.0 | 0.54 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14585 | 0.14585 | 0.14585 | 0.0 | 1.54 Other | | 0.01122 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335728 ave 335728 max 335728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335728 Ave neighs/atom = 167.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.404843855749, Press = -0.184969201049193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 331000 -12628.187 -12628.187 -12694.355 -12694.355 256.07853 256.07853 31634.334 31634.334 365.98035 365.98035 332000 -12630.458 -12630.458 -12694.653 -12694.653 248.44171 248.44171 31645.279 31645.279 -698.97178 -698.97178 Loop time of 8.84176 on 1 procs for 1000 steps with 2000 atoms Performance: 9.772 ns/day, 2.456 hours/ns, 113.100 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5838 | 8.5838 | 8.5838 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03095 | 0.03095 | 0.03095 | 0.0 | 0.35 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19571 | 0.19571 | 0.19571 | 0.0 | 2.21 Other | | 0.03124 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335888 ave 335888 max 335888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335888 Ave neighs/atom = 167.944 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.40109389675, Press = -0.136715933910885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 332000 -12630.458 -12630.458 -12694.653 -12694.653 248.44171 248.44171 31645.279 31645.279 -698.97178 -698.97178 333000 -12629.781 -12629.781 -12695.8 -12695.8 255.50101 255.50101 31631.926 31631.926 266.49409 266.49409 Loop time of 6.10795 on 1 procs for 1000 steps with 2000 atoms Performance: 14.146 ns/day, 1.697 hours/ns, 163.721 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9609 | 5.9609 | 5.9609 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050601 | 0.050601 | 0.050601 | 0.0 | 0.83 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.08531 | 0.08531 | 0.08531 | 0.0 | 1.40 Other | | 0.01113 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335866 ave 335866 max 335866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335866 Ave neighs/atom = 167.933 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.400911744046, Press = -0.0503919376331403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 333000 -12629.781 -12629.781 -12695.8 -12695.8 255.50101 255.50101 31631.926 31631.926 266.49409 266.49409 334000 -12627.617 -12627.617 -12695.03 -12695.03 260.89597 260.89597 31609.643 31609.643 2564.4094 2564.4094 Loop time of 6.67991 on 1 procs for 1000 steps with 2000 atoms Performance: 12.934 ns/day, 1.856 hours/ns, 149.703 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5141 | 6.5141 | 6.5141 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050299 | 0.050299 | 0.050299 | 0.0 | 0.75 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10444 | 0.10444 | 0.10444 | 0.0 | 1.56 Other | | 0.01102 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335886 ave 335886 max 335886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335886 Ave neighs/atom = 167.943 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.393402618049, Press = -0.0863797209911065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 334000 -12627.617 -12627.617 -12695.03 -12695.03 260.89597 260.89597 31609.643 31609.643 2564.4094 2564.4094 335000 -12630.349 -12630.349 -12695.561 -12695.561 252.3764 252.3764 31599.379 31599.379 3229.4549 3229.4549 Loop time of 7.58843 on 1 procs for 1000 steps with 2000 atoms Performance: 11.386 ns/day, 2.108 hours/ns, 131.779 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3805 | 7.3805 | 7.3805 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050753 | 0.050753 | 0.050753 | 0.0 | 0.67 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.146 | 0.146 | 0.146 | 0.0 | 1.92 Other | | 0.01112 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335782 ave 335782 max 335782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335782 Ave neighs/atom = 167.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.388542631698, Press = -0.32599165901804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 335000 -12630.349 -12630.349 -12695.561 -12695.561 252.3764 252.3764 31599.379 31599.379 3229.4549 3229.4549 336000 -12627.369 -12627.369 -12692.831 -12692.831 253.34759 253.34759 31661.083 31661.083 -1800.8721 -1800.8721 Loop time of 6.78049 on 1 procs for 1000 steps with 2000 atoms Performance: 12.742 ns/day, 1.883 hours/ns, 147.482 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6119 | 6.6119 | 6.6119 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050702 | 0.050702 | 0.050702 | 0.0 | 0.75 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.10664 | 0.10664 | 0.10664 | 0.0 | 1.57 Other | | 0.01118 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335878 ave 335878 max 335878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335878 Ave neighs/atom = 167.939 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.389578009325, Press = -0.236530756653004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 336000 -12627.369 -12627.369 -12692.831 -12692.831 253.34759 253.34759 31661.083 31661.083 -1800.8721 -1800.8721 337000 -12629.289 -12629.289 -12695.405 -12695.405 255.87253 255.87253 31675.325 31675.325 -3370.3216 -3370.3216 Loop time of 7.03652 on 1 procs for 1000 steps with 2000 atoms Performance: 12.279 ns/day, 1.955 hours/ns, 142.116 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8271 | 6.8271 | 6.8271 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050462 | 0.050462 | 0.050462 | 0.0 | 0.72 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14786 | 0.14786 | 0.14786 | 0.0 | 2.10 Other | | 0.01112 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335770 ave 335770 max 335770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335770 Ave neighs/atom = 167.885 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.393486389051, Press = -0.0964200347167959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 337000 -12629.289 -12629.289 -12695.405 -12695.405 255.87253 255.87253 31675.325 31675.325 -3370.3216 -3370.3216 338000 -12629.628 -12629.628 -12694.727 -12694.727 251.93933 251.93933 31638.964 31638.964 -52.113271 -52.113271 Loop time of 6.8362 on 1 procs for 1000 steps with 2000 atoms Performance: 12.639 ns/day, 1.899 hours/ns, 146.280 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6712 | 6.6712 | 6.6712 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050261 | 0.050261 | 0.050261 | 0.0 | 0.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10331 | 0.10331 | 0.10331 | 0.0 | 1.51 Other | | 0.01138 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335686 ave 335686 max 335686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335686 Ave neighs/atom = 167.843 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.398787041192, Press = -0.00628781810354096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 338000 -12629.628 -12629.628 -12694.727 -12694.727 251.93933 251.93933 31638.964 31638.964 -52.113271 -52.113271 339000 -12627.92 -12627.92 -12694.115 -12694.115 256.18227 256.18227 31632.968 31632.968 631.28978 631.28978 Loop time of 9.6085 on 1 procs for 1000 steps with 2000 atoms Performance: 8.992 ns/day, 2.669 hours/ns, 104.074 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3174 | 9.3174 | 9.3174 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05091 | 0.05091 | 0.05091 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22877 | 0.22877 | 0.22877 | 0.0 | 2.38 Other | | 0.01135 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335786 ave 335786 max 335786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335786 Ave neighs/atom = 167.893 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.397158115289, Press = -0.0491775646295618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 339000 -12627.92 -12627.92 -12694.115 -12694.115 256.18227 256.18227 31632.968 31632.968 631.28978 631.28978 340000 -12631.736 -12631.736 -12695.418 -12695.418 246.45779 246.45779 31612.525 31612.525 1914.5877 1914.5877 Loop time of 9.54764 on 1 procs for 1000 steps with 2000 atoms Performance: 9.049 ns/day, 2.652 hours/ns, 104.738 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2973 | 9.2973 | 9.2973 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030619 | 0.030619 | 0.030619 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1883 | 0.1883 | 0.1883 | 0.0 | 1.97 Other | | 0.03135 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335696 ave 335696 max 335696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335696 Ave neighs/atom = 167.848 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.388942760395, Press = -0.0936699764453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 340000 -12631.736 -12631.736 -12695.418 -12695.418 246.45779 246.45779 31612.525 31612.525 1914.5877 1914.5877 341000 -12628.614 -12628.614 -12693.911 -12693.911 252.70398 252.70398 31629.405 31629.405 774.56321 774.56321 Loop time of 9.47539 on 1 procs for 1000 steps with 2000 atoms Performance: 9.118 ns/day, 2.632 hours/ns, 105.537 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.265 | 9.265 | 9.265 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030459 | 0.030459 | 0.030459 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16863 | 0.16863 | 0.16863 | 0.0 | 1.78 Other | | 0.0113 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335930 ave 335930 max 335930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335930 Ave neighs/atom = 167.965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.385113193775, Press = -0.202609459953941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 341000 -12628.614 -12628.614 -12693.911 -12693.911 252.70398 252.70398 31629.405 31629.405 774.56321 774.56321 342000 -12630.173 -12630.173 -12695.256 -12695.256 251.87592 251.87592 31669.961 31669.961 -3071.8748 -3071.8748 Loop time of 9.55919 on 1 procs for 1000 steps with 2000 atoms Performance: 9.038 ns/day, 2.655 hours/ns, 104.611 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.299 | 9.299 | 9.299 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05074 | 0.05074 | 0.05074 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19816 | 0.19816 | 0.19816 | 0.0 | 2.07 Other | | 0.01129 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335884 ave 335884 max 335884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335884 Ave neighs/atom = 167.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.384438112306, Press = -0.241254231070269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 342000 -12630.173 -12630.173 -12695.256 -12695.256 251.87592 251.87592 31669.961 31669.961 -3071.8748 -3071.8748 343000 -12629.387 -12629.387 -12694.101 -12694.101 250.44768 250.44768 31655.244 31655.244 -1564.2259 -1564.2259 Loop time of 9.63663 on 1 procs for 1000 steps with 2000 atoms Performance: 8.966 ns/day, 2.677 hours/ns, 103.771 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4052 | 9.4052 | 9.4052 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051621 | 0.051621 | 0.051621 | 0.0 | 0.54 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16849 | 0.16849 | 0.16849 | 0.0 | 1.75 Other | | 0.0113 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335902 ave 335902 max 335902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335902 Ave neighs/atom = 167.951 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.383675460893, Press = -0.00350868215764265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 343000 -12629.387 -12629.387 -12694.101 -12694.101 250.44768 250.44768 31655.244 31655.244 -1564.2259 -1564.2259 344000 -12624.988 -12624.988 -12690.818 -12690.818 254.76826 254.76826 31630.998 31630.998 1331.2981 1331.2981 Loop time of 9.51453 on 1 procs for 1000 steps with 2000 atoms Performance: 9.081 ns/day, 2.643 hours/ns, 105.102 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3045 | 9.3045 | 9.3045 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0507 | 0.0507 | 0.0507 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10819 | 0.10819 | 0.10819 | 0.0 | 1.14 Other | | 0.05114 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335848 ave 335848 max 335848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335848 Ave neighs/atom = 167.924 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.385769029379, Press = -0.0553372446503305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 344000 -12624.988 -12624.988 -12690.818 -12690.818 254.76826 254.76826 31630.998 31630.998 1331.2981 1331.2981 345000 -12629.877 -12629.877 -12695.854 -12695.854 255.33603 255.33603 31626.803 31626.803 564.76379 564.76379 Loop time of 9.54616 on 1 procs for 1000 steps with 2000 atoms Performance: 9.051 ns/day, 2.652 hours/ns, 104.754 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2658 | 9.2658 | 9.2658 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050618 | 0.050618 | 0.050618 | 0.0 | 0.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21833 | 0.21833 | 0.21833 | 0.0 | 2.29 Other | | 0.01136 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335730 ave 335730 max 335730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335730 Ave neighs/atom = 167.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.389177723918, Press = -0.115251646591772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 345000 -12629.877 -12629.877 -12695.854 -12695.854 255.33603 255.33603 31626.803 31626.803 564.76379 564.76379 346000 -12625.965 -12625.965 -12691.653 -12691.653 254.22094 254.22094 31646.86 31646.86 -295.76936 -295.76936 Loop time of 9.58758 on 1 procs for 1000 steps with 2000 atoms Performance: 9.012 ns/day, 2.663 hours/ns, 104.302 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2769 | 9.2769 | 9.2769 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050563 | 0.050563 | 0.050563 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20873 | 0.20873 | 0.20873 | 0.0 | 2.18 Other | | 0.05132 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335986 ave 335986 max 335986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335986 Ave neighs/atom = 167.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.391910933766, Press = -0.125498256323224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 346000 -12625.965 -12625.965 -12691.653 -12691.653 254.22094 254.22094 31646.86 31646.86 -295.76936 -295.76936 347000 -12628.349 -12628.349 -12694.239 -12694.239 255.0013 255.0013 31645.775 31645.775 -538.07977 -538.07977 Loop time of 9.59349 on 1 procs for 1000 steps with 2000 atoms Performance: 9.006 ns/day, 2.665 hours/ns, 104.237 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2737 | 9.2737 | 9.2737 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090807 | 0.090807 | 0.090807 | 0.0 | 0.95 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21764 | 0.21764 | 0.21764 | 0.0 | 2.27 Other | | 0.01135 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335752 ave 335752 max 335752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335752 Ave neighs/atom = 167.876 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.391772122026, Press = -0.0720686168607157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 347000 -12628.349 -12628.349 -12694.239 -12694.239 255.0013 255.0013 31645.775 31645.775 -538.07977 -538.07977 348000 -12629.747 -12629.747 -12694.381 -12694.381 250.1403 250.1403 31610.989 31610.989 2493.0154 2493.0154 Loop time of 9.49183 on 1 procs for 1000 steps with 2000 atoms Performance: 9.103 ns/day, 2.637 hours/ns, 105.354 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1619 | 9.1619 | 9.1619 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15073 | 0.15073 | 0.15073 | 0.0 | 1.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16748 | 0.16748 | 0.16748 | 0.0 | 1.76 Other | | 0.01165 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335772 ave 335772 max 335772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335772 Ave neighs/atom = 167.886 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.389870746771, Press = -0.0206609630028403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 348000 -12629.747 -12629.747 -12694.381 -12694.381 250.1403 250.1403 31610.989 31610.989 2493.0154 2493.0154 349000 -12626.473 -12626.473 -12692.625 -12692.625 256.0146 256.0146 31602.407 31602.407 3396.0318 3396.0318 Loop time of 9.45889 on 1 procs for 1000 steps with 2000 atoms Performance: 9.134 ns/day, 2.627 hours/ns, 105.721 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2501 | 9.2501 | 9.2501 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050334 | 0.050334 | 0.050334 | 0.0 | 0.53 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12719 | 0.12719 | 0.12719 | 0.0 | 1.34 Other | | 0.0312 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335830 ave 335830 max 335830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335830 Ave neighs/atom = 167.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.391367032863, Press = -0.142889889765186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 349000 -12626.473 -12626.473 -12692.625 -12692.625 256.0146 256.0146 31602.407 31602.407 3396.0318 3396.0318 350000 -12631.012 -12631.012 -12693.643 -12693.643 242.38599 242.38599 31642.65 31642.65 -303.8742 -303.8742 Loop time of 9.55933 on 1 procs for 1000 steps with 2000 atoms Performance: 9.038 ns/day, 2.655 hours/ns, 104.610 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2694 | 9.2694 | 9.2694 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090754 | 0.090754 | 0.090754 | 0.0 | 0.95 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.16793 | 0.16793 | 0.16793 | 0.0 | 1.76 Other | | 0.03125 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335920 ave 335920 max 335920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335920 Ave neighs/atom = 167.96 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.390898513052, Press = -0.364441191416928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 350000 -12631.012 -12631.012 -12693.643 -12693.643 242.38599 242.38599 31642.65 31642.65 -303.8742 -303.8742 351000 -12631.903 -12631.903 -12694.406 -12694.406 241.89165 241.89165 31665.81 31665.81 -2474.4513 -2474.4513 Loop time of 9.52705 on 1 procs for 1000 steps with 2000 atoms Performance: 9.069 ns/day, 2.646 hours/ns, 104.964 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2974 | 9.2974 | 9.2974 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030693 | 0.030693 | 0.030693 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16742 | 0.16742 | 0.16742 | 0.0 | 1.76 Other | | 0.03146 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335804 ave 335804 max 335804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335804 Ave neighs/atom = 167.902 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.388858063556, Press = -0.122050779102571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 351000 -12631.903 -12631.903 -12694.406 -12694.406 241.89165 241.89165 31665.81 31665.81 -2474.4513 -2474.4513 352000 -12629.105 -12629.105 -12693.945 -12693.945 250.93703 250.93703 31634.233 31634.233 347.3615 347.3615 Loop time of 9.55757 on 1 procs for 1000 steps with 2000 atoms Performance: 9.040 ns/day, 2.655 hours/ns, 104.629 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2883 | 9.2883 | 9.2883 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070496 | 0.070496 | 0.070496 | 0.0 | 0.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18755 | 0.18755 | 0.18755 | 0.0 | 1.96 Other | | 0.01123 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335748 ave 335748 max 335748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335748 Ave neighs/atom = 167.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.379461036181, Press = -0.0514736648638836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 352000 -12629.105 -12629.105 -12693.945 -12693.945 250.93703 250.93703 31634.233 31634.233 347.3615 347.3615 353000 -12630.649 -12630.649 -12695.497 -12695.497 250.9677 250.9677 31624.784 31624.784 914.94797 914.94797 Loop time of 9.60343 on 1 procs for 1000 steps with 2000 atoms Performance: 8.997 ns/day, 2.668 hours/ns, 104.129 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3634 | 9.3634 | 9.3634 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050708 | 0.050708 | 0.050708 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17812 | 0.17812 | 0.17812 | 0.0 | 1.85 Other | | 0.01122 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335860 ave 335860 max 335860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335860 Ave neighs/atom = 167.93 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.378212366588, Press = -0.0712523433078542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 353000 -12630.649 -12630.649 -12695.497 -12695.497 250.9677 250.9677 31624.784 31624.784 914.94797 914.94797 354000 -12626.776 -12626.776 -12692.286 -12692.286 253.5306 253.5306 31647.545 31647.545 -396.10441 -396.10441 Loop time of 9.50899 on 1 procs for 1000 steps with 2000 atoms Performance: 9.086 ns/day, 2.641 hours/ns, 105.164 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2802 | 9.2802 | 9.2802 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070381 | 0.070381 | 0.070381 | 0.0 | 0.74 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14725 | 0.14725 | 0.14725 | 0.0 | 1.55 Other | | 0.01111 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335830 ave 335830 max 335830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335830 Ave neighs/atom = 167.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.377476293374, Press = -0.192247759014732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 354000 -12626.776 -12626.776 -12692.286 -12692.286 253.5306 253.5306 31647.545 31647.545 -396.10441 -396.10441 355000 -12630.397 -12630.397 -12693.365 -12693.365 243.69325 243.69325 31671.922 31671.922 -2785.8711 -2785.8711 Loop time of 9.51602 on 1 procs for 1000 steps with 2000 atoms Performance: 9.079 ns/day, 2.643 hours/ns, 105.086 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1965 | 9.1965 | 9.1965 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090512 | 0.090512 | 0.090512 | 0.0 | 0.95 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21772 | 0.21772 | 0.21772 | 0.0 | 2.29 Other | | 0.01125 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335654 ave 335654 max 335654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335654 Ave neighs/atom = 167.827 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.379928398869, Press = -0.0750591145107854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 355000 -12630.397 -12630.397 -12693.365 -12693.365 243.69325 243.69325 31671.922 31671.922 -2785.8711 -2785.8711 356000 -12626.611 -12626.611 -12692.225 -12692.225 253.9326 253.9326 31640.133 31640.133 204.74769 204.74769 Loop time of 9.6013 on 1 procs for 1000 steps with 2000 atoms Performance: 8.999 ns/day, 2.667 hours/ns, 104.153 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4106 | 9.4106 | 9.4106 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030669 | 0.030669 | 0.030669 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14874 | 0.14874 | 0.14874 | 0.0 | 1.55 Other | | 0.01124 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335738 ave 335738 max 335738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335738 Ave neighs/atom = 167.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.377797242109, Press = 0.0599463012356359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 356000 -12626.611 -12626.611 -12692.225 -12692.225 253.9326 253.9326 31640.133 31640.133 204.74769 204.74769 357000 -12629.337 -12629.337 -12695.496 -12695.496 256.0431 256.0431 31605.401 31605.401 2862.0873 2862.0873 Loop time of 9.49004 on 1 procs for 1000 steps with 2000 atoms Performance: 9.104 ns/day, 2.636 hours/ns, 105.374 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2209 | 9.2209 | 9.2209 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070634 | 0.070634 | 0.070634 | 0.0 | 0.74 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16735 | 0.16735 | 0.16735 | 0.0 | 1.76 Other | | 0.03117 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335792 ave 335792 max 335792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335792 Ave neighs/atom = 167.896 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.379459496784, Press = -0.0757136872022105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 357000 -12629.337 -12629.337 -12695.496 -12695.496 256.0431 256.0431 31605.401 31605.401 2862.0873 2862.0873 358000 -12628.442 -12628.442 -12693.489 -12693.489 251.74151 251.74151 31636.919 31636.919 377.97584 377.97584 Loop time of 9.59827 on 1 procs for 1000 steps with 2000 atoms Performance: 9.002 ns/day, 2.666 hours/ns, 104.185 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.368 | 9.368 | 9.368 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070657 | 0.070657 | 0.070657 | 0.0 | 0.74 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.14836 | 0.14836 | 0.14836 | 0.0 | 1.55 Other | | 0.01122 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335824 ave 335824 max 335824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335824 Ave neighs/atom = 167.912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.378161902261, Press = -0.133885842788578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 358000 -12628.442 -12628.442 -12693.489 -12693.489 251.74151 251.74151 31636.919 31636.919 377.97584 377.97584 359000 -12627.702 -12627.702 -12694.906 -12694.906 260.08484 260.08484 31662.96 31662.96 -1885.0527 -1885.0527 Loop time of 9.55179 on 1 procs for 1000 steps with 2000 atoms Performance: 9.045 ns/day, 2.653 hours/ns, 104.692 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3617 | 9.3617 | 9.3617 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050531 | 0.050531 | 0.050531 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12828 | 0.12828 | 0.12828 | 0.0 | 1.34 Other | | 0.01129 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335592 ave 335592 max 335592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335592 Ave neighs/atom = 167.796 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.378177405475, Press = -0.0980384611127689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 359000 -12627.702 -12627.702 -12694.906 -12694.906 260.08484 260.08484 31662.96 31662.96 -1885.0527 -1885.0527 360000 -12629.947 -12629.947 -12695.687 -12695.687 254.42228 254.42228 31637.616 31637.616 -35.461235 -35.461235 Loop time of 9.54412 on 1 procs for 1000 steps with 2000 atoms Performance: 9.053 ns/day, 2.651 hours/ns, 104.777 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2944 | 9.2944 | 9.2944 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090574 | 0.090574 | 0.090574 | 0.0 | 0.95 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14781 | 0.14781 | 0.14781 | 0.0 | 1.55 Other | | 0.0113 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335390 ave 335390 max 335390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335390 Ave neighs/atom = 167.695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.378541389334, Press = -0.00367977294697308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 360000 -12629.947 -12629.947 -12695.687 -12695.687 254.42228 254.42228 31637.616 31637.616 -35.461235 -35.461235 361000 -12628.307 -12628.307 -12695.411 -12695.411 259.70047 259.70047 31601.711 31601.711 3191.7088 3191.7088 Loop time of 9.45187 on 1 procs for 1000 steps with 2000 atoms Performance: 9.141 ns/day, 2.626 hours/ns, 105.799 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1533 | 9.1533 | 9.1533 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090395 | 0.090395 | 0.090395 | 0.0 | 0.96 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.19689 | 0.19689 | 0.19689 | 0.0 | 2.08 Other | | 0.01124 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335788 ave 335788 max 335788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335788 Ave neighs/atom = 167.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.375562879992, Press = -0.0843076073286752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 361000 -12628.307 -12628.307 -12695.411 -12695.411 259.70047 259.70047 31601.711 31601.711 3191.7088 3191.7088 362000 -12630.51 -12630.51 -12695.284 -12695.284 250.68487 250.68487 31636.755 31636.755 151.00373 151.00373 Loop time of 9.50332 on 1 procs for 1000 steps with 2000 atoms Performance: 9.092 ns/day, 2.640 hours/ns, 105.226 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2144 | 9.2144 | 9.2144 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050491 | 0.050491 | 0.050491 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20722 | 0.20722 | 0.20722 | 0.0 | 2.18 Other | | 0.0312 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335746 ave 335746 max 335746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335746 Ave neighs/atom = 167.873 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.368694504642, Press = -0.249294673037212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 362000 -12630.51 -12630.51 -12695.284 -12695.284 250.68487 250.68487 31636.755 31636.755 151.00373 151.00373 363000 -12628.879 -12628.879 -12695.209 -12695.209 256.70263 256.70263 31660.859 31660.859 -1978.3286 -1978.3286 Loop time of 9.58208 on 1 procs for 1000 steps with 2000 atoms Performance: 9.017 ns/day, 2.662 hours/ns, 104.361 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3711 | 9.3711 | 9.3711 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030539 | 0.030539 | 0.030539 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16865 | 0.16865 | 0.16865 | 0.0 | 1.76 Other | | 0.01179 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335662 ave 335662 max 335662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335662 Ave neighs/atom = 167.831 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.368903830704, Press = -0.0985231013331458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 363000 -12628.879 -12628.879 -12695.209 -12695.209 256.70263 256.70263 31660.859 31660.859 -1978.3286 -1978.3286 364000 -12628.66 -12628.66 -12692.724 -12692.724 247.93185 247.93185 31646.259 31646.259 -500.35286 -500.35286 Loop time of 9.58434 on 1 procs for 1000 steps with 2000 atoms Performance: 9.015 ns/day, 2.662 hours/ns, 104.337 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2736 | 9.2736 | 9.2736 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050793 | 0.050793 | 0.050793 | 0.0 | 0.53 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24865 | 0.24865 | 0.24865 | 0.0 | 2.59 Other | | 0.01125 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335718 ave 335718 max 335718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335718 Ave neighs/atom = 167.859 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.367088531602, Press = 0.00953456355615596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 364000 -12628.66 -12628.66 -12692.724 -12692.724 247.93185 247.93185 31646.259 31646.259 -500.35286 -500.35286 365000 -12630.192 -12630.192 -12693.742 -12693.742 245.9455 245.9455 31625.666 31625.666 1172.0624 1172.0624 Loop time of 9.56666 on 1 procs for 1000 steps with 2000 atoms Performance: 9.031 ns/day, 2.657 hours/ns, 104.530 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2769 | 9.2769 | 9.2769 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11098 | 0.11098 | 0.11098 | 0.0 | 1.16 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14751 | 0.14751 | 0.14751 | 0.0 | 1.54 Other | | 0.03123 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335846 ave 335846 max 335846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335846 Ave neighs/atom = 167.923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.367753968585, Press = -0.0297373756057923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 365000 -12630.192 -12630.192 -12693.742 -12693.742 245.9455 245.9455 31625.666 31625.666 1172.0624 1172.0624 366000 -12626.816 -12626.816 -12692.803 -12692.803 255.37474 255.37474 31622.947 31622.947 1640.3766 1640.3766 Loop time of 9.49579 on 1 procs for 1000 steps with 2000 atoms Performance: 9.099 ns/day, 2.638 hours/ns, 105.310 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.207 | 9.207 | 9.207 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030741 | 0.030741 | 0.030741 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24691 | 0.24691 | 0.24691 | 0.0 | 2.60 Other | | 0.01115 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335726 ave 335726 max 335726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335726 Ave neighs/atom = 167.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.36231476426, Press = -0.0750194677960788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 366000 -12626.816 -12626.816 -12692.803 -12692.803 255.37474 255.37474 31622.947 31622.947 1640.3766 1640.3766 367000 -12629.987 -12629.987 -12694.476 -12694.476 249.58201 249.58201 31626.309 31626.309 1025.6694 1025.6694 Loop time of 9.54165 on 1 procs for 1000 steps with 2000 atoms Performance: 9.055 ns/day, 2.650 hours/ns, 104.804 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3524 | 9.3524 | 9.3524 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070468 | 0.070468 | 0.070468 | 0.0 | 0.74 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10749 | 0.10749 | 0.10749 | 0.0 | 1.13 Other | | 0.01128 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335840 ave 335840 max 335840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335840 Ave neighs/atom = 167.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.368698711793, Press = -0.14480511028635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 367000 -12629.987 -12629.987 -12694.476 -12694.476 249.58201 249.58201 31626.309 31626.309 1025.6694 1025.6694 368000 -12625.829 -12625.829 -12691.535 -12691.535 254.28905 254.28905 31659.945 31659.945 -1458.8091 -1458.8091 Loop time of 9.58731 on 1 procs for 1000 steps with 2000 atoms Performance: 9.012 ns/day, 2.663 hours/ns, 104.305 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3872 | 9.3872 | 9.3872 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031173 | 0.031173 | 0.031173 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15759 | 0.15759 | 0.15759 | 0.0 | 1.64 Other | | 0.01136 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335822 ave 335822 max 335822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335822 Ave neighs/atom = 167.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.370815407176, Press = -0.110022833348766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 368000 -12625.829 -12625.829 -12691.535 -12691.535 254.28905 254.28905 31659.945 31659.945 -1458.8091 -1458.8091 369000 -12630.541 -12630.541 -12694.895 -12694.895 249.05893 249.05893 31645.597 31645.597 -891.53018 -891.53018 Loop time of 9.56285 on 1 procs for 1000 steps with 2000 atoms Performance: 9.035 ns/day, 2.656 hours/ns, 104.571 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2131 | 9.2131 | 9.2131 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070577 | 0.070577 | 0.070577 | 0.0 | 0.74 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24779 | 0.24779 | 0.24779 | 0.0 | 2.59 Other | | 0.03139 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335768 ave 335768 max 335768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335768 Ave neighs/atom = 167.884 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.375458516445, Press = -0.0568973565482502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 369000 -12630.541 -12630.541 -12694.895 -12694.895 249.05893 249.05893 31645.597 31645.597 -891.53018 -891.53018 370000 -12625.983 -12625.983 -12693.558 -12693.558 261.51984 261.51984 31617.499 31617.499 1994.7093 1994.7093 Loop time of 9.55426 on 1 procs for 1000 steps with 2000 atoms Performance: 9.043 ns/day, 2.654 hours/ns, 104.665 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3044 | 9.3044 | 9.3044 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050546 | 0.050546 | 0.050546 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1881 | 0.1881 | 0.1881 | 0.0 | 1.97 Other | | 0.01117 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335910 ave 335910 max 335910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335910 Ave neighs/atom = 167.955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.379258125367, Press = 0.0209938579525979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 370000 -12625.983 -12625.983 -12693.558 -12693.558 261.51984 261.51984 31617.499 31617.499 1994.7093 1994.7093 371000 -12629.919 -12629.919 -12694.425 -12694.425 249.64417 249.64417 31591.904 31591.904 4023.2126 4023.2126 Loop time of 9.54638 on 1 procs for 1000 steps with 2000 atoms Performance: 9.051 ns/day, 2.652 hours/ns, 104.752 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3161 | 9.3161 | 9.3161 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070672 | 0.070672 | 0.070672 | 0.0 | 0.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14837 | 0.14837 | 0.14837 | 0.0 | 1.55 Other | | 0.01122 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335856 ave 335856 max 335856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335856 Ave neighs/atom = 167.928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.383060689194, Press = -0.142187675808038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 371000 -12629.919 -12629.919 -12694.425 -12694.425 249.64417 249.64417 31591.904 31591.904 4023.2126 4023.2126 372000 -12627.693 -12627.693 -12693.989 -12693.989 256.57052 256.57052 31637.945 31637.945 195.78488 195.78488 Loop time of 9.55667 on 1 procs for 1000 steps with 2000 atoms Performance: 9.041 ns/day, 2.655 hours/ns, 104.639 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3076 | 9.3076 | 9.3076 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090723 | 0.090723 | 0.090723 | 0.0 | 0.95 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14712 | 0.14712 | 0.14712 | 0.0 | 1.54 Other | | 0.01117 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335940 ave 335940 max 335940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335940 Ave neighs/atom = 167.97 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.387881779163, Press = -0.191759218350797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 372000 -12627.693 -12627.693 -12693.989 -12693.989 256.57052 256.57052 31637.945 31637.945 195.78488 195.78488 373000 -12630.08 -12630.08 -12695.21 -12695.21 252.05833 252.05833 31647.281 31647.281 -1047.6756 -1047.6756 Loop time of 9.48191 on 1 procs for 1000 steps with 2000 atoms Performance: 9.112 ns/day, 2.634 hours/ns, 105.464 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2125 | 9.2125 | 9.2125 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11053 | 0.11053 | 0.11053 | 0.0 | 1.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12763 | 0.12763 | 0.12763 | 0.0 | 1.35 Other | | 0.03126 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335792 ave 335792 max 335792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335792 Ave neighs/atom = 167.896 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.381424893732, Press = -0.109578439138653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 373000 -12630.08 -12630.08 -12695.21 -12695.21 252.05833 252.05833 31647.281 31647.281 -1047.6756 -1047.6756 374000 -12629.913 -12629.913 -12695.542 -12695.542 253.99106 253.99106 31650.249 31650.249 -1232.67 -1232.67 Loop time of 9.6051 on 1 procs for 1000 steps with 2000 atoms Performance: 8.995 ns/day, 2.668 hours/ns, 104.111 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.414 | 9.414 | 9.414 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052015 | 0.052015 | 0.052015 | 0.0 | 0.54 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12795 | 0.12795 | 0.12795 | 0.0 | 1.33 Other | | 0.01113 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335916 ave 335916 max 335916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335916 Ave neighs/atom = 167.958 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.379259114571, Press = -0.0789990243390341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 374000 -12629.913 -12629.913 -12695.542 -12695.542 253.99106 253.99106 31650.249 31650.249 -1232.67 -1232.67 375000 -12627.264 -12627.264 -12693.371 -12693.371 255.84181 255.84181 31645.206 31645.206 -546.54222 -546.54222 Loop time of 9.51456 on 1 procs for 1000 steps with 2000 atoms Performance: 9.081 ns/day, 2.643 hours/ns, 105.102 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3154 | 9.3154 | 9.3154 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030704 | 0.030704 | 0.030704 | 0.0 | 0.32 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1572 | 0.1572 | 0.1572 | 0.0 | 1.65 Other | | 0.01122 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335880 ave 335880 max 335880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335880 Ave neighs/atom = 167.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.379455738759, Press = -0.0607588281487371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 375000 -12627.264 -12627.264 -12693.371 -12693.371 255.84181 255.84181 31645.206 31645.206 -546.54222 -546.54222 376000 -12629.184 -12629.184 -12694.337 -12694.337 252.14798 252.14798 31622.853 31622.853 1287.5107 1287.5107 Loop time of 9.52393 on 1 procs for 1000 steps with 2000 atoms Performance: 9.072 ns/day, 2.646 hours/ns, 104.999 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3341 | 9.3341 | 9.3341 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050558 | 0.050558 | 0.050558 | 0.0 | 0.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12813 | 0.12813 | 0.12813 | 0.0 | 1.35 Other | | 0.01113 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335904 ave 335904 max 335904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335904 Ave neighs/atom = 167.952 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.378810458442, Press = 0.0203726675884788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 376000 -12629.184 -12629.184 -12694.337 -12694.337 252.14798 252.14798 31622.853 31622.853 1287.5107 1287.5107 377000 -12626.656 -12626.656 -12693.708 -12693.708 259.49648 259.49648 31608.858 31608.858 2633.1903 2633.1903 Loop time of 9.47278 on 1 procs for 1000 steps with 2000 atoms Performance: 9.121 ns/day, 2.631 hours/ns, 105.566 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2431 | 9.2431 | 9.2431 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030478 | 0.030478 | 0.030478 | 0.0 | 0.32 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16812 | 0.16812 | 0.16812 | 0.0 | 1.77 Other | | 0.03106 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335876 ave 335876 max 335876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335876 Ave neighs/atom = 167.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.378399402472, Press = -0.0977023932056805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 377000 -12626.656 -12626.656 -12693.708 -12693.708 259.49648 259.49648 31608.858 31608.858 2633.1903 2633.1903 378000 -12629.619 -12629.619 -12695.782 -12695.782 256.05771 256.05771 31624.813 31624.813 907.0155 907.0155 Loop time of 9.6248 on 1 procs for 1000 steps with 2000 atoms Performance: 8.977 ns/day, 2.674 hours/ns, 103.898 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3948 | 9.3948 | 9.3948 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09052 | 0.09052 | 0.09052 | 0.0 | 0.94 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12828 | 0.12828 | 0.12828 | 0.0 | 1.33 Other | | 0.01114 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335928 ave 335928 max 335928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335928 Ave neighs/atom = 167.964 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.384065080608, Press = -0.13161554135554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 378000 -12629.619 -12629.619 -12695.782 -12695.782 256.05771 256.05771 31624.813 31624.813 907.0155 907.0155 379000 -12626.963 -12626.963 -12693.255 -12693.255 256.55673 256.55673 31642.475 31642.475 -438.97531 -438.97531 Loop time of 9.69888 on 1 procs for 1000 steps with 2000 atoms Performance: 8.908 ns/day, 2.694 hours/ns, 103.105 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4478 | 9.4478 | 9.4478 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050894 | 0.050894 | 0.050894 | 0.0 | 0.52 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16876 | 0.16876 | 0.16876 | 0.0 | 1.74 Other | | 0.03137 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335862 ave 335862 max 335862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335862 Ave neighs/atom = 167.931 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.386606655528, Press = -0.179829443394001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 379000 -12626.963 -12626.963 -12693.255 -12693.255 256.55673 256.55673 31642.475 31642.475 -438.97531 -438.97531 380000 -12628.976 -12628.976 -12694.821 -12694.821 254.827 254.827 31679.637 31679.637 -3774.0227 -3774.0227 Loop time of 9.60648 on 1 procs for 1000 steps with 2000 atoms Performance: 8.994 ns/day, 2.668 hours/ns, 104.096 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3959 | 9.3959 | 9.3959 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050808 | 0.050808 | 0.050808 | 0.0 | 0.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14833 | 0.14833 | 0.14833 | 0.0 | 1.54 Other | | 0.0114 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335952 ave 335952 max 335952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335952 Ave neighs/atom = 167.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.385852005066, Press = -0.128032168580938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 380000 -12628.976 -12628.976 -12694.821 -12694.821 254.827 254.827 31679.637 31679.637 -3774.0227 -3774.0227 381000 -12628.106 -12628.106 -12693.49 -12693.49 253.0403 253.0403 31650.833 31650.833 -949.04466 -949.04466 Loop time of 9.57894 on 1 procs for 1000 steps with 2000 atoms Performance: 9.020 ns/day, 2.661 hours/ns, 104.396 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3154 | 9.3154 | 9.3154 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073174 | 0.073174 | 0.073174 | 0.0 | 0.76 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15895 | 0.15895 | 0.15895 | 0.0 | 1.66 Other | | 0.03136 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335856 ave 335856 max 335856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335856 Ave neighs/atom = 167.928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.391077219428, Press = 0.0588307392428124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 381000 -12628.106 -12628.106 -12693.49 -12693.49 253.0403 253.0403 31650.833 31650.833 -949.04466 -949.04466 382000 -12627.624 -12627.624 -12693.084 -12693.084 253.33712 253.33712 31619.68 31619.68 1706.8633 1706.8633 Loop time of 9.61543 on 1 procs for 1000 steps with 2000 atoms Performance: 8.986 ns/day, 2.671 hours/ns, 104.000 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1647 | 9.1647 | 9.1647 | 0.0 | 95.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090621 | 0.090621 | 0.090621 | 0.0 | 0.94 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24873 | 0.24873 | 0.24873 | 0.0 | 2.59 Other | | 0.1114 | | | 1.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335822 ave 335822 max 335822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335822 Ave neighs/atom = 167.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.392573815912, Press = -0.0633499258083945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 382000 -12627.624 -12627.624 -12693.084 -12693.084 253.33712 253.33712 31619.68 31619.68 1706.8633 1706.8633 383000 -12629.393 -12629.393 -12695.002 -12695.002 253.91305 253.91305 31641.173 31641.173 -405.27685 -405.27685 Loop time of 8.19002 on 1 procs for 1000 steps with 2000 atoms Performance: 10.549 ns/day, 2.275 hours/ns, 122.100 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0201 | 8.0201 | 8.0201 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050379 | 0.050379 | 0.050379 | 0.0 | 0.62 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10844 | 0.10844 | 0.10844 | 0.0 | 1.32 Other | | 0.01111 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335914 ave 335914 max 335914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335914 Ave neighs/atom = 167.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.393954964207, Press = -0.105355255002895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 383000 -12629.393 -12629.393 -12695.002 -12695.002 253.91305 253.91305 31641.173 31641.173 -405.27685 -405.27685 384000 -12626.556 -12626.556 -12694.136 -12694.136 261.54239 261.54239 31647.738 31647.738 -668.43675 -668.43675 Loop time of 8.75451 on 1 procs for 1000 steps with 2000 atoms Performance: 9.869 ns/day, 2.432 hours/ns, 114.227 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.506 | 8.506 | 8.506 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070523 | 0.070523 | 0.070523 | 0.0 | 0.81 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16677 | 0.16677 | 0.16677 | 0.0 | 1.90 Other | | 0.01116 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335856 ave 335856 max 335856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335856 Ave neighs/atom = 167.928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.39718862074, Press = -0.0962286885407523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 384000 -12626.556 -12626.556 -12694.136 -12694.136 261.54239 261.54239 31647.738 31647.738 -668.43675 -668.43675 385000 -12631.974 -12631.974 -12694.76 -12694.76 242.98751 242.98751 31624.185 31624.185 1058.2412 1058.2412 Loop time of 9.61053 on 1 procs for 1000 steps with 2000 atoms Performance: 8.990 ns/day, 2.670 hours/ns, 104.053 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3582 | 9.3582 | 9.3582 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030716 | 0.030716 | 0.030716 | 0.0 | 0.32 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.20811 | 0.20811 | 0.20811 | 0.0 | 2.17 Other | | 0.01305 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335854 ave 335854 max 335854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335854 Ave neighs/atom = 167.927 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.395495115847, Press = -0.039401210951997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 385000 -12631.974 -12631.974 -12694.76 -12694.76 242.98751 242.98751 31624.185 31624.185 1058.2412 1058.2412 386000 -12628.249 -12628.249 -12695.068 -12695.068 258.59418 258.59418 31622.827 31622.827 1177.6666 1177.6666 Loop time of 9.63499 on 1 procs for 1000 steps with 2000 atoms Performance: 8.967 ns/day, 2.676 hours/ns, 103.788 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4243 | 9.4243 | 9.4243 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030991 | 0.030991 | 0.030991 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16836 | 0.16836 | 0.16836 | 0.0 | 1.75 Other | | 0.01133 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335864 ave 335864 max 335864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335864 Ave neighs/atom = 167.932 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.391509699894, Press = -0.112427874774847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 386000 -12628.249 -12628.249 -12695.068 -12695.068 258.59418 258.59418 31622.827 31622.827 1177.6666 1177.6666 387000 -12631.473 -12631.473 -12694.562 -12694.562 244.15943 244.15943 31647.954 31647.954 -962.5824 -962.5824 Loop time of 9.15363 on 1 procs for 1000 steps with 2000 atoms Performance: 9.439 ns/day, 2.543 hours/ns, 109.246 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9138 | 8.9138 | 8.9138 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030561 | 0.030561 | 0.030561 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15788 | 0.15788 | 0.15788 | 0.0 | 1.72 Other | | 0.05132 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335906 ave 335906 max 335906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335906 Ave neighs/atom = 167.953 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.385223833856, Press = -0.230893696515975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 387000 -12631.473 -12631.473 -12694.562 -12694.562 244.15943 244.15943 31647.954 31647.954 -962.5824 -962.5824 388000 -12629.232 -12629.232 -12694.29 -12694.29 251.77989 251.77989 31677.133 31677.133 -3489.1013 -3489.1013 Loop time of 9.51916 on 1 procs for 1000 steps with 2000 atoms Performance: 9.076 ns/day, 2.644 hours/ns, 105.051 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3092 | 9.3092 | 9.3092 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070697 | 0.070697 | 0.070697 | 0.0 | 0.74 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12803 | 0.12803 | 0.12803 | 0.0 | 1.34 Other | | 0.01116 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335816 ave 335816 max 335816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335816 Ave neighs/atom = 167.908 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.385990564456, Press = -0.135041918857322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 388000 -12629.232 -12629.232 -12694.29 -12694.29 251.77989 251.77989 31677.133 31677.133 -3489.1013 -3489.1013 389000 -12627.055 -12627.055 -12692.781 -12692.781 254.36813 254.36813 31645.701 31645.701 -381.76676 -381.76676 Loop time of 8.84734 on 1 procs for 1000 steps with 2000 atoms Performance: 9.766 ns/day, 2.458 hours/ns, 113.028 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6366 | 8.6366 | 8.6366 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030646 | 0.030646 | 0.030646 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1387 | 0.1387 | 0.1387 | 0.0 | 1.57 Other | | 0.04133 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335872 ave 335872 max 335872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335872 Ave neighs/atom = 167.936 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.382276264321, Press = -0.0101839646597707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 389000 -12627.055 -12627.055 -12692.781 -12692.781 254.36813 254.36813 31645.701 31645.701 -381.76676 -381.76676 390000 -12630.526 -12630.526 -12694.761 -12694.761 248.59639 248.59639 31619.098 31619.098 1557.6451 1557.6451 Loop time of 7.84233 on 1 procs for 1000 steps with 2000 atoms Performance: 11.017 ns/day, 2.178 hours/ns, 127.513 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6321 | 7.6321 | 7.6321 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030499 | 0.030499 | 0.030499 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16838 | 0.16838 | 0.16838 | 0.0 | 2.15 Other | | 0.01132 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335732 ave 335732 max 335732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335732 Ave neighs/atom = 167.866 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.381123421011, Press = -0.0450102462399056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 390000 -12630.526 -12630.526 -12694.761 -12694.761 248.59639 248.59639 31619.098 31619.098 1557.6451 1557.6451 391000 -12627.081 -12627.081 -12694.441 -12694.441 260.68835 260.68835 31632.595 31632.595 1025.6196 1025.6196 Loop time of 8.69354 on 1 procs for 1000 steps with 2000 atoms Performance: 9.938 ns/day, 2.415 hours/ns, 115.028 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5145 | 8.5145 | 8.5145 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040241 | 0.040241 | 0.040241 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10766 | 0.10766 | 0.10766 | 0.0 | 1.24 Other | | 0.03112 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335930 ave 335930 max 335930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335930 Ave neighs/atom = 167.965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.381083483343, Press = -0.128622243465723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 391000 -12627.081 -12627.081 -12694.441 -12694.441 260.68835 260.68835 31632.595 31632.595 1025.6196 1025.6196 392000 -12628.807 -12628.807 -12695.401 -12695.401 257.72537 257.72537 31651.683 31651.683 -1380.7936 -1380.7936 Loop time of 9.40341 on 1 procs for 1000 steps with 2000 atoms Performance: 9.188 ns/day, 2.612 hours/ns, 106.344 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0498 | 9.0498 | 9.0498 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094106 | 0.094106 | 0.094106 | 0.0 | 1.00 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.248 | 0.248 | 0.248 | 0.0 | 2.64 Other | | 0.01144 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335124 ave 335124 max 335124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335124 Ave neighs/atom = 167.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.386755015534, Press = -0.184287646959425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 392000 -12628.807 -12628.807 -12695.401 -12695.401 257.72537 257.72537 31651.683 31651.683 -1380.7936 -1380.7936 393000 -12627.189 -12627.189 -12692.709 -12692.709 253.56814 253.56814 31675.781 31675.781 -2906.5873 -2906.5873 Loop time of 8.80212 on 1 procs for 1000 steps with 2000 atoms Performance: 9.816 ns/day, 2.445 hours/ns, 113.609 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6119 | 8.6119 | 8.6119 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030761 | 0.030761 | 0.030761 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14822 | 0.14822 | 0.14822 | 0.0 | 1.68 Other | | 0.01125 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335886 ave 335886 max 335886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335886 Ave neighs/atom = 167.943 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.3866908543, Press = -0.0238733646575004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 393000 -12627.189 -12627.189 -12692.709 -12692.709 253.56814 253.56814 31675.781 31675.781 -2906.5873 -2906.5873 394000 -12630.415 -12630.415 -12694.938 -12694.938 249.71069 249.71069 31630.323 31630.323 337.72339 337.72339 Loop time of 9.56965 on 1 procs for 1000 steps with 2000 atoms Performance: 9.029 ns/day, 2.658 hours/ns, 104.497 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3076 | 9.3076 | 9.3076 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070927 | 0.070927 | 0.070927 | 0.0 | 0.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17971 | 0.17971 | 0.17971 | 0.0 | 1.88 Other | | 0.01138 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335396 ave 335396 max 335396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335396 Ave neighs/atom = 167.698 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.381454068664, Press = -0.0204492416408584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 394000 -12630.415 -12630.415 -12694.938 -12694.938 249.71069 249.71069 31630.323 31630.323 337.72339 337.72339 395000 -12628.539 -12628.539 -12693.823 -12693.823 252.65511 252.65511 31632.623 31632.623 766.79799 766.79799 Loop time of 10.6948 on 1 procs for 1000 steps with 2000 atoms Performance: 8.079 ns/day, 2.971 hours/ns, 93.504 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.381 | 10.381 | 10.381 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13232 | 0.13232 | 0.13232 | 0.0 | 1.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16956 | 0.16956 | 0.16956 | 0.0 | 1.59 Other | | 0.01162 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335948 ave 335948 max 335948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335948 Ave neighs/atom = 167.974 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.377285528526, Press = -0.0896619608004908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 395000 -12628.539 -12628.539 -12693.823 -12693.823 252.65511 252.65511 31632.623 31632.623 766.79799 766.79799 396000 -12626.251 -12626.251 -12691.955 -12691.955 254.27923 254.27923 31638.982 31638.982 367.23239 367.23239 Loop time of 10.4854 on 1 procs for 1000 steps with 2000 atoms Performance: 8.240 ns/day, 2.913 hours/ns, 95.370 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.231 | 10.231 | 10.231 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051777 | 0.051777 | 0.051777 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19117 | 0.19117 | 0.19117 | 0.0 | 1.82 Other | | 0.01151 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335504 ave 335504 max 335504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335504 Ave neighs/atom = 167.752 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.374524418935, Press = -0.099131664428426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 396000 -12626.251 -12626.251 -12691.955 -12691.955 254.27923 254.27923 31638.982 31638.982 367.23239 367.23239 397000 -12629.34 -12629.34 -12693.483 -12693.483 248.23771 248.23771 31644.504 31644.504 -401.85068 -401.85068 Loop time of 10.9867 on 1 procs for 1000 steps with 2000 atoms Performance: 7.864 ns/day, 3.052 hours/ns, 91.019 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.653 | 10.653 | 10.653 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072274 | 0.072274 | 0.072274 | 0.0 | 0.66 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18061 | 0.18061 | 0.18061 | 0.0 | 1.64 Other | | 0.08106 | | | 0.74 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335748 ave 335748 max 335748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335748 Ave neighs/atom = 167.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.37895223706, Press = -0.112158046598786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 397000 -12629.34 -12629.34 -12693.483 -12693.483 248.23771 248.23771 31644.504 31644.504 -401.85068 -401.85068 398000 -12627.15 -12627.15 -12692.371 -12692.371 252.40934 252.40934 31644.752 31644.752 -265.84985 -265.84985 Loop time of 10.2289 on 1 procs for 1000 steps with 2000 atoms Performance: 8.447 ns/day, 2.841 hours/ns, 97.762 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8046 | 9.8046 | 9.8046 | 0.0 | 95.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11134 | 0.11134 | 0.11134 | 0.0 | 1.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28124 | 0.28124 | 0.28124 | 0.0 | 2.75 Other | | 0.03169 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335678 ave 335678 max 335678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335678 Ave neighs/atom = 167.839 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.379329985465, Press = -0.0650888605237556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 398000 -12627.15 -12627.15 -12692.371 -12692.371 252.40934 252.40934 31644.752 31644.752 -265.84985 -265.84985 399000 -12629.789 -12629.789 -12694.978 -12694.978 252.29099 252.29099 31618.87 31618.87 1601.9508 1601.9508 Loop time of 10.6998 on 1 procs for 1000 steps with 2000 atoms Performance: 8.075 ns/day, 2.972 hours/ns, 93.459 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.345 | 10.345 | 10.345 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07141 | 0.07141 | 0.07141 | 0.0 | 0.67 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.25108 | 0.25108 | 0.25108 | 0.0 | 2.35 Other | | 0.03181 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335798 ave 335798 max 335798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335798 Ave neighs/atom = 167.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.382069909803, Press = -0.0115363065243283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 399000 -12629.789 -12629.789 -12694.978 -12694.978 252.29099 252.29099 31618.87 31618.87 1601.9508 1601.9508 400000 -12628.414 -12628.414 -12692.566 -12692.566 248.27394 248.27394 31606.239 31606.239 3278.9137 3278.9137 Loop time of 9.99425 on 1 procs for 1000 steps with 2000 atoms Performance: 8.645 ns/day, 2.776 hours/ns, 100.057 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7425 | 9.7425 | 9.7425 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070952 | 0.070952 | 0.070952 | 0.0 | 0.71 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14922 | 0.14922 | 0.14922 | 0.0 | 1.49 Other | | 0.03154 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335872 ave 335872 max 335872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335872 Ave neighs/atom = 167.936 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.383125562199, Press = -0.0951451856517301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 400000 -12628.414 -12628.414 -12692.566 -12692.566 248.27394 248.27394 31606.239 31606.239 3278.9137 3278.9137 401000 -12628.446 -12628.446 -12693.593 -12693.593 252.12617 252.12617 31637.68 31637.68 77.638254 77.638254 Loop time of 11.0729 on 1 procs for 1000 steps with 2000 atoms Performance: 7.803 ns/day, 3.076 hours/ns, 90.310 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.728 | 10.728 | 10.728 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091652 | 0.091652 | 0.091652 | 0.0 | 0.83 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21128 | 0.21128 | 0.21128 | 0.0 | 1.91 Other | | 0.04191 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335556 ave 335556 max 335556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335556 Ave neighs/atom = 167.778 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.382434015247, Press = -0.187981118809597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 401000 -12628.446 -12628.446 -12693.593 -12693.593 252.12617 252.12617 31637.68 31637.68 77.638254 77.638254 402000 -12631.657 -12631.657 -12695.035 -12695.035 245.28063 245.28063 31675.875 31675.875 -3192.884 -3192.884 Loop time of 10.7268 on 1 procs for 1000 steps with 2000 atoms Performance: 8.055 ns/day, 2.980 hours/ns, 93.224 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.354 | 10.354 | 10.354 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091648 | 0.091648 | 0.091648 | 0.0 | 0.85 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2697 | 0.2697 | 0.2697 | 0.0 | 2.51 Other | | 0.01176 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335878 ave 335878 max 335878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335878 Ave neighs/atom = 167.939 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.381297250959, Press = -0.186318687333791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 402000 -12631.657 -12631.657 -12695.035 -12695.035 245.28063 245.28063 31675.875 31675.875 -3192.884 -3192.884 403000 -12628.127 -12628.127 -12693.92 -12693.92 254.62592 254.62592 31670.918 31670.918 -2694.8999 -2694.8999 Loop time of 10.8575 on 1 procs for 1000 steps with 2000 atoms Performance: 7.958 ns/day, 3.016 hours/ns, 92.102 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.572 | 10.572 | 10.572 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056301 | 0.056301 | 0.056301 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21743 | 0.21743 | 0.21743 | 0.0 | 2.00 Other | | 0.01168 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335356 ave 335356 max 335356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335356 Ave neighs/atom = 167.678 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.378195668978, Press = -0.00465293308179582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 403000 -12628.127 -12628.127 -12693.92 -12693.92 254.62592 254.62592 31670.918 31670.918 -2694.8999 -2694.8999 404000 -12626.698 -12626.698 -12694.534 -12694.534 262.53062 262.53062 31626.276 31626.276 1194.0889 1194.0889 Loop time of 10.2734 on 1 procs for 1000 steps with 2000 atoms Performance: 8.410 ns/day, 2.854 hours/ns, 97.339 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.021 | 10.021 | 10.021 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05096 | 0.05096 | 0.05096 | 0.0 | 0.50 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17012 | 0.17012 | 0.17012 | 0.0 | 1.66 Other | | 0.03159 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335672 ave 335672 max 335672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335672 Ave neighs/atom = 167.836 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.377205604521, Press = -0.0198969042918154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 404000 -12626.698 -12626.698 -12694.534 -12694.534 262.53062 262.53062 31626.276 31626.276 1194.0889 1194.0889 405000 -12628.128 -12628.128 -12695.347 -12695.347 260.14354 260.14354 31630.16 31630.16 1180.7635 1180.7635 Loop time of 10.776 on 1 procs for 1000 steps with 2000 atoms Performance: 8.018 ns/day, 2.993 hours/ns, 92.798 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.482 | 10.482 | 10.482 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091377 | 0.091377 | 0.091377 | 0.0 | 0.85 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19096 | 0.19096 | 0.19096 | 0.0 | 1.77 Other | | 0.01168 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335740 ave 335740 max 335740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335740 Ave neighs/atom = 167.87 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.381250916194, Press = -0.123656295250834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 405000 -12628.128 -12628.128 -12695.347 -12695.347 260.14354 260.14354 31630.16 31630.16 1180.7635 1180.7635 406000 -12628.147 -12628.147 -12694.663 -12694.663 257.42325 257.42325 31635.59 31635.59 85.605854 85.605854 Loop time of 10.5976 on 1 procs for 1000 steps with 2000 atoms Performance: 8.153 ns/day, 2.944 hours/ns, 94.361 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.322 | 10.322 | 10.322 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071267 | 0.071267 | 0.071267 | 0.0 | 0.67 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15255 | 0.15255 | 0.15255 | 0.0 | 1.44 Other | | 0.05179 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334820 ave 334820 max 334820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334820 Ave neighs/atom = 167.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.38304758988, Press = -0.107251642308603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 406000 -12628.147 -12628.147 -12694.663 -12694.663 257.42325 257.42325 31635.59 31635.59 85.605854 85.605854 407000 -12630.822 -12630.822 -12694.788 -12694.788 247.55714 247.55714 31645.762 31645.762 -449.94543 -449.94543 Loop time of 10.8421 on 1 procs for 1000 steps with 2000 atoms Performance: 7.969 ns/day, 3.012 hours/ns, 92.233 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.528 | 10.528 | 10.528 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091658 | 0.091658 | 0.091658 | 0.0 | 0.85 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.19022 | 0.19022 | 0.19022 | 0.0 | 1.75 Other | | 0.03171 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335892 ave 335892 max 335892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335892 Ave neighs/atom = 167.946 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.384395731329, Press = -0.109752894952208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 407000 -12630.822 -12630.822 -12694.788 -12694.788 247.55714 247.55714 31645.762 31645.762 -449.94543 -449.94543 408000 -12626.735 -12626.735 -12692.42 -12692.42 254.20846 254.20846 31655.101 31655.101 -953.26559 -953.26559 Loop time of 10.4738 on 1 procs for 1000 steps with 2000 atoms Performance: 8.249 ns/day, 2.909 hours/ns, 95.477 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.141 | 10.141 | 10.141 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051129 | 0.051129 | 0.051129 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2303 | 0.2303 | 0.2303 | 0.0 | 2.20 Other | | 0.05165 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335276 ave 335276 max 335276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335276 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.37731815113, Press = -0.060864902406869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 408000 -12626.735 -12626.735 -12692.42 -12692.42 254.20846 254.20846 31655.101 31655.101 -953.26559 -953.26559 409000 -12630.369 -12630.369 -12695.954 -12695.954 253.81997 253.81997 31634.898 31634.898 180.25821 180.25821 Loop time of 10.4382 on 1 procs for 1000 steps with 2000 atoms Performance: 8.277 ns/day, 2.899 hours/ns, 95.802 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.215 | 10.215 | 10.215 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071982 | 0.071982 | 0.071982 | 0.0 | 0.69 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13999 | 0.13999 | 0.13999 | 0.0 | 1.34 Other | | 0.01163 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335470 ave 335470 max 335470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335470 Ave neighs/atom = 167.735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.378935420693, Press = -0.00382402800059689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 409000 -12630.369 -12630.369 -12695.954 -12695.954 253.81997 253.81997 31634.898 31634.898 180.25821 180.25821 410000 -12628.413 -12628.413 -12694.407 -12694.407 255.40288 255.40288 31602.498 31602.498 3718.4463 3718.4463 Loop time of 10.3286 on 1 procs for 1000 steps with 2000 atoms Performance: 8.365 ns/day, 2.869 hours/ns, 96.818 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.074 | 10.074 | 10.074 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071451 | 0.071451 | 0.071451 | 0.0 | 0.69 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17159 | 0.17159 | 0.17159 | 0.0 | 1.66 Other | | 0.01173 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335786 ave 335786 max 335786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335786 Ave neighs/atom = 167.893 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.37994190266, Press = -0.0477496265921145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 410000 -12628.413 -12628.413 -12694.407 -12694.407 255.40288 255.40288 31602.498 31602.498 3718.4463 3718.4463 411000 -12629.258 -12629.258 -12693.635 -12693.635 249.14622 249.14622 31630.573 31630.573 935.42488 935.42488 Loop time of 10.7738 on 1 procs for 1000 steps with 2000 atoms Performance: 8.019 ns/day, 2.993 hours/ns, 92.818 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.586 | 10.586 | 10.586 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030978 | 0.030978 | 0.030978 | 0.0 | 0.29 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12978 | 0.12978 | 0.12978 | 0.0 | 1.20 Other | | 0.02677 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334982 ave 334982 max 334982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334982 Ave neighs/atom = 167.491 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.373229094379, Press = -0.189789504747019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 411000 -12629.258 -12629.258 -12693.635 -12693.635 249.14622 249.14622 31630.573 31630.573 935.42488 935.42488 412000 -12630.477 -12630.477 -12696.139 -12696.139 254.12043 254.12043 31661.259 31661.259 -2377.6698 -2377.6698 Loop time of 10.7419 on 1 procs for 1000 steps with 2000 atoms Performance: 8.043 ns/day, 2.984 hours/ns, 93.093 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.467 | 10.467 | 10.467 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071693 | 0.071693 | 0.071693 | 0.0 | 0.67 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.151 | 0.151 | 0.151 | 0.0 | 1.41 Other | | 0.05173 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335616 ave 335616 max 335616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335616 Ave neighs/atom = 167.808 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.371693342334, Press = -0.1429492261292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 412000 -12630.477 -12630.477 -12696.139 -12696.139 254.12043 254.12043 31661.259 31661.259 -2377.6698 -2377.6698 413000 -12627.31 -12627.31 -12693.48 -12693.48 256.08492 256.08492 31657.092 31657.092 -1202.3995 -1202.3995 Loop time of 10.1413 on 1 procs for 1000 steps with 2000 atoms Performance: 8.520 ns/day, 2.817 hours/ns, 98.607 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8664 | 9.8664 | 9.8664 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092331 | 0.092331 | 0.092331 | 0.0 | 0.91 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.151 | 0.151 | 0.151 | 0.0 | 1.49 Other | | 0.0316 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335830 ave 335830 max 335830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335830 Ave neighs/atom = 167.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.375011860804, Press = -0.0284659972288031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 413000 -12627.31 -12627.31 -12693.48 -12693.48 256.08492 256.08492 31657.092 31657.092 -1202.3995 -1202.3995 414000 -12629.391 -12629.391 -12695.445 -12695.445 255.63696 255.63696 31627.902 31627.902 840.99453 840.99453 Loop time of 10.6571 on 1 procs for 1000 steps with 2000 atoms Performance: 8.107 ns/day, 2.960 hours/ns, 93.834 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.334 | 10.334 | 10.334 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051588 | 0.051588 | 0.051588 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25988 | 0.25988 | 0.25988 | 0.0 | 2.44 Other | | 0.01159 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335500 ave 335500 max 335500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335500 Ave neighs/atom = 167.75 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.378730506851, Press = -0.0552093701611584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 414000 -12629.391 -12629.391 -12695.445 -12695.445 255.63696 255.63696 31627.902 31627.902 840.99453 840.99453 415000 -12628.545 -12628.545 -12693.848 -12693.848 252.72906 252.72906 31645.416 31645.416 -351.64805 -351.64805 Loop time of 10.19 on 1 procs for 1000 steps with 2000 atoms Performance: 8.479 ns/day, 2.831 hours/ns, 98.135 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9576 | 9.9576 | 9.9576 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030982 | 0.030982 | 0.030982 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17001 | 0.17001 | 0.17001 | 0.0 | 1.67 Other | | 0.03144 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335784 ave 335784 max 335784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335784 Ave neighs/atom = 167.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.378664305101, Press = -0.111099211353155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 415000 -12628.545 -12628.545 -12693.848 -12693.848 252.72906 252.72906 31645.416 31645.416 -351.64805 -351.64805 416000 -12628.053 -12628.053 -12693.732 -12693.732 254.18497 254.18497 31655.588 31655.588 -1275.5601 -1275.5601 Loop time of 11.6774 on 1 procs for 1000 steps with 2000 atoms Performance: 7.399 ns/day, 3.244 hours/ns, 85.636 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.29 | 11.29 | 11.29 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11138 | 0.11138 | 0.11138 | 0.0 | 0.95 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.26466 | 0.26466 | 0.26466 | 0.0 | 2.27 Other | | 0.01173 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335634 ave 335634 max 335634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335634 Ave neighs/atom = 167.817 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.377651005609, Press = -0.0904077663060798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 416000 -12628.053 -12628.053 -12693.732 -12693.732 254.18497 254.18497 31655.588 31655.588 -1275.5601 -1275.5601 417000 -12629.077 -12629.077 -12694.042 -12694.042 251.42162 251.42162 31639.975 31639.975 198.96377 198.96377 Loop time of 10.4816 on 1 procs for 1000 steps with 2000 atoms Performance: 8.243 ns/day, 2.912 hours/ns, 95.405 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.248 | 10.248 | 10.248 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071612 | 0.071612 | 0.071612 | 0.0 | 0.68 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15046 | 0.15046 | 0.15046 | 0.0 | 1.44 Other | | 0.01168 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335686 ave 335686 max 335686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335686 Ave neighs/atom = 167.843 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.37832148755, Press = -0.0387933332673836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 417000 -12629.077 -12629.077 -12694.042 -12694.042 251.42162 251.42162 31639.975 31639.975 198.96377 198.96377 418000 -12627.798 -12627.798 -12692.298 -12692.298 249.62099 249.62099 31629.661 31629.661 1166.1558 1166.1558 Loop time of 10.6985 on 1 procs for 1000 steps with 2000 atoms Performance: 8.076 ns/day, 2.972 hours/ns, 93.471 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.485 | 10.485 | 10.485 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031281 | 0.031281 | 0.031281 | 0.0 | 0.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17092 | 0.17092 | 0.17092 | 0.0 | 1.60 Other | | 0.01159 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335412 ave 335412 max 335412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335412 Ave neighs/atom = 167.706 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.376540933658, Press = -0.0624125342160465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 418000 -12627.798 -12627.798 -12692.298 -12692.298 249.62099 249.62099 31629.661 31629.661 1166.1558 1166.1558 419000 -12631.038 -12631.038 -12695.476 -12695.476 249.3823 249.3823 31628.814 31628.814 1006.418 1006.418 Loop time of 10.469 on 1 procs for 1000 steps with 2000 atoms Performance: 8.253 ns/day, 2.908 hours/ns, 95.520 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.205 | 10.205 | 10.205 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071909 | 0.071909 | 0.071909 | 0.0 | 0.69 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14059 | 0.14059 | 0.14059 | 0.0 | 1.34 Other | | 0.05188 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335722 ave 335722 max 335722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335722 Ave neighs/atom = 167.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.374520552921, Press = -0.145677114580344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 419000 -12631.038 -12631.038 -12695.476 -12695.476 249.3823 249.3823 31628.814 31628.814 1006.418 1006.418 420000 -12628.536 -12628.536 -12693.449 -12693.449 251.21932 251.21932 31666.561 31666.561 -2236.6531 -2236.6531 Loop time of 10.8321 on 1 procs for 1000 steps with 2000 atoms Performance: 7.976 ns/day, 3.009 hours/ns, 92.319 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.506 | 10.506 | 10.506 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071617 | 0.071617 | 0.071617 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20259 | 0.20259 | 0.20259 | 0.0 | 1.87 Other | | 0.05185 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335284 ave 335284 max 335284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335284 Ave neighs/atom = 167.642 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.371737657298, Press = -0.160075995723404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 420000 -12628.536 -12628.536 -12693.449 -12693.449 251.21932 251.21932 31666.561 31666.561 -2236.6531 -2236.6531 421000 -12631.769 -12631.769 -12694.803 -12694.803 243.95141 243.95141 31657.895 31657.895 -1732.2397 -1732.2397 Loop time of 10.419 on 1 procs for 1000 steps with 2000 atoms Performance: 8.293 ns/day, 2.894 hours/ns, 95.978 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.195 | 10.195 | 10.195 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071739 | 0.071739 | 0.071739 | 0.0 | 0.69 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14059 | 0.14059 | 0.14059 | 0.0 | 1.35 Other | | 0.01169 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335638 ave 335638 max 335638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335638 Ave neighs/atom = 167.819 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.366742489178, Press = -0.0492120422193814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 421000 -12631.769 -12631.769 -12694.803 -12694.803 243.95141 243.95141 31657.895 31657.895 -1732.2397 -1732.2397 422000 -12628.524 -12628.524 -12693.928 -12693.928 253.11741 253.11741 31628.04 31628.04 1434.2903 1434.2903 Loop time of 11.1841 on 1 procs for 1000 steps with 2000 atoms Performance: 7.725 ns/day, 3.107 hours/ns, 89.413 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.96 | 10.96 | 10.96 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031454 | 0.031454 | 0.031454 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18099 | 0.18099 | 0.18099 | 0.0 | 1.62 Other | | 0.01184 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335704 ave 335704 max 335704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335704 Ave neighs/atom = 167.852 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.365474425817, Press = 0.0210620202788247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 422000 -12628.524 -12628.524 -12693.928 -12693.928 253.11741 253.11741 31628.04 31628.04 1434.2903 1434.2903 423000 -12626.936 -12626.936 -12693.709 -12693.709 258.42031 258.42031 31590.692 31590.692 4621.0619 4621.0619 Loop time of 10.6159 on 1 procs for 1000 steps with 2000 atoms Performance: 8.139 ns/day, 2.949 hours/ns, 94.198 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.381 | 10.381 | 10.381 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032313 | 0.032313 | 0.032313 | 0.0 | 0.30 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.17136 | 0.17136 | 0.17136 | 0.0 | 1.61 Other | | 0.0317 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335182 ave 335182 max 335182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335182 Ave neighs/atom = 167.591 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.36323628368, Press = -0.0443435302816564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 423000 -12626.936 -12626.936 -12693.709 -12693.709 258.42031 258.42031 31590.692 31590.692 4621.0619 4621.0619 424000 -12630.907 -12630.907 -12695.177 -12695.177 248.73044 248.73044 31629.526 31629.526 873.2965 873.2965 Loop time of 10.503 on 1 procs for 1000 steps with 2000 atoms Performance: 8.226 ns/day, 2.918 hours/ns, 95.211 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.166 | 10.166 | 10.166 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073785 | 0.073785 | 0.073785 | 0.0 | 0.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21113 | 0.21113 | 0.21113 | 0.0 | 2.01 Other | | 0.05175 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335656 ave 335656 max 335656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335656 Ave neighs/atom = 167.828 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.362797319479, Press = -0.206016951038946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 424000 -12630.907 -12630.907 -12695.177 -12695.177 248.73044 248.73044 31629.526 31629.526 873.2965 873.2965 425000 -12628.71 -12628.71 -12693.597 -12693.597 251.11694 251.11694 31659.631 31659.631 -1454.9134 -1454.9134 Loop time of 10.7982 on 1 procs for 1000 steps with 2000 atoms Performance: 8.001 ns/day, 3.000 hours/ns, 92.608 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.383 | 10.383 | 10.383 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09204 | 0.09204 | 0.09204 | 0.0 | 0.85 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31124 | 0.31124 | 0.31124 | 0.0 | 2.88 Other | | 0.01192 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335556 ave 335556 max 335556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335556 Ave neighs/atom = 167.778 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.36079213568, Press = -0.104493489086394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 425000 -12628.71 -12628.71 -12693.597 -12693.597 251.11694 251.11694 31659.631 31659.631 -1454.9134 -1454.9134 426000 -12628.462 -12628.462 -12694.375 -12694.375 255.08893 255.08893 31645.237 31645.237 -191.60879 -191.60879 Loop time of 10.3127 on 1 procs for 1000 steps with 2000 atoms Performance: 8.378 ns/day, 2.865 hours/ns, 96.968 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.009 | 10.009 | 10.009 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031145 | 0.031145 | 0.031145 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26075 | 0.26075 | 0.26075 | 0.0 | 2.53 Other | | 0.01188 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335496 ave 335496 max 335496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335496 Ave neighs/atom = 167.748 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.359826618847, Press = -0.0425020287177694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 426000 -12628.462 -12628.462 -12694.375 -12694.375 255.08893 255.08893 31645.237 31645.237 -191.60879 -191.60879 427000 -12629.626 -12629.626 -12696.084 -12696.084 257.19911 257.19911 31612.415 31612.415 2427.3617 2427.3617 Loop time of 10.7728 on 1 procs for 1000 steps with 2000 atoms Performance: 8.020 ns/day, 2.992 hours/ns, 92.826 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.478 | 10.478 | 10.478 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051476 | 0.051476 | 0.051476 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.181 | 0.181 | 0.181 | 0.0 | 1.68 Other | | 0.06202 | | | 0.58 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335198 ave 335198 max 335198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335198 Ave neighs/atom = 167.599 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.35814334656, Press = -0.0900797562883343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 427000 -12629.626 -12629.626 -12696.084 -12696.084 257.19911 257.19911 31612.415 31612.415 2427.3617 2427.3617 428000 -12628.871 -12628.871 -12693.672 -12693.672 250.78592 250.78592 31637.635 31637.635 333.1445 333.1445 Loop time of 10.2926 on 1 procs for 1000 steps with 2000 atoms Performance: 8.394 ns/day, 2.859 hours/ns, 97.157 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9882 | 9.9882 | 9.9882 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07131 | 0.07131 | 0.07131 | 0.0 | 0.69 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22123 | 0.22123 | 0.22123 | 0.0 | 2.15 Other | | 0.01181 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335480 ave 335480 max 335480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335480 Ave neighs/atom = 167.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.358172063714, Press = -0.277322683351404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 428000 -12628.871 -12628.871 -12693.672 -12693.672 250.78592 250.78592 31637.635 31637.635 333.1445 333.1445 429000 -12626.984 -12626.984 -12692.98 -12692.98 255.41331 255.41331 31666.84 31666.84 -2060.2057 -2060.2057 Loop time of 10.1284 on 1 procs for 1000 steps with 2000 atoms Performance: 8.530 ns/day, 2.813 hours/ns, 98.732 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8149 | 9.8149 | 9.8149 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061686 | 0.061686 | 0.061686 | 0.0 | 0.61 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22013 | 0.22013 | 0.22013 | 0.0 | 2.17 Other | | 0.03172 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335614 ave 335614 max 335614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335614 Ave neighs/atom = 167.807 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.358957802023, Press = -0.107819547499038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 429000 -12626.984 -12626.984 -12692.98 -12692.98 255.41331 255.41331 31666.84 31666.84 -2060.2057 -2060.2057 430000 -12629.127 -12629.127 -12695.208 -12695.208 255.74248 255.74248 31624.042 31624.042 1187.6242 1187.6242 Loop time of 10.7303 on 1 procs for 1000 steps with 2000 atoms Performance: 8.052 ns/day, 2.981 hours/ns, 93.194 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.247 | 10.247 | 10.247 | 0.0 | 95.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061527 | 0.061527 | 0.061527 | 0.0 | 0.57 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.39049 | 0.39049 | 0.39049 | 0.0 | 3.64 Other | | 0.03165 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335408 ave 335408 max 335408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335408 Ave neighs/atom = 167.704 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.364272033884, Press = -0.0607271731079091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 430000 -12629.127 -12629.127 -12695.208 -12695.208 255.74248 255.74248 31624.042 31624.042 1187.6242 1187.6242 431000 -12627.486 -12627.486 -12694.79 -12694.79 260.47176 260.47176 31624.223 31624.223 1361.0719 1361.0719 Loop time of 10.0353 on 1 procs for 1000 steps with 2000 atoms Performance: 8.610 ns/day, 2.788 hours/ns, 99.648 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7826 | 9.7826 | 9.7826 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051231 | 0.051231 | 0.051231 | 0.0 | 0.51 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16981 | 0.16981 | 0.16981 | 0.0 | 1.69 Other | | 0.03161 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335860 ave 335860 max 335860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335860 Ave neighs/atom = 167.93 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.363076420863, Press = -0.179086955673844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 431000 -12627.486 -12627.486 -12694.79 -12694.79 260.47176 260.47176 31624.223 31624.223 1361.0719 1361.0719 432000 -12629.752 -12629.752 -12695.07 -12695.07 252.78596 252.78596 31668.339 31668.339 -2705.1444 -2705.1444 Loop time of 10.878 on 1 procs for 1000 steps with 2000 atoms Performance: 7.943 ns/day, 3.022 hours/ns, 91.929 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.463 | 10.463 | 10.463 | 0.0 | 96.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071432 | 0.071432 | 0.071432 | 0.0 | 0.66 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.29135 | 0.29135 | 0.29135 | 0.0 | 2.68 Other | | 0.05185 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335720 ave 335720 max 335720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335720 Ave neighs/atom = 167.86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.359279037036, Press = -0.182530047043928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 432000 -12629.752 -12629.752 -12695.07 -12695.07 252.78596 252.78596 31668.339 31668.339 -2705.1444 -2705.1444 433000 -12627.71 -12627.71 -12692.773 -12692.773 251.80257 251.80257 31661.277 31661.277 -1680.9419 -1680.9419 Loop time of 10.4929 on 1 procs for 1000 steps with 2000 atoms Performance: 8.234 ns/day, 2.915 hours/ns, 95.303 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.232 | 10.232 | 10.232 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053489 | 0.053489 | 0.053489 | 0.0 | 0.51 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17585 | 0.17585 | 0.17585 | 0.0 | 1.68 Other | | 0.03157 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335738 ave 335738 max 335738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335738 Ave neighs/atom = 167.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.355377967684, Press = -0.0768593878927966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 433000 -12627.71 -12627.71 -12692.773 -12692.773 251.80257 251.80257 31661.277 31661.277 -1680.9419 -1680.9419 434000 -12627.638 -12627.638 -12694.233 -12694.233 257.73027 257.73027 31640.207 31640.207 -96.156531 -96.156531 Loop time of 10.5274 on 1 procs for 1000 steps with 2000 atoms Performance: 8.207 ns/day, 2.924 hours/ns, 94.990 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.283 | 10.283 | 10.283 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051657 | 0.051657 | 0.051657 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18098 | 0.18098 | 0.18098 | 0.0 | 1.72 Other | | 0.01176 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335616 ave 335616 max 335616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335616 Ave neighs/atom = 167.808 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.352638397251, Press = -0.0586031134577901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 434000 -12627.638 -12627.638 -12694.233 -12694.233 257.73027 257.73027 31640.207 31640.207 -96.156531 -96.156531 435000 -12627.311 -12627.311 -12693.493 -12693.493 256.13202 256.13202 31644.015 31644.015 -313.61901 -313.61901 Loop time of 10.4735 on 1 procs for 1000 steps with 2000 atoms Performance: 8.249 ns/day, 2.909 hours/ns, 95.479 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.199 | 10.199 | 10.199 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051642 | 0.051642 | 0.051642 | 0.0 | 0.49 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.19071 | 0.19071 | 0.19071 | 0.0 | 1.82 Other | | 0.03172 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335802 ave 335802 max 335802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335802 Ave neighs/atom = 167.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.356714937702, Press = -0.0715371135576796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 435000 -12627.311 -12627.311 -12693.493 -12693.493 256.13202 256.13202 31644.015 31644.015 -313.61901 -313.61901 436000 -12629.256 -12629.256 -12694.09 -12694.09 250.91353 250.91353 31644.165 31644.165 -473.24198 -473.24198 Loop time of 10.9604 on 1 procs for 1000 steps with 2000 atoms Performance: 7.883 ns/day, 3.045 hours/ns, 91.238 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.667 | 10.667 | 10.667 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051428 | 0.051428 | 0.051428 | 0.0 | 0.47 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.21001 | 0.21001 | 0.21001 | 0.0 | 1.92 Other | | 0.0316 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335802 ave 335802 max 335802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335802 Ave neighs/atom = 167.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.359205736465, Press = 0.0480032119275238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 436000 -12629.256 -12629.256 -12694.09 -12694.09 250.91353 250.91353 31644.165 31644.165 -473.24198 -473.24198 437000 -12627.954 -12627.954 -12693.677 -12693.677 254.35567 254.35567 31602.501 31602.501 3455.8753 3455.8753 Loop time of 10.5969 on 1 procs for 1000 steps with 2000 atoms Performance: 8.153 ns/day, 2.944 hours/ns, 94.367 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.351 | 10.351 | 10.351 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051116 | 0.051116 | 0.051116 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17038 | 0.17038 | 0.17038 | 0.0 | 1.61 Other | | 0.02444 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335810 ave 335810 max 335810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335810 Ave neighs/atom = 167.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.358973517875, Press = -0.00759366934692053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 437000 -12627.954 -12627.954 -12693.677 -12693.677 254.35567 254.35567 31602.501 31602.501 3455.8753 3455.8753 438000 -12629.103 -12629.103 -12695.188 -12695.188 255.75564 255.75564 31619.599 31619.599 1771.8013 1771.8013 Loop time of 10.3366 on 1 procs for 1000 steps with 2000 atoms Performance: 8.359 ns/day, 2.871 hours/ns, 96.744 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9812 | 9.9812 | 9.9812 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091204 | 0.091204 | 0.091204 | 0.0 | 0.88 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23242 | 0.23242 | 0.23242 | 0.0 | 2.25 Other | | 0.03173 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335732 ave 335732 max 335732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335732 Ave neighs/atom = 167.866 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.357041323872, Press = -0.119446060343901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 438000 -12629.103 -12629.103 -12695.188 -12695.188 255.75564 255.75564 31619.599 31619.599 1771.8013 1771.8013 439000 -12628.856 -12628.856 -12694.102 -12694.102 252.51047 252.51047 31651.051 31651.051 -1024.7436 -1024.7436 Loop time of 9.73794 on 1 procs for 1000 steps with 2000 atoms Performance: 8.873 ns/day, 2.705 hours/ns, 102.691 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4945 | 9.4945 | 9.4945 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031559 | 0.031559 | 0.031559 | 0.0 | 0.32 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.17014 | 0.17014 | 0.17014 | 0.0 | 1.75 Other | | 0.04175 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335620 ave 335620 max 335620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335620 Ave neighs/atom = 167.81 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.358677029618, Press = -0.110460711754643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 439000 -12628.856 -12628.856 -12694.102 -12694.102 252.51047 252.51047 31651.051 31651.051 -1024.7436 -1024.7436 440000 -12626.186 -12626.186 -12692.822 -12692.822 257.88766 257.88766 31639.739 31639.739 344.33952 344.33952 Loop time of 9.8766 on 1 procs for 1000 steps with 2000 atoms Performance: 8.748 ns/day, 2.744 hours/ns, 101.249 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6844 | 9.6844 | 9.6844 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050992 | 0.050992 | 0.050992 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12967 | 0.12967 | 0.12967 | 0.0 | 1.31 Other | | 0.01155 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335642 ave 335642 max 335642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335642 Ave neighs/atom = 167.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.359517573093, Press = -0.0173855953530741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 440000 -12626.186 -12626.186 -12692.822 -12692.822 257.88766 257.88766 31639.739 31639.739 344.33952 344.33952 441000 -12629.597 -12629.597 -12695.054 -12695.054 253.32496 253.32496 31610.273 31610.273 2628.3848 2628.3848 Loop time of 10.567 on 1 procs for 1000 steps with 2000 atoms Performance: 8.176 ns/day, 2.935 hours/ns, 94.634 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.244 | 10.244 | 10.244 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17157 | 0.17157 | 0.17157 | 0.0 | 1.62 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14008 | 0.14008 | 0.14008 | 0.0 | 1.33 Other | | 0.01158 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335534 ave 335534 max 335534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335534 Ave neighs/atom = 167.767 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.364887556024, Press = -0.0458612196227835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 441000 -12629.597 -12629.597 -12695.054 -12695.054 253.32496 253.32496 31610.273 31610.273 2628.3848 2628.3848 442000 -12625.37 -12625.37 -12691.901 -12691.901 257.47977 257.47977 31628.704 31628.704 1746.0459 1746.0459 Loop time of 10.7545 on 1 procs for 1000 steps with 2000 atoms Performance: 8.034 ns/day, 2.987 hours/ns, 92.985 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.421 | 10.421 | 10.421 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05129 | 0.05129 | 0.05129 | 0.0 | 0.48 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.25066 | 0.25066 | 0.25066 | 0.0 | 2.33 Other | | 0.03171 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335588 ave 335588 max 335588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335588 Ave neighs/atom = 167.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.366747231508, Press = -0.232538486670711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 442000 -12625.37 -12625.37 -12691.901 -12691.901 257.47977 257.47977 31628.704 31628.704 1746.0459 1746.0459 443000 -12630.911 -12630.911 -12694.993 -12694.993 248.00456 248.00456 31660.492 31660.492 -1888.6551 -1888.6551 Loop time of 10.9319 on 1 procs for 1000 steps with 2000 atoms Performance: 7.904 ns/day, 3.037 hours/ns, 91.476 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.619 | 10.619 | 10.619 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0712 | 0.0712 | 0.0712 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22985 | 0.22985 | 0.22985 | 0.0 | 2.10 Other | | 0.01172 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334976 ave 334976 max 334976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334976 Ave neighs/atom = 167.488 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.369968099535, Press = -0.13976762646269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 443000 -12630.911 -12630.911 -12694.993 -12694.993 248.00456 248.00456 31660.492 31660.492 -1888.6551 -1888.6551 444000 -12627.701 -12627.701 -12694.156 -12694.156 257.18545 257.18545 31653.391 31653.391 -1043.805 -1043.805 Loop time of 10.4328 on 1 procs for 1000 steps with 2000 atoms Performance: 8.282 ns/day, 2.898 hours/ns, 95.851 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9797 | 9.9797 | 9.9797 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14168 | 0.14168 | 0.14168 | 0.0 | 1.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22981 | 0.22981 | 0.22981 | 0.0 | 2.20 Other | | 0.0816 | | | 0.78 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335706 ave 335706 max 335706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335706 Ave neighs/atom = 167.853 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.374749965361, Press = -0.0567846942848903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 444000 -12627.701 -12627.701 -12694.156 -12694.156 257.18545 257.18545 31653.391 31653.391 -1043.805 -1043.805 445000 -12631.219 -12631.219 -12696.703 -12696.703 253.43126 253.43126 31640.432 31640.432 -115.1487 -115.1487 Loop time of 10.283 on 1 procs for 1000 steps with 2000 atoms Performance: 8.402 ns/day, 2.856 hours/ns, 97.248 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9696 | 9.9696 | 9.9696 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091343 | 0.091343 | 0.091343 | 0.0 | 0.89 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.21033 | 0.21033 | 0.21033 | 0.0 | 2.05 Other | | 0.01163 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335592 ave 335592 max 335592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335592 Ave neighs/atom = 167.796 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.377027852318, Press = -0.0588295552428393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 445000 -12631.219 -12631.219 -12696.703 -12696.703 253.43126 253.43126 31640.432 31640.432 -115.1487 -115.1487 446000 -12628.092 -12628.092 -12694.434 -12694.434 256.74847 256.74847 31641.629 31641.629 192.06349 192.06349 Loop time of 10.284 on 1 procs for 1000 steps with 2000 atoms Performance: 8.401 ns/day, 2.857 hours/ns, 97.239 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.041 | 10.041 | 10.041 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071409 | 0.071409 | 0.071409 | 0.0 | 0.69 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16011 | 0.16011 | 0.16011 | 0.0 | 1.56 Other | | 0.01167 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335306 ave 335306 max 335306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335306 Ave neighs/atom = 167.653 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.372837625584, Press = -0.0730304248364911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 446000 -12628.092 -12628.092 -12694.434 -12694.434 256.74847 256.74847 31641.629 31641.629 192.06349 192.06349 447000 -12630.953 -12630.953 -12696.013 -12696.013 251.78992 251.78992 31627.524 31627.524 1099.2857 1099.2857 Loop time of 10.6557 on 1 procs for 1000 steps with 2000 atoms Performance: 8.108 ns/day, 2.960 hours/ns, 93.847 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.373 | 10.373 | 10.373 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071133 | 0.071133 | 0.071133 | 0.0 | 0.67 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20028 | 0.20028 | 0.20028 | 0.0 | 1.88 Other | | 0.01172 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335306 ave 335306 max 335306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335306 Ave neighs/atom = 167.653 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.369018487129, Press = -0.102657865371388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 447000 -12630.953 -12630.953 -12696.013 -12696.013 251.78992 251.78992 31627.524 31627.524 1099.2857 1099.2857 448000 -12630.331 -12630.331 -12694.987 -12694.987 250.22523 250.22523 31645.277 31645.277 -506.7749 -506.7749 Loop time of 10.43 on 1 procs for 1000 steps with 2000 atoms Performance: 8.284 ns/day, 2.897 hours/ns, 95.877 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.215 | 10.215 | 10.215 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073179 | 0.073179 | 0.073179 | 0.0 | 0.70 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13003 | 0.13003 | 0.13003 | 0.0 | 1.25 Other | | 0.01163 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335334 ave 335334 max 335334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335334 Ave neighs/atom = 167.667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.367357479472, Press = -0.139570862948531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 448000 -12630.331 -12630.331 -12694.987 -12694.987 250.22523 250.22523 31645.277 31645.277 -506.7749 -506.7749 449000 -12628.106 -12628.106 -12692.974 -12692.974 251.04708 251.04708 31659.852 31659.852 -1227.3806 -1227.3806 Loop time of 10.0308 on 1 procs for 1000 steps with 2000 atoms Performance: 8.613 ns/day, 2.786 hours/ns, 99.693 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7473 | 9.7473 | 9.7473 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051085 | 0.051085 | 0.051085 | 0.0 | 0.51 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22072 | 0.22072 | 0.22072 | 0.0 | 2.20 Other | | 0.01167 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335468 ave 335468 max 335468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335468 Ave neighs/atom = 167.734 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.361903398652, Press = -0.0897178725016768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 449000 -12628.106 -12628.106 -12692.974 -12692.974 251.04708 251.04708 31659.852 31659.852 -1227.3806 -1227.3806 450000 -12630.453 -12630.453 -12695.123 -12695.123 250.2778 250.2778 31640.824 31640.824 -233.34586 -233.34586 Loop time of 10.624 on 1 procs for 1000 steps with 2000 atoms Performance: 8.133 ns/day, 2.951 hours/ns, 94.126 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.388 | 10.388 | 10.388 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051661 | 0.051661 | 0.051661 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15219 | 0.15219 | 0.15219 | 0.0 | 1.43 Other | | 0.03182 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335114 ave 335114 max 335114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335114 Ave neighs/atom = 167.557 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.359460918339, Press = -0.0113971140172364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 450000 -12630.453 -12630.453 -12695.123 -12695.123 250.2778 250.2778 31640.824 31640.824 -233.34586 -233.34586 451000 -12628.814 -12628.814 -12693.493 -12693.493 250.31533 250.31533 31610.26 31610.26 2470.0032 2470.0032 Loop time of 10.3654 on 1 procs for 1000 steps with 2000 atoms Performance: 8.335 ns/day, 2.879 hours/ns, 96.475 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.152 | 10.152 | 10.152 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051099 | 0.051099 | 0.051099 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15073 | 0.15073 | 0.15073 | 0.0 | 1.45 Other | | 0.01183 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335658 ave 335658 max 335658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335658 Ave neighs/atom = 167.829 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.353035436535, Press = -0.0468510447652641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 451000 -12628.814 -12628.814 -12693.493 -12693.493 250.31533 250.31533 31610.26 31610.26 2470.0032 2470.0032 452000 -12632.096 -12632.096 -12695.545 -12695.545 245.55315 245.55315 31619.839 31619.839 1415.4799 1415.4799 Loop time of 10.3411 on 1 procs for 1000 steps with 2000 atoms Performance: 8.355 ns/day, 2.873 hours/ns, 96.701 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9271 | 9.9271 | 9.9271 | 0.0 | 96.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11145 | 0.11145 | 0.11145 | 0.0 | 1.08 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.27071 | 0.27071 | 0.27071 | 0.0 | 2.62 Other | | 0.03184 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335906 ave 335906 max 335906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335906 Ave neighs/atom = 167.953 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.350234189236, Press = -0.171088642079762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 452000 -12632.096 -12632.096 -12695.545 -12695.545 245.55315 245.55315 31619.839 31619.839 1415.4799 1415.4799 453000 -12626.862 -12626.862 -12692.904 -12692.904 255.58849 255.58849 31648.155 31648.155 -784.58798 -784.58798 Loop time of 9.24426 on 1 procs for 1000 steps with 2000 atoms Performance: 9.346 ns/day, 2.568 hours/ns, 108.175 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.022 | 9.022 | 9.022 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030977 | 0.030977 | 0.030977 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17963 | 0.17963 | 0.17963 | 0.0 | 1.94 Other | | 0.01158 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335784 ave 335784 max 335784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335784 Ave neighs/atom = 167.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 31639.2634301783 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0