# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.855312585830688*${_u_distance} variable latticeconst_converted equal 2.855312585830688*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85531258583069 Lattice spacing in x,y,z = 2.85531 2.85531 2.85531 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5531 28.5531 28.5531) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000295877 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23278.8208966776 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23278.8208966776/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23278.8208966776/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23278.8208966776/(1*1*${_u_distance}) variable V0_metal equal 23278.8208966776/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23278.8208966776*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23278.8208966776 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.956 | 4.956 | 4.956 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7950.2173 -7950.2173 -8025.9646 -8025.9646 293.15 293.15 23278.821 23278.821 3475.4675 3475.4675 1000 -7870.8547 -7870.8547 -7940.0524 -7940.0524 267.80226 267.80226 23388.334 23388.334 408.58149 408.58149 Loop time of 42.1395 on 1 procs for 1000 steps with 2000 atoms Performance: 2.050 ns/day, 11.705 hours/ns, 23.731 timesteps/s 26.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.66 | 41.66 | 41.66 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17727 | 0.17727 | 0.17727 | 0.0 | 0.42 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.2584 | 0.2584 | 0.2584 | 0.0 | 0.61 Other | | 0.04372 | | | 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: 456000 ave 456000 max 456000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456000 Ave neighs/atom = 228 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7870.8547 -7870.8547 -7940.0524 -7940.0524 267.80226 267.80226 23388.334 23388.334 408.58149 408.58149 2000 -7870.3562 -7870.3562 -7946.997 -7946.997 296.60796 296.60796 23395.326 23395.326 -756.75398 -756.75398 Loop time of 40.6469 on 1 procs for 1000 steps with 2000 atoms Performance: 2.126 ns/day, 11.291 hours/ns, 24.602 timesteps/s 28.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.185 | 40.185 | 40.185 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18915 | 0.18915 | 0.18915 | 0.0 | 0.47 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.2586 | 0.2586 | 0.2586 | 0.0 | 0.64 Other | | 0.01383 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5682 ave 5682 max 5682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435386 ave 435386 max 435386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435386 Ave neighs/atom = 217.693 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7870.3562 -7870.3562 -7946.997 -7946.997 296.60796 296.60796 23395.326 23395.326 -756.75398 -756.75398 3000 -7871.5247 -7871.5247 -7943.7115 -7943.7115 279.37039 279.37039 23356.437 23356.437 2195.2812 2195.2812 Loop time of 40.1213 on 1 procs for 1000 steps with 2000 atoms Performance: 2.153 ns/day, 11.145 hours/ns, 24.924 timesteps/s 28.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.678 | 39.678 | 39.678 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15824 | 0.15824 | 0.15824 | 0.0 | 0.39 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.27051 | 0.27051 | 0.27051 | 0.0 | 0.67 Other | | 0.01418 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5606 ave 5606 max 5606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435080 ave 435080 max 435080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435080 Ave neighs/atom = 217.54 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7871.5247 -7871.5247 -7943.7115 -7943.7115 279.37039 279.37039 23356.437 23356.437 2195.2812 2195.2812 4000 -7869.7087 -7869.7087 -7946.1258 -7946.1258 295.74201 295.74201 23356.092 23356.092 2598.8717 2598.8717 Loop time of 40.2706 on 1 procs for 1000 steps with 2000 atoms Performance: 2.145 ns/day, 11.186 hours/ns, 24.832 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.723 | 39.723 | 39.723 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13051 | 0.13051 | 0.13051 | 0.0 | 0.32 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.33186 | 0.33186 | 0.33186 | 0.0 | 0.82 Other | | 0.08476 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5662 ave 5662 max 5662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437226 ave 437226 max 437226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437226 Ave neighs/atom = 218.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7869.7087 -7869.7087 -7946.1258 -7946.1258 295.74201 295.74201 23356.092 23356.092 2598.8717 2598.8717 5000 -7871.9534 -7871.9534 -7948.0692 -7948.0692 294.57598 294.57598 23382.527 23382.527 900.78356 900.78356 Loop time of 41.2371 on 1 procs for 1000 steps with 2000 atoms Performance: 2.095 ns/day, 11.455 hours/ns, 24.250 timesteps/s 28.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.691 | 40.691 | 40.691 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20983 | 0.20983 | 0.20983 | 0.0 | 0.51 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.27207 | 0.27207 | 0.27207 | 0.0 | 0.66 Other | | 0.06441 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5683 ave 5683 max 5683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437188 ave 437188 max 437188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437188 Ave neighs/atom = 218.594 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.158716442004, Press = -127.115116738415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7871.9534 -7871.9534 -7948.0692 -7948.0692 294.57598 294.57598 23382.527 23382.527 900.78356 900.78356 6000 -7869.3444 -7869.3444 -7942.7867 -7942.7867 284.22917 284.22917 23375.757 23375.757 1073.3579 1073.3579 Loop time of 39.4447 on 1 procs for 1000 steps with 2000 atoms Performance: 2.190 ns/day, 10.957 hours/ns, 25.352 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.075 | 39.075 | 39.075 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098795 | 0.098795 | 0.098795 | 0.0 | 0.25 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.25642 | 0.25642 | 0.25642 | 0.0 | 0.65 Other | | 0.0142 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5615 ave 5615 max 5615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435856 ave 435856 max 435856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435856 Ave neighs/atom = 217.928 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.628586600068, Press = -34.9643666533152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7869.3444 -7869.3444 -7942.7867 -7942.7867 284.22917 284.22917 23375.757 23375.757 1073.3579 1073.3579 7000 -7871.6137 -7871.6137 -7947.8145 -7947.8145 294.90487 294.90487 23374.937 23374.937 1588.4395 1588.4395 Loop time of 38.7954 on 1 procs for 1000 steps with 2000 atoms Performance: 2.227 ns/day, 10.777 hours/ns, 25.776 timesteps/s 29.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.331 | 38.331 | 38.331 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12917 | 0.12917 | 0.12917 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.3018 | 0.3018 | 0.3018 | 0.0 | 0.78 Other | | 0.03389 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5684 ave 5684 max 5684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436032 ave 436032 max 436032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436032 Ave neighs/atom = 218.016 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.920306918645, Press = -34.9828965853169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7871.6137 -7871.6137 -7947.8145 -7947.8145 294.90487 294.90487 23374.937 23374.937 1588.4395 1588.4395 8000 -7870.3743 -7870.3743 -7945.3988 -7945.3988 290.35258 290.35258 23382.034 23382.034 530.79283 530.79283 Loop time of 37.8605 on 1 procs for 1000 steps with 2000 atoms Performance: 2.282 ns/day, 10.517 hours/ns, 26.413 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.25 | 37.25 | 37.25 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14227 | 0.14227 | 0.14227 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.43443 | 0.43443 | 0.43443 | 0.0 | 1.15 Other | | 0.03423 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436278 ave 436278 max 436278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436278 Ave neighs/atom = 218.139 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.995988126147, Press = -40.1506126110387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7870.3743 -7870.3743 -7945.3988 -7945.3988 290.35258 290.35258 23382.034 23382.034 530.79283 530.79283 9000 -7873.9293 -7873.9293 -7948.7382 -7948.7382 289.51798 289.51798 23392.953 23392.953 336.8633 336.8633 Loop time of 36.3149 on 1 procs for 1000 steps with 2000 atoms Performance: 2.379 ns/day, 10.087 hours/ns, 27.537 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.656 | 35.656 | 35.656 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15956 | 0.15956 | 0.15956 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.46511 | 0.46511 | 0.46511 | 0.0 | 1.28 Other | | 0.03449 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5620 ave 5620 max 5620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435860 ave 435860 max 435860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435860 Ave neighs/atom = 217.93 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.981445901306, Press = -19.0845689038821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7873.9293 -7873.9293 -7948.7382 -7948.7382 289.51798 289.51798 23392.953 23392.953 336.8633 336.8633 10000 -7869.7989 -7869.7989 -7945.5275 -7945.5275 293.07739 293.07739 23408.529 23408.529 -839.58498 -839.58498 Loop time of 33.2267 on 1 procs for 1000 steps with 2000 atoms Performance: 2.600 ns/day, 9.230 hours/ns, 30.096 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.774 | 32.774 | 32.774 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079084 | 0.079084 | 0.079084 | 0.0 | 0.24 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.29895 | 0.29895 | 0.29895 | 0.0 | 0.90 Other | | 0.0745 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5597 ave 5597 max 5597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435056 ave 435056 max 435056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435056 Ave neighs/atom = 217.528 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.926069598049, Press = -9.22681529139986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7869.7989 -7869.7989 -7945.5275 -7945.5275 293.07739 293.07739 23408.529 23408.529 -839.58498 -839.58498 11000 -7871.7684 -7871.7684 -7945.95 -7945.95 287.09037 287.09037 23423.115 23423.115 -2119.6823 -2119.6823 Loop time of 34.0323 on 1 procs for 1000 steps with 2000 atoms Performance: 2.539 ns/day, 9.453 hours/ns, 29.384 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.649 | 33.649 | 33.649 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060066 | 0.060066 | 0.060066 | 0.0 | 0.18 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.30871 | 0.30871 | 0.30871 | 0.0 | 0.91 Other | | 0.01429 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5630 ave 5630 max 5630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433778 ave 433778 max 433778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433778 Ave neighs/atom = 216.889 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.988290419296, Press = -6.61285210203538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7871.7684 -7871.7684 -7945.95 -7945.95 287.09037 287.09037 23423.115 23423.115 -2119.6823 -2119.6823 12000 -7870.4751 -7870.4751 -7946.239 -7946.239 293.21419 293.21419 23424.831 23424.831 -2512.1818 -2512.1818 Loop time of 33.2343 on 1 procs for 1000 steps with 2000 atoms Performance: 2.600 ns/day, 9.232 hours/ns, 30.089 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.719 | 32.719 | 32.719 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1673 | 0.1673 | 0.1673 | 0.0 | 0.50 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.29165 | 0.29165 | 0.29165 | 0.0 | 0.88 Other | | 0.05602 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5642 ave 5642 max 5642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432958 ave 432958 max 432958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432958 Ave neighs/atom = 216.479 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.017733930392, Press = 3.43527635522502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7870.4751 -7870.4751 -7946.239 -7946.239 293.21419 293.21419 23424.831 23424.831 -2512.1818 -2512.1818 13000 -7872.8541 -7872.8541 -7947.8221 -7947.8221 290.13389 290.13389 23416.948 23416.948 -1978.3273 -1978.3273 Loop time of 31.5463 on 1 procs for 1000 steps with 2000 atoms Performance: 2.739 ns/day, 8.763 hours/ns, 31.699 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.152 | 31.152 | 31.152 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10141 | 0.10141 | 0.10141 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2587 | 0.2587 | 0.2587 | 0.0 | 0.82 Other | | 0.03407 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5611 ave 5611 max 5611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432902 ave 432902 max 432902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432902 Ave neighs/atom = 216.451 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.219903050903, Press = 6.08384811163189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7872.8541 -7872.8541 -7947.8221 -7947.8221 290.13389 290.13389 23416.948 23416.948 -1978.3273 -1978.3273 14000 -7869.3165 -7869.3165 -7946.0176 -7946.0176 296.84121 296.84121 23417.922 23417.922 -1844.6663 -1844.6663 Loop time of 31.0847 on 1 procs for 1000 steps with 2000 atoms Performance: 2.780 ns/day, 8.635 hours/ns, 32.170 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.713 | 30.713 | 30.713 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10687 | 0.10687 | 0.10687 | 0.0 | 0.34 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.24946 | 0.24946 | 0.24946 | 0.0 | 0.80 Other | | 0.0151 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5636 ave 5636 max 5636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433618 ave 433618 max 433618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433618 Ave neighs/atom = 216.809 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.278941347646, Press = 13.1568256369355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7869.3165 -7869.3165 -7946.0176 -7946.0176 296.84121 296.84121 23417.922 23417.922 -1844.6663 -1844.6663 15000 -7872.1301 -7872.1301 -7947.0855 -7947.0855 290.08519 290.08519 23380.678 23380.678 686.94257 686.94257 Loop time of 30.9858 on 1 procs for 1000 steps with 2000 atoms Performance: 2.788 ns/day, 8.607 hours/ns, 32.273 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.427 | 30.427 | 30.427 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1582 | 0.1582 | 0.1582 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.3674 | 0.3674 | 0.3674 | 0.0 | 1.19 Other | | 0.03359 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5623 ave 5623 max 5623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433494 ave 433494 max 433494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433494 Ave neighs/atom = 216.747 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.262076193529, Press = 4.16626959412725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7872.1301 -7872.1301 -7947.0855 -7947.0855 290.08519 290.08519 23380.678 23380.678 686.94257 686.94257 16000 -7866.7124 -7866.7124 -7944.8603 -7944.8603 302.44036 302.44036 23379.451 23379.451 1257.5956 1257.5956 Loop time of 35.6337 on 1 procs for 1000 steps with 2000 atoms Performance: 2.425 ns/day, 9.898 hours/ns, 28.063 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.188 | 35.188 | 35.188 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08801 | 0.08801 | 0.08801 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2734 | 0.2734 | 0.2734 | 0.0 | 0.77 Other | | 0.08375 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5621 ave 5621 max 5621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436066 ave 436066 max 436066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436066 Ave neighs/atom = 218.033 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.574678065753, Press = 1.98142272357922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7866.7124 -7866.7124 -7944.8603 -7944.8603 302.44036 302.44036 23379.451 23379.451 1257.5956 1257.5956 17000 -7871.2139 -7871.2139 -7948.2075 -7948.2075 297.97315 297.97315 23363.663 23363.663 1543.0994 1543.0994 Loop time of 34.1218 on 1 procs for 1000 steps with 2000 atoms Performance: 2.532 ns/day, 9.478 hours/ns, 29.307 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.7 | 33.7 | 33.7 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087783 | 0.087783 | 0.087783 | 0.0 | 0.26 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.30088 | 0.30088 | 0.30088 | 0.0 | 0.88 Other | | 0.03361 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5591 ave 5591 max 5591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435964 ave 435964 max 435964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435964 Ave neighs/atom = 217.982 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.60565568823, Press = 4.75553698669794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7871.2139 -7871.2139 -7948.2075 -7948.2075 297.97315 297.97315 23363.663 23363.663 1543.0994 1543.0994 18000 -7868.6227 -7868.6227 -7947.1288 -7947.1288 303.82662 303.82662 23378.33 23378.33 563.87663 563.87663 Loop time of 33.2794 on 1 procs for 1000 steps with 2000 atoms Performance: 2.596 ns/day, 9.244 hours/ns, 30.049 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.873 | 32.873 | 32.873 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15916 | 0.15916 | 0.15916 | 0.0 | 0.48 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.23377 | 0.23377 | 0.23377 | 0.0 | 0.70 Other | | 0.01366 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5678 ave 5678 max 5678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437090 ave 437090 max 437090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437090 Ave neighs/atom = 218.545 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.550669630679, Press = 0.648864964838839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7868.6227 -7868.6227 -7947.1288 -7947.1288 303.82662 303.82662 23378.33 23378.33 563.87663 563.87663 19000 -7871.2415 -7871.2415 -7946.1127 -7946.1127 289.75925 289.75925 23349.155 23349.155 2641.5421 2641.5421 Loop time of 33.4139 on 1 procs for 1000 steps with 2000 atoms Performance: 2.586 ns/day, 9.282 hours/ns, 29.928 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.95 | 32.95 | 32.95 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07759 | 0.07759 | 0.07759 | 0.0 | 0.23 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.27235 | 0.27235 | 0.27235 | 0.0 | 0.82 Other | | 0.1138 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5676 ave 5676 max 5676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436194 ave 436194 max 436194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436194 Ave neighs/atom = 218.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.642334004477, Press = -4.53170432695456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7871.2415 -7871.2415 -7946.1127 -7946.1127 289.75925 289.75925 23349.155 23349.155 2641.5421 2641.5421 20000 -7866.1612 -7866.1612 -7945.0519 -7945.0519 305.3153 305.3153 23367.556 23367.556 2099.6623 2099.6623 Loop time of 32.9226 on 1 procs for 1000 steps with 2000 atoms Performance: 2.624 ns/day, 9.145 hours/ns, 30.374 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.56 | 32.56 | 32.56 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097481 | 0.097481 | 0.097481 | 0.0 | 0.30 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23153 | 0.23153 | 0.23153 | 0.0 | 0.70 Other | | 0.03361 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5721 ave 5721 max 5721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438036 ave 438036 max 438036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438036 Ave neighs/atom = 219.018 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.73265600549, Press = -5.67161854568614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7866.1612 -7866.1612 -7945.0519 -7945.0519 305.3153 305.3153 23367.556 23367.556 2099.6623 2099.6623 21000 -7871.6662 -7871.6662 -7946.1264 -7946.1264 288.16858 288.16858 23388.793 23388.793 80.225763 80.225763 Loop time of 32.0458 on 1 procs for 1000 steps with 2000 atoms Performance: 2.696 ns/day, 8.902 hours/ns, 31.205 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.673 | 31.673 | 31.673 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11738 | 0.11738 | 0.11738 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24174 | 0.24174 | 0.24174 | 0.0 | 0.75 Other | | 0.01368 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5621 ave 5621 max 5621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436956 ave 436956 max 436956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436956 Ave neighs/atom = 218.478 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.718781879689, Press = -2.83215548920762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7871.6662 -7871.6662 -7946.1264 -7946.1264 288.16858 288.16858 23388.793 23388.793 80.225763 80.225763 22000 -7869.5645 -7869.5645 -7946.3566 -7946.3566 297.19329 297.19329 23406.104 23406.104 -879.44037 -879.44037 Loop time of 31.8523 on 1 procs for 1000 steps with 2000 atoms Performance: 2.713 ns/day, 8.848 hours/ns, 31.395 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.536 | 31.536 | 31.536 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057897 | 0.057897 | 0.057897 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22386 | 0.22386 | 0.22386 | 0.0 | 0.70 Other | | 0.0341 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5606 ave 5606 max 5606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434996 ave 434996 max 434996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434996 Ave neighs/atom = 217.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.667454241343, Press = -4.33850995545725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7869.5645 -7869.5645 -7946.3566 -7946.3566 297.19329 297.19329 23406.104 23406.104 -879.44037 -879.44037 23000 -7870.67 -7870.67 -7946.1106 -7946.1106 291.96289 291.96289 23411.024 23411.024 -1452.6448 -1452.6448 Loop time of 31.5773 on 1 procs for 1000 steps with 2000 atoms Performance: 2.736 ns/day, 8.771 hours/ns, 31.668 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.158 | 31.158 | 31.158 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10848 | 0.10848 | 0.10848 | 0.0 | 0.34 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.27695 | 0.27695 | 0.27695 | 0.0 | 0.88 Other | | 0.03385 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5662 ave 5662 max 5662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434554 ave 434554 max 434554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434554 Ave neighs/atom = 217.277 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.637883211893, Press = -1.46588096249239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7870.67 -7870.67 -7946.1106 -7946.1106 291.96289 291.96289 23411.024 23411.024 -1452.6448 -1452.6448 24000 -7870.4346 -7870.4346 -7946.1251 -7946.1251 292.93015 292.93015 23413.926 23413.926 -1737.7672 -1737.7672 Loop time of 29.8508 on 1 procs for 1000 steps with 2000 atoms Performance: 2.894 ns/day, 8.292 hours/ns, 33.500 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.397 | 29.397 | 29.397 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077011 | 0.077011 | 0.077011 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34295 | 0.34295 | 0.34295 | 0.0 | 1.15 Other | | 0.03356 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5608 ave 5608 max 5608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433790 ave 433790 max 433790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433790 Ave neighs/atom = 216.895 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.742915569438, Press = -1.43587987584651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7870.4346 -7870.4346 -7946.1251 -7946.1251 292.93015 292.93015 23413.926 23413.926 -1737.7672 -1737.7672 25000 -7869.3435 -7869.3435 -7945.2152 -7945.2152 293.63167 293.63167 23412.141 23412.141 -1142.9604 -1142.9604 Loop time of 31.3212 on 1 procs for 1000 steps with 2000 atoms Performance: 2.759 ns/day, 8.700 hours/ns, 31.927 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.034 | 31.034 | 31.034 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11933 | 0.11933 | 0.11933 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15379 | 0.15379 | 0.15379 | 0.0 | 0.49 Other | | 0.01367 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5665 ave 5665 max 5665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433456 ave 433456 max 433456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433456 Ave neighs/atom = 216.728 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.735275330106, Press = -0.503946063374065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7869.3435 -7869.3435 -7945.2152 -7945.2152 293.63167 293.63167 23412.141 23412.141 -1142.9604 -1142.9604 26000 -7872.3928 -7872.3928 -7945.7303 -7945.7303 283.82347 283.82347 23415.267 23415.267 -1953.7694 -1953.7694 Loop time of 29.6102 on 1 procs for 1000 steps with 2000 atoms Performance: 2.918 ns/day, 8.225 hours/ns, 33.772 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.197 | 29.197 | 29.197 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097586 | 0.097586 | 0.097586 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30254 | 0.30254 | 0.30254 | 0.0 | 1.02 Other | | 0.01337 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5629 ave 5629 max 5629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433976 ave 433976 max 433976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433976 Ave neighs/atom = 216.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.833295355067, Press = 0.117350761457005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7872.3928 -7872.3928 -7945.7303 -7945.7303 283.82347 283.82347 23415.267 23415.267 -1953.7694 -1953.7694 27000 -7869.3128 -7869.3128 -7944.7096 -7944.7096 291.79358 291.79358 23428.802 23428.802 -2392.2927 -2392.2927 Loop time of 27.6635 on 1 procs for 1000 steps with 2000 atoms Performance: 3.123 ns/day, 7.684 hours/ns, 36.149 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.349 | 27.349 | 27.349 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057937 | 0.057937 | 0.057937 | 0.0 | 0.21 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19182 | 0.19182 | 0.19182 | 0.0 | 0.69 Other | | 0.06442 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5616 ave 5616 max 5616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433500 ave 433500 max 433500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433500 Ave neighs/atom = 216.75 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.822917197719, Press = -0.120496079792186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7869.3128 -7869.3128 -7944.7096 -7944.7096 291.79358 291.79358 23428.802 23428.802 -2392.2927 -2392.2927 28000 -7870.1868 -7870.1868 -7948.3921 -7948.3921 302.66238 302.66238 23402.916 23402.916 -835.51154 -835.51154 Loop time of 26.1228 on 1 procs for 1000 steps with 2000 atoms Performance: 3.307 ns/day, 7.256 hours/ns, 38.281 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.724 | 25.724 | 25.724 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.115 | 0.115 | 0.115 | 0.0 | 0.44 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.23017 | 0.23017 | 0.23017 | 0.0 | 0.88 Other | | 0.05383 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5619 ave 5619 max 5619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432444 ave 432444 max 432444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432444 Ave neighs/atom = 216.222 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.84490848272, Press = 0.601269592362694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7870.1868 -7870.1868 -7948.3921 -7948.3921 302.66238 302.66238 23402.916 23402.916 -835.51154 -835.51154 29000 -7870.9901 -7870.9901 -7945.5401 -7945.5401 288.51618 288.51618 23399.764 23399.764 -354.57168 -354.57168 Loop time of 25.2289 on 1 procs for 1000 steps with 2000 atoms Performance: 3.425 ns/day, 7.008 hours/ns, 39.637 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.949 | 24.949 | 24.949 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05478 | 0.05478 | 0.05478 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19121 | 0.19121 | 0.19121 | 0.0 | 0.76 Other | | 0.03374 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5608 ave 5608 max 5608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434502 ave 434502 max 434502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434502 Ave neighs/atom = 217.251 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.951614450995, Press = 0.164833177740002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7870.9901 -7870.9901 -7945.5401 -7945.5401 288.51618 288.51618 23399.764 23399.764 -354.57168 -354.57168 30000 -7867.8499 -7867.8499 -7944.5851 -7944.5851 296.97322 296.97322 23416.266 23416.266 -1512.4571 -1512.4571 Loop time of 23.7991 on 1 procs for 1000 steps with 2000 atoms Performance: 3.630 ns/day, 6.611 hours/ns, 42.018 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.403 | 23.403 | 23.403 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079534 | 0.079534 | 0.079534 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22278 | 0.22278 | 0.22278 | 0.0 | 0.94 Other | | 0.09347 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5643 ave 5643 max 5643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434862 ave 434862 max 434862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434862 Ave neighs/atom = 217.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.953921329314, Press = -0.0452852819520866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7867.8499 -7867.8499 -7944.5851 -7944.5851 296.97322 296.97322 23416.266 23416.266 -1512.4571 -1512.4571 31000 -7873.392 -7873.392 -7946.0079 -7946.0079 281.03117 281.03117 23409.043 23409.043 -1185.7963 -1185.7963 Loop time of 23.5392 on 1 procs for 1000 steps with 2000 atoms Performance: 3.670 ns/day, 6.539 hours/ns, 42.482 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.198 | 23.198 | 23.198 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077571 | 0.077571 | 0.077571 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18986 | 0.18986 | 0.18986 | 0.0 | 0.81 Other | | 0.07353 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5602 ave 5602 max 5602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433408 ave 433408 max 433408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433408 Ave neighs/atom = 216.704 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.982440121706, Press = -0.0226471787960101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7873.392 -7873.392 -7946.0079 -7946.0079 281.03117 281.03117 23409.043 23409.043 -1185.7963 -1185.7963 32000 -7868.5221 -7868.5221 -7946.7405 -7946.7405 302.7133 302.7133 23418.102 23418.102 -1409.5704 -1409.5704 Loop time of 22.5978 on 1 procs for 1000 steps with 2000 atoms Performance: 3.823 ns/day, 6.277 hours/ns, 44.252 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.316 | 22.316 | 22.316 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07693 | 0.07693 | 0.07693 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17086 | 0.17086 | 0.17086 | 0.0 | 0.76 Other | | 0.0337 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433946 ave 433946 max 433946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433946 Ave neighs/atom = 216.973 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.933384034375, Press = 1.21188437916933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7868.5221 -7868.5221 -7946.7405 -7946.7405 302.7133 302.7133 23418.102 23418.102 -1409.5704 -1409.5704 33000 -7869.293 -7869.293 -7945.1656 -7945.1656 293.63483 293.63483 23416.507 23416.507 -1361.2727 -1361.2727 Loop time of 22.3206 on 1 procs for 1000 steps with 2000 atoms Performance: 3.871 ns/day, 6.200 hours/ns, 44.802 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.937 | 21.937 | 21.937 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098221 | 0.098221 | 0.098221 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2319 | 0.2319 | 0.2319 | 0.0 | 1.04 Other | | 0.05354 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5610 ave 5610 max 5610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433544 ave 433544 max 433544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433544 Ave neighs/atom = 216.772 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.954379261655, Press = 2.64243768678127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7869.293 -7869.293 -7945.1656 -7945.1656 293.63483 293.63483 23416.507 23416.507 -1361.2727 -1361.2727 34000 -7869.091 -7869.091 -7944.6567 -7944.6567 292.44701 292.44701 23420.072 23420.072 -1873.7075 -1873.7075 Loop time of 22.3618 on 1 procs for 1000 steps with 2000 atoms Performance: 3.864 ns/day, 6.212 hours/ns, 44.719 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.037 | 22.037 | 22.037 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13785 | 0.13785 | 0.13785 | 0.0 | 0.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17282 | 0.17282 | 0.17282 | 0.0 | 0.77 Other | | 0.01374 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5613 ave 5613 max 5613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433452 ave 433452 max 433452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433452 Ave neighs/atom = 216.726 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.962691383385, Press = 2.3473411226007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7869.091 -7869.091 -7944.6567 -7944.6567 292.44701 292.44701 23420.072 23420.072 -1873.7075 -1873.7075 35000 -7872.8027 -7872.8027 -7945.9995 -7945.9995 283.27917 283.27917 23386.306 23386.306 413.48945 413.48945 Loop time of 20.7009 on 1 procs for 1000 steps with 2000 atoms Performance: 4.174 ns/day, 5.750 hours/ns, 48.307 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.457 | 20.457 | 20.457 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037406 | 0.037406 | 0.037406 | 0.0 | 0.18 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19266 | 0.19266 | 0.19266 | 0.0 | 0.93 Other | | 0.01351 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5646 ave 5646 max 5646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433240 ave 433240 max 433240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433240 Ave neighs/atom = 216.62 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.946632808262, Press = 1.47366021637788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7872.8027 -7872.8027 -7945.9995 -7945.9995 283.27917 283.27917 23386.306 23386.306 413.48945 413.48945 36000 -7866.4619 -7866.4619 -7944.1645 -7944.1645 300.71699 300.71699 23367.655 23367.655 1983.2244 1983.2244 Loop time of 21.334 on 1 procs for 1000 steps with 2000 atoms Performance: 4.050 ns/day, 5.926 hours/ns, 46.873 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.951 | 20.951 | 20.951 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13731 | 0.13731 | 0.13731 | 0.0 | 0.64 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21166 | 0.21166 | 0.21166 | 0.0 | 0.99 Other | | 0.03353 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5657 ave 5657 max 5657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435616 ave 435616 max 435616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435616 Ave neighs/atom = 217.808 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.948958629188, Press = 1.87710348569633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7866.4619 -7866.4619 -7944.1645 -7944.1645 300.71699 300.71699 23367.655 23367.655 1983.2244 1983.2244 37000 -7872.2398 -7872.2398 -7949.1708 -7949.1708 297.73076 297.73076 23375.251 23375.251 943.66413 943.66413 Loop time of 20.9632 on 1 procs for 1000 steps with 2000 atoms Performance: 4.122 ns/day, 5.823 hours/ns, 47.703 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.64 | 20.64 | 20.64 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037523 | 0.037523 | 0.037523 | 0.0 | 0.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25203 | 0.25203 | 0.25203 | 0.0 | 1.20 Other | | 0.03353 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5644 ave 5644 max 5644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436970 ave 436970 max 436970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436970 Ave neighs/atom = 218.485 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.993914203942, Press = 0.933126960392294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7872.2398 -7872.2398 -7949.1708 -7949.1708 297.73076 297.73076 23375.251 23375.251 943.66413 943.66413 38000 -7871.0301 -7871.0301 -7946.6362 -7946.6362 292.60369 292.60369 23387.561 23387.561 510.56099 510.56099 Loop time of 18.0228 on 1 procs for 1000 steps with 2000 atoms Performance: 4.794 ns/day, 5.006 hours/ns, 55.485 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.838 | 17.838 | 17.838 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0376 | 0.0376 | 0.0376 | 0.0 | 0.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13219 | 0.13219 | 0.13219 | 0.0 | 0.73 Other | | 0.01498 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436438 ave 436438 max 436438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436438 Ave neighs/atom = 218.219 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.005687594887, Press = 0.541709085863017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7871.0301 -7871.0301 -7946.6362 -7946.6362 292.60369 292.60369 23387.561 23387.561 510.56099 510.56099 39000 -7869.9514 -7869.9514 -7945.6933 -7945.6933 293.12893 293.12893 23385.489 23385.489 1013.6146 1013.6146 Loop time of 22.6937 on 1 procs for 1000 steps with 2000 atoms Performance: 3.807 ns/day, 6.304 hours/ns, 44.065 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.438 | 22.438 | 22.438 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068335 | 0.068335 | 0.068335 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15296 | 0.15296 | 0.15296 | 0.0 | 0.67 Other | | 0.03453 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5650 ave 5650 max 5650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435348 ave 435348 max 435348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435348 Ave neighs/atom = 217.674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.930091921462, Press = 1.81898656720784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7869.9514 -7869.9514 -7945.6933 -7945.6933 293.12893 293.12893 23385.489 23385.489 1013.6146 1013.6146 40000 -7874.0377 -7874.0377 -7946.9686 -7946.9686 282.25014 282.25014 23358.058 23358.058 2551.0739 2551.0739 Loop time of 21.2129 on 1 procs for 1000 steps with 2000 atoms Performance: 4.073 ns/day, 5.892 hours/ns, 47.141 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.964 | 20.964 | 20.964 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056517 | 0.056517 | 0.056517 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17946 | 0.17946 | 0.17946 | 0.0 | 0.85 Other | | 0.01293 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5623 ave 5623 max 5623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435696 ave 435696 max 435696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435696 Ave neighs/atom = 217.848 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.853185274751, Press = 2.73238699354379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7874.0377 -7874.0377 -7946.9686 -7946.9686 282.25014 282.25014 23358.058 23358.058 2551.0739 2551.0739 41000 -7869.0067 -7869.0067 -7947.2696 -7947.2696 302.88558 302.88558 23365.516 23365.516 2401.9558 2401.9558 Loop time of 21.6219 on 1 procs for 1000 steps with 2000 atoms Performance: 3.996 ns/day, 6.006 hours/ns, 46.249 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.324 | 21.324 | 21.324 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11685 | 0.11685 | 0.11685 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12821 | 0.12821 | 0.12821 | 0.0 | 0.59 Other | | 0.05319 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5667 ave 5667 max 5667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437466 ave 437466 max 437466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437466 Ave neighs/atom = 218.733 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.782514756122, Press = 2.23722730807972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7869.0067 -7869.0067 -7947.2696 -7947.2696 302.88558 302.88558 23365.516 23365.516 2401.9558 2401.9558 42000 -7872.4742 -7872.4742 -7945.9701 -7945.9701 284.43663 284.43663 23376.692 23376.692 1247.0491 1247.0491 Loop time of 21.6834 on 1 procs for 1000 steps with 2000 atoms Performance: 3.985 ns/day, 6.023 hours/ns, 46.118 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.446 | 21.446 | 21.446 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076412 | 0.076412 | 0.076412 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12815 | 0.12815 | 0.12815 | 0.0 | 0.59 Other | | 0.03303 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5619 ave 5619 max 5619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437078 ave 437078 max 437078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437078 Ave neighs/atom = 218.539 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.731721936041, Press = 1.27624114893439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7872.4742 -7872.4742 -7945.9701 -7945.9701 284.43663 284.43663 23376.692 23376.692 1247.0491 1247.0491 43000 -7869.8163 -7869.8163 -7946.7236 -7946.7236 297.6389 297.6389 23384.956 23384.956 398.11454 398.11454 Loop time of 20.0594 on 1 procs for 1000 steps with 2000 atoms Performance: 4.307 ns/day, 5.572 hours/ns, 49.852 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.76 | 19.76 | 19.76 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036757 | 0.036757 | 0.036757 | 0.0 | 0.18 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22989 | 0.22989 | 0.22989 | 0.0 | 1.15 Other | | 0.03319 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5670 ave 5670 max 5670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436232 ave 436232 max 436232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436232 Ave neighs/atom = 218.116 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.699216994708, Press = 1.25976964658942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7869.8163 -7869.8163 -7946.7236 -7946.7236 297.6389 297.6389 23384.956 23384.956 398.11454 398.11454 44000 -7865.7827 -7865.7827 -7943.6675 -7943.6675 301.42228 301.42228 23369.373 23369.373 2024.7479 2024.7479 Loop time of 19.8041 on 1 procs for 1000 steps with 2000 atoms Performance: 4.363 ns/day, 5.501 hours/ns, 50.495 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.546 | 19.546 | 19.546 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07628 | 0.07628 | 0.07628 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16835 | 0.16835 | 0.16835 | 0.0 | 0.85 Other | | 0.01303 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5624 ave 5624 max 5624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435684 ave 435684 max 435684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435684 Ave neighs/atom = 217.842 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.763713223366, Press = 0.332113118698133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7865.7827 -7865.7827 -7943.6675 -7943.6675 301.42228 301.42228 23369.373 23369.373 2024.7479 2024.7479 45000 -7870.6928 -7870.6928 -7946.6612 -7946.6612 294.0058 294.0058 23329.7 23329.7 4613.5106 4613.5106 Loop time of 16.3707 on 1 procs for 1000 steps with 2000 atoms Performance: 5.278 ns/day, 4.547 hours/ns, 61.085 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.192 | 16.192 | 16.192 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036531 | 0.036531 | 0.036531 | 0.0 | 0.22 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12922 | 0.12922 | 0.12922 | 0.0 | 0.79 Other | | 0.01321 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5660 ave 5660 max 5660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436548 ave 436548 max 436548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436548 Ave neighs/atom = 218.274 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.776474052293, Press = 0.622182012976419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7870.6928 -7870.6928 -7946.6612 -7946.6612 294.0058 294.0058 23329.7 23329.7 4613.5106 4613.5106 46000 -7870.2059 -7870.2059 -7946.648 -7946.648 295.83861 295.83861 23364.744 23364.744 2129.2848 2129.2848 Loop time of 18.4622 on 1 procs for 1000 steps with 2000 atoms Performance: 4.680 ns/day, 5.128 hours/ns, 54.165 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.165 | 18.165 | 18.165 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076096 | 0.076096 | 0.076096 | 0.0 | 0.41 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.20796 | 0.20796 | 0.20796 | 0.0 | 1.13 Other | | 0.01322 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5645 ave 5645 max 5645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 439282 ave 439282 max 439282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439282 Ave neighs/atom = 219.641 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.789189507801, Press = 0.0118513366231657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7870.2059 -7870.2059 -7946.648 -7946.648 295.83861 295.83861 23364.744 23364.744 2129.2848 2129.2848 47000 -7873.7142 -7873.7142 -7948.6401 -7948.6401 289.97089 289.97089 23375.765 23375.765 1129.7435 1129.7435 Loop time of 14.3358 on 1 procs for 1000 steps with 2000 atoms Performance: 6.027 ns/day, 3.982 hours/ns, 69.755 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.196 | 14.196 | 14.196 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036026 | 0.036026 | 0.036026 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.089941 | 0.089941 | 0.089941 | 0.0 | 0.63 Other | | 0.014 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5615 ave 5615 max 5615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436948 ave 436948 max 436948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436948 Ave neighs/atom = 218.474 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.712886510463, Press = -0.310141691905383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7873.7142 -7873.7142 -7948.6401 -7948.6401 289.97089 289.97089 23375.765 23375.765 1129.7435 1129.7435 48000 -7869.7887 -7869.7887 -7945.4906 -7945.4906 292.97415 292.97415 23375.032 23375.032 1314.1627 1314.1627 Loop time of 15.8932 on 1 procs for 1000 steps with 2000 atoms Performance: 5.436 ns/day, 4.415 hours/ns, 62.920 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.709 | 15.709 | 15.709 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04623 | 0.04623 | 0.04623 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1241 | 0.1241 | 0.1241 | 0.0 | 0.78 Other | | 0.01385 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5645 ave 5645 max 5645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435942 ave 435942 max 435942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435942 Ave neighs/atom = 217.971 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.685636534038, Press = -0.333178425387452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7869.7887 -7869.7887 -7945.4906 -7945.4906 292.97415 292.97415 23375.032 23375.032 1314.1627 1314.1627 49000 -7874.1428 -7874.1428 -7949.7238 -7949.7238 292.50638 292.50638 23369.544 23369.544 1190.6278 1190.6278 Loop time of 16.0732 on 1 procs for 1000 steps with 2000 atoms Performance: 5.375 ns/day, 4.465 hours/ns, 62.216 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.916 | 15.916 | 15.916 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036263 | 0.036263 | 0.036263 | 0.0 | 0.23 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10811 | 0.10811 | 0.10811 | 0.0 | 0.67 Other | | 0.0131 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5633 ave 5633 max 5633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436470 ave 436470 max 436470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436470 Ave neighs/atom = 218.235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.618401104674, Press = 0.511443343801594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7874.1428 -7874.1428 -7949.7238 -7949.7238 292.50638 292.50638 23369.544 23369.544 1190.6278 1190.6278 50000 -7871.1296 -7871.1296 -7947.0679 -7947.0679 293.88902 293.88902 23368.746 23368.746 1244.3383 1244.3383 Loop time of 17.8737 on 1 procs for 1000 steps with 2000 atoms Performance: 4.834 ns/day, 4.965 hours/ns, 55.948 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.655 | 17.655 | 17.655 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056078 | 0.056078 | 0.056078 | 0.0 | 0.31 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.14951 | 0.14951 | 0.14951 | 0.0 | 0.84 Other | | 0.01296 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5616 ave 5616 max 5616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436934 ave 436934 max 436934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436934 Ave neighs/atom = 218.467 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.593999987234, Press = 0.739668464690729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7871.1296 -7871.1296 -7947.0679 -7947.0679 293.88902 293.88902 23368.746 23368.746 1244.3383 1244.3383 51000 -7869.3628 -7869.3628 -7944.667 -7944.667 291.43471 291.43471 23364.392 23364.392 2002.224 2002.224 Loop time of 15.4746 on 1 procs for 1000 steps with 2000 atoms Performance: 5.583 ns/day, 4.298 hours/ns, 64.622 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.239 | 15.239 | 15.239 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055316 | 0.055316 | 0.055316 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16728 | 0.16728 | 0.16728 | 0.0 | 1.08 Other | | 0.01303 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5639 ave 5639 max 5639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436204 ave 436204 max 436204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436204 Ave neighs/atom = 218.102 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.582953275924, Press = 0.199092302498297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7869.3628 -7869.3628 -7944.667 -7944.667 291.43471 291.43471 23364.392 23364.392 2002.224 2002.224 52000 -7872.9574 -7872.9574 -7948.246 -7948.246 291.37479 291.37479 23348.882 23348.882 2627.1735 2627.1735 Loop time of 17.5004 on 1 procs for 1000 steps with 2000 atoms Performance: 4.937 ns/day, 4.861 hours/ns, 57.142 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.264 | 17.264 | 17.264 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055551 | 0.055551 | 0.055551 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14745 | 0.14745 | 0.14745 | 0.0 | 0.84 Other | | 0.03313 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436776 ave 436776 max 436776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436776 Ave neighs/atom = 218.388 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.564444249339, Press = 0.642268354541882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7872.9574 -7872.9574 -7948.246 -7948.246 291.37479 291.37479 23348.882 23348.882 2627.1735 2627.1735 53000 -7869.5779 -7869.5779 -7947.7643 -7947.7643 302.5895 302.5895 23372.393 23372.393 1154.7467 1154.7467 Loop time of 21.1511 on 1 procs for 1000 steps with 2000 atoms Performance: 4.085 ns/day, 5.875 hours/ns, 47.279 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.876 | 20.876 | 20.876 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055253 | 0.055253 | 0.055253 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20693 | 0.20693 | 0.20693 | 0.0 | 0.98 Other | | 0.01254 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5611 ave 5611 max 5611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437782 ave 437782 max 437782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437782 Ave neighs/atom = 218.891 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.502016498667, Press = 0.826465371179287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7869.5779 -7869.5779 -7947.7643 -7947.7643 302.5895 302.5895 23372.393 23372.393 1154.7467 1154.7467 54000 -7873.2066 -7873.2066 -7946.9094 -7946.9094 285.23737 285.23737 23361.554 23361.554 2004.2867 2004.2867 Loop time of 19.8277 on 1 procs for 1000 steps with 2000 atoms Performance: 4.358 ns/day, 5.508 hours/ns, 50.435 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.574 | 19.574 | 19.574 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11533 | 0.11533 | 0.11533 | 0.0 | 0.58 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10591 | 0.10591 | 0.10591 | 0.0 | 0.53 Other | | 0.03278 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5624 ave 5624 max 5624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436566 ave 436566 max 436566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436566 Ave neighs/atom = 218.283 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.45622154282, Press = -0.19649749241491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7873.2066 -7873.2066 -7946.9094 -7946.9094 285.23737 285.23737 23361.554 23361.554 2004.2867 2004.2867 55000 -7869.1848 -7869.1848 -7946.1523 -7946.1523 297.87211 297.87211 23356.183 23356.183 2633.7341 2633.7341 Loop time of 19.3047 on 1 procs for 1000 steps with 2000 atoms Performance: 4.476 ns/day, 5.362 hours/ns, 51.801 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.053 | 19.053 | 19.053 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035651 | 0.035651 | 0.035651 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20289 | 0.20289 | 0.20289 | 0.0 | 1.05 Other | | 0.01278 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436930 ave 436930 max 436930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436930 Ave neighs/atom = 218.465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.435121882772, Press = -0.750159945210041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7869.1848 -7869.1848 -7946.1523 -7946.1523 297.87211 297.87211 23356.183 23356.183 2633.7341 2633.7341 56000 -7871.4573 -7871.4573 -7945.2731 -7945.2731 285.67465 285.67465 23348.876 23348.876 3116.1135 3116.1135 Loop time of 20.6371 on 1 procs for 1000 steps with 2000 atoms Performance: 4.187 ns/day, 5.733 hours/ns, 48.456 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.36 | 20.36 | 20.36 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055366 | 0.055366 | 0.055366 | 0.0 | 0.27 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.16856 | 0.16856 | 0.16856 | 0.0 | 0.82 Other | | 0.05277 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5634 ave 5634 max 5634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437460 ave 437460 max 437460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437460 Ave neighs/atom = 218.73 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.466322398145, Press = -1.01335026845847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7871.4573 -7871.4573 -7945.2731 -7945.2731 285.67465 285.67465 23348.876 23348.876 3116.1135 3116.1135 57000 -7864.9443 -7864.9443 -7945.1692 -7945.1692 310.47872 310.47872 23393.915 23393.915 372.75713 372.75713 Loop time of 19.056 on 1 procs for 1000 steps with 2000 atoms Performance: 4.534 ns/day, 5.293 hours/ns, 52.477 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.82 | 18.82 | 18.82 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076216 | 0.076216 | 0.076216 | 0.0 | 0.40 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14717 | 0.14717 | 0.14717 | 0.0 | 0.77 Other | | 0.01301 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5693 ave 5693 max 5693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438014 ave 438014 max 438014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438014 Ave neighs/atom = 219.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.488692129989, Press = -0.340509606605013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7864.9443 -7864.9443 -7945.1692 -7945.1692 310.47872 310.47872 23393.915 23393.915 372.75713 372.75713 58000 -7872.5257 -7872.5257 -7947.1629 -7947.1629 288.85381 288.85381 23387.074 23387.074 259.37848 259.37848 Loop time of 20.3991 on 1 procs for 1000 steps with 2000 atoms Performance: 4.235 ns/day, 5.666 hours/ns, 49.022 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.193 | 20.193 | 20.193 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055594 | 0.055594 | 0.055594 | 0.0 | 0.27 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1372 | 0.1372 | 0.1372 | 0.0 | 0.67 Other | | 0.01289 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5644 ave 5644 max 5644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434980 ave 434980 max 434980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434980 Ave neighs/atom = 217.49 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.514303231184, Press = -0.687190332124643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7872.5257 -7872.5257 -7947.1629 -7947.1629 288.85381 288.85381 23387.074 23387.074 259.37848 259.37848 59000 -7870.0983 -7870.0983 -7945.6053 -7945.6053 292.22009 292.22009 23401.997 23401.997 -609.25118 -609.25118 Loop time of 18.0658 on 1 procs for 1000 steps with 2000 atoms Performance: 4.783 ns/day, 5.018 hours/ns, 55.353 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.837 | 17.837 | 17.837 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036616 | 0.036616 | 0.036616 | 0.0 | 0.20 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15909 | 0.15909 | 0.15909 | 0.0 | 0.88 Other | | 0.03326 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5650 ave 5650 max 5650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435364 ave 435364 max 435364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435364 Ave neighs/atom = 217.682 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.518008267436, Press = -0.521685650925648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7870.0983 -7870.0983 -7945.6053 -7945.6053 292.22009 292.22009 23401.997 23401.997 -609.25118 -609.25118 60000 -7870.3119 -7870.3119 -7945.7418 -7945.7418 291.92164 291.92164 23417.444 23417.444 -1583.7985 -1583.7985 Loop time of 18.935 on 1 procs for 1000 steps with 2000 atoms Performance: 4.563 ns/day, 5.260 hours/ns, 52.812 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.68 | 18.68 | 18.68 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095833 | 0.095833 | 0.095833 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14671 | 0.14671 | 0.14671 | 0.0 | 0.77 Other | | 0.01285 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5593 ave 5593 max 5593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434486 ave 434486 max 434486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434486 Ave neighs/atom = 217.243 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.509557932191, Press = -0.232378058126729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7870.3119 -7870.3119 -7945.7418 -7945.7418 291.92164 291.92164 23417.444 23417.444 -1583.7985 -1583.7985 61000 -7871.7926 -7871.7926 -7944.3685 -7944.3685 280.87604 280.87604 23424.405 23424.405 -2245.1129 -2245.1129 Loop time of 15.2887 on 1 procs for 1000 steps with 2000 atoms Performance: 5.651 ns/day, 4.247 hours/ns, 65.408 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.112 | 15.112 | 15.112 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035775 | 0.035775 | 0.035775 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12836 | 0.12836 | 0.12836 | 0.0 | 0.84 Other | | 0.01299 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5628 ave 5628 max 5628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433358 ave 433358 max 433358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433358 Ave neighs/atom = 216.679 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.52955289528, Press = -0.627265700358297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7871.7926 -7871.7926 -7944.3685 -7944.3685 280.87604 280.87604 23424.405 23424.405 -2245.1129 -2245.1129 62000 -7866.893 -7866.893 -7944.5157 -7944.5157 300.40777 300.40777 23425.849 23425.849 -2123.9762 -2123.9762 Loop time of 14.3033 on 1 procs for 1000 steps with 2000 atoms Performance: 6.041 ns/day, 3.973 hours/ns, 69.914 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.109 | 14.109 | 14.109 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057143 | 0.057143 | 0.057143 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10808 | 0.10808 | 0.10808 | 0.0 | 0.76 Other | | 0.02917 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5589 ave 5589 max 5589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432640 ave 432640 max 432640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432640 Ave neighs/atom = 216.32 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.567164365248, Press = -0.129995848267865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7866.893 -7866.893 -7944.5157 -7944.5157 300.40777 300.40777 23425.849 23425.849 -2123.9762 -2123.9762 63000 -7870.5199 -7870.5199 -7944.4933 -7944.4933 286.28456 286.28456 23438.25 23438.25 -3338.5613 -3338.5613 Loop time of 19.7649 on 1 procs for 1000 steps with 2000 atoms Performance: 4.371 ns/day, 5.490 hours/ns, 50.595 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.52 | 19.52 | 19.52 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055169 | 0.055169 | 0.055169 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15706 | 0.15706 | 0.15706 | 0.0 | 0.79 Other | | 0.03281 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5591 ave 5591 max 5591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432882 ave 432882 max 432882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432882 Ave neighs/atom = 216.441 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.563777694894, Press = 0.45194463112833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7870.5199 -7870.5199 -7944.4933 -7944.4933 286.28456 286.28456 23438.25 23438.25 -3338.5613 -3338.5613 64000 -7871.6792 -7871.6792 -7947.7143 -7947.7143 294.2637 294.2637 23426.503 23426.503 -2635.9175 -2635.9175 Loop time of 20.2211 on 1 procs for 1000 steps with 2000 atoms Performance: 4.273 ns/day, 5.617 hours/ns, 49.453 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.965 | 19.965 | 19.965 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055316 | 0.055316 | 0.055316 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16779 | 0.16779 | 0.16779 | 0.0 | 0.83 Other | | 0.03261 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5618 ave 5618 max 5618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 431328 ave 431328 max 431328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431328 Ave neighs/atom = 215.664 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.587782981861, Press = 0.622192411509805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -7871.6792 -7871.6792 -7947.7143 -7947.7143 294.2637 294.2637 23426.503 23426.503 -2635.9175 -2635.9175 65000 -7872.0609 -7872.0609 -7946.5635 -7946.5635 288.33294 288.33294 23411.547 23411.547 -1563.7217 -1563.7217 Loop time of 21.0972 on 1 procs for 1000 steps with 2000 atoms Performance: 4.095 ns/day, 5.860 hours/ns, 47.400 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.882 | 20.882 | 20.882 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055174 | 0.055174 | 0.055174 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14712 | 0.14712 | 0.14712 | 0.0 | 0.70 Other | | 0.01269 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5645 ave 5645 max 5645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432776 ave 432776 max 432776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432776 Ave neighs/atom = 216.388 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.604159535609, Press = 0.530715973978581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -7872.0609 -7872.0609 -7946.5635 -7946.5635 288.33294 288.33294 23411.547 23411.547 -1563.7217 -1563.7217 66000 -7867.08 -7867.08 -7943.5249 -7943.5249 295.84979 295.84979 23413.315 23413.315 -1162.2443 -1162.2443 Loop time of 23.041 on 1 procs for 1000 steps with 2000 atoms Performance: 3.750 ns/day, 6.400 hours/ns, 43.401 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.755 | 22.755 | 22.755 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075582 | 0.075582 | 0.075582 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1772 | 0.1772 | 0.1772 | 0.0 | 0.77 Other | | 0.03303 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5622 ave 5622 max 5622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433622 ave 433622 max 433622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433622 Ave neighs/atom = 216.811 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.639761148361, Press = -0.19381669504444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -7867.08 -7867.08 -7943.5249 -7943.5249 295.84979 295.84979 23413.315 23413.315 -1162.2443 -1162.2443 67000 -7871.1628 -7871.1628 -7947.1235 -7947.1235 293.97574 293.97574 23398.355 23398.355 -299.45409 -299.45409 Loop time of 24.8603 on 1 procs for 1000 steps with 2000 atoms Performance: 3.475 ns/day, 6.906 hours/ns, 40.225 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.585 | 24.585 | 24.585 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07539 | 0.07539 | 0.07539 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16676 | 0.16676 | 0.16676 | 0.0 | 0.67 Other | | 0.03275 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5633 ave 5633 max 5633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433616 ave 433616 max 433616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433616 Ave neighs/atom = 216.808 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.640317683495, Press = -0.142957209169629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -7871.1628 -7871.1628 -7947.1235 -7947.1235 293.97574 293.97574 23398.355 23398.355 -299.45409 -299.45409 68000 -7871.0422 -7871.0422 -7945.5259 -7945.5259 288.25939 288.25939 23405.844 23405.844 -761.04579 -761.04579 Loop time of 23.8879 on 1 procs for 1000 steps with 2000 atoms Performance: 3.617 ns/day, 6.636 hours/ns, 41.862 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.592 | 23.592 | 23.592 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075603 | 0.075603 | 0.075603 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16738 | 0.16738 | 0.16738 | 0.0 | 0.70 Other | | 0.05306 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5647 ave 5647 max 5647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434740 ave 434740 max 434740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434740 Ave neighs/atom = 217.37 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.647652816044, Press = -0.448238452375746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -7871.0422 -7871.0422 -7945.5259 -7945.5259 288.25939 288.25939 23405.844 23405.844 -761.04579 -761.04579 69000 -7870.378 -7870.378 -7945.0067 -7945.0067 288.8207 288.8207 23444.438 23444.438 -3605.3464 -3605.3464 Loop time of 23.4863 on 1 procs for 1000 steps with 2000 atoms Performance: 3.679 ns/day, 6.524 hours/ns, 42.578 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.299 | 23.299 | 23.299 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036004 | 0.036004 | 0.036004 | 0.0 | 0.15 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13819 | 0.13819 | 0.13819 | 0.0 | 0.59 Other | | 0.01321 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5647 ave 5647 max 5647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434102 ave 434102 max 434102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434102 Ave neighs/atom = 217.051 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.637391087734, Press = 0.668495401231772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -7870.378 -7870.378 -7945.0067 -7945.0067 288.8207 288.8207 23444.438 23444.438 -3605.3464 -3605.3464 70000 -7873.559 -7873.559 -7947.9425 -7947.9425 287.87165 287.87165 23433.289 23433.289 -3296.0462 -3296.0462 Loop time of 22.7822 on 1 procs for 1000 steps with 2000 atoms Performance: 3.792 ns/day, 6.328 hours/ns, 43.894 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.571 | 22.571 | 22.571 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057201 | 0.057201 | 0.057201 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12004 | 0.12004 | 0.12004 | 0.0 | 0.53 Other | | 0.03374 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5604 ave 5604 max 5604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 431802 ave 431802 max 431802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431802 Ave neighs/atom = 215.901 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.621563748828, Press = 1.14789379639834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -7873.559 -7873.559 -7947.9425 -7947.9425 287.87165 287.87165 23433.289 23433.289 -3296.0462 -3296.0462 71000 -7872.3244 -7872.3244 -7948.8722 -7948.8722 296.24798 296.24798 23395.408 23395.408 -196.63917 -196.63917 Loop time of 21.1931 on 1 procs for 1000 steps with 2000 atoms Performance: 4.077 ns/day, 5.887 hours/ns, 47.185 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.976 | 20.976 | 20.976 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056116 | 0.056116 | 0.056116 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14847 | 0.14847 | 0.14847 | 0.0 | 0.70 Other | | 0.01275 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5619 ave 5619 max 5619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432380 ave 432380 max 432380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432380 Ave neighs/atom = 216.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.599778840035, Press = 0.787505077793522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -7872.3244 -7872.3244 -7948.8722 -7948.8722 296.24798 296.24798 23395.408 23395.408 -196.63917 -196.63917 72000 -7868.8912 -7868.8912 -7944.9213 -7944.9213 294.24442 294.24442 23388.074 23388.074 545.1127 545.1127 Loop time of 21.1874 on 1 procs for 1000 steps with 2000 atoms Performance: 4.078 ns/day, 5.885 hours/ns, 47.198 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.872 | 20.872 | 20.872 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095042 | 0.095042 | 0.095042 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18737 | 0.18737 | 0.18737 | 0.0 | 0.88 Other | | 0.03324 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5626 ave 5626 max 5626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435032 ave 435032 max 435032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435032 Ave neighs/atom = 217.516 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.537175117205, Press = 0.935202096448454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -7868.8912 -7868.8912 -7944.9213 -7944.9213 294.24442 294.24442 23388.074 23388.074 545.1127 545.1127 73000 -7871.6683 -7871.6683 -7947.7964 -7947.7964 294.62338 294.62338 23384.89 23384.89 325.9455 325.9455 Loop time of 21.0506 on 1 procs for 1000 steps with 2000 atoms Performance: 4.104 ns/day, 5.847 hours/ns, 47.505 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.757 | 20.757 | 20.757 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054574 | 0.054574 | 0.054574 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18649 | 0.18649 | 0.18649 | 0.0 | 0.89 Other | | 0.05266 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5644 ave 5644 max 5644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435454 ave 435454 max 435454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435454 Ave neighs/atom = 217.727 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.531138185903, Press = 1.12887767762562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -7871.6683 -7871.6683 -7947.7964 -7947.7964 294.62338 294.62338 23384.89 23384.89 325.9455 325.9455 74000 -7871.3602 -7871.3602 -7946.5578 -7946.5578 291.02236 291.02236 23377.139 23377.139 740.50081 740.50081 Loop time of 20.9203 on 1 procs for 1000 steps with 2000 atoms Performance: 4.130 ns/day, 5.811 hours/ns, 47.801 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.584 | 20.584 | 20.584 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075656 | 0.075656 | 0.075656 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24795 | 0.24795 | 0.24795 | 0.0 | 1.19 Other | | 0.01283 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5597 ave 5597 max 5597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435730 ave 435730 max 435730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435730 Ave neighs/atom = 217.865 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.56139045712, Press = 0.399331279552641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -7871.3602 -7871.3602 -7946.5578 -7946.5578 291.02236 291.02236 23377.139 23377.139 740.50081 740.50081 75000 -7868.3778 -7868.3778 -7943.7193 -7943.7193 291.57948 291.57948 23397.63 23397.63 -262.01776 -262.01776 Loop time of 21.0341 on 1 procs for 1000 steps with 2000 atoms Performance: 4.108 ns/day, 5.843 hours/ns, 47.542 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.718 | 20.718 | 20.718 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076123 | 0.076123 | 0.076123 | 0.0 | 0.36 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2273 | 0.2273 | 0.2273 | 0.0 | 1.08 Other | | 0.01259 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5647 ave 5647 max 5647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436254 ave 436254 max 436254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436254 Ave neighs/atom = 218.127 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.571166609845, Press = 0.0194987532034153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -7868.3778 -7868.3778 -7943.7193 -7943.7193 291.57948 291.57948 23397.63 23397.63 -262.01776 -262.01776 76000 -7871.0146 -7871.0146 -7945.6637 -7945.6637 288.89958 288.89958 23383.748 23383.748 888.65213 888.65213 Loop time of 21.2032 on 1 procs for 1000 steps with 2000 atoms Performance: 4.075 ns/day, 5.890 hours/ns, 47.163 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.888 | 20.888 | 20.888 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095011 | 0.095011 | 0.095011 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18752 | 0.18752 | 0.18752 | 0.0 | 0.88 Other | | 0.03285 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5619 ave 5619 max 5619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434788 ave 434788 max 434788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434788 Ave neighs/atom = 217.394 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.578600225847, Press = -0.0681189546809294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -7871.0146 -7871.0146 -7945.6637 -7945.6637 288.89958 288.89958 23383.748 23383.748 888.65213 888.65213 77000 -7869.3391 -7869.3391 -7947.309 -7947.309 301.75144 301.75144 23371.722 23371.722 1688.5316 1688.5316 Loop time of 21.1781 on 1 procs for 1000 steps with 2000 atoms Performance: 4.080 ns/day, 5.883 hours/ns, 47.219 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.922 | 20.922 | 20.922 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076805 | 0.076805 | 0.076805 | 0.0 | 0.36 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16688 | 0.16688 | 0.16688 | 0.0 | 0.79 Other | | 0.0128 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5663 ave 5663 max 5663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435710 ave 435710 max 435710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435710 Ave neighs/atom = 217.855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.581438845709, Press = -0.449945068409721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -7869.3391 -7869.3391 -7947.309 -7947.309 301.75144 301.75144 23371.722 23371.722 1688.5316 1688.5316 78000 -7870.8368 -7870.8368 -7945.3572 -7945.3572 288.40175 288.40175 23395.31 23395.31 -169.03007 -169.03007 Loop time of 20.9711 on 1 procs for 1000 steps with 2000 atoms Performance: 4.120 ns/day, 5.825 hours/ns, 47.685 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.696 | 20.696 | 20.696 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094905 | 0.094905 | 0.094905 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16751 | 0.16751 | 0.16751 | 0.0 | 0.80 Other | | 0.01282 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5671 ave 5671 max 5671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436586 ave 436586 max 436586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436586 Ave neighs/atom = 218.293 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.58808688619, Press = -0.79940902190304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -7870.8368 -7870.8368 -7945.3572 -7945.3572 288.40175 288.40175 23395.31 23395.31 -169.03007 -169.03007 79000 -7871.5548 -7871.5548 -7947.0698 -7947.0698 292.2507 292.2507 23427.905 23427.905 -2309.6719 -2309.6719 Loop time of 19.9662 on 1 procs for 1000 steps with 2000 atoms Performance: 4.327 ns/day, 5.546 hours/ns, 50.085 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.75 | 19.75 | 19.75 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075832 | 0.075832 | 0.075832 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12712 | 0.12712 | 0.12712 | 0.0 | 0.64 Other | | 0.01283 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5645 ave 5645 max 5645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435002 ave 435002 max 435002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435002 Ave neighs/atom = 217.501 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.620092535102, Press = -1.41136082610749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -7871.5548 -7871.5548 -7947.0698 -7947.0698 292.2507 292.2507 23427.905 23427.905 -2309.6719 -2309.6719 80000 -7870.0617 -7870.0617 -7947.6636 -7947.6636 300.32746 300.32746 23406.961 23406.961 -1055.4577 -1055.4577 Loop time of 20.6013 on 1 procs for 1000 steps with 2000 atoms Performance: 4.194 ns/day, 5.723 hours/ns, 48.541 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.307 | 20.307 | 20.307 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034493 | 0.034493 | 0.034493 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24662 | 0.24662 | 0.24662 | 0.0 | 1.20 Other | | 0.0127 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5592 ave 5592 max 5592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432850 ave 432850 max 432850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432850 Ave neighs/atom = 216.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.599121685634, Press = -0.297636273572543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -7870.0617 -7870.0617 -7947.6636 -7947.6636 300.32746 300.32746 23406.961 23406.961 -1055.4577 -1055.4577 81000 -7874.1391 -7874.1391 -7947.9335 -7947.9335 285.59219 285.59219 23409.9 23409.9 -1054.0448 -1054.0448 Loop time of 24.3688 on 1 procs for 1000 steps with 2000 atoms Performance: 3.546 ns/day, 6.769 hours/ns, 41.036 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.025 | 24.025 | 24.025 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095101 | 0.095101 | 0.095101 | 0.0 | 0.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20599 | 0.20599 | 0.20599 | 0.0 | 0.85 Other | | 0.04281 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5628 ave 5628 max 5628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434064 ave 434064 max 434064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434064 Ave neighs/atom = 217.032 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.564996977736, Press = 0.2425513457647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -7874.1391 -7874.1391 -7947.9335 -7947.9335 285.59219 285.59219 23409.9 23409.9 -1054.0448 -1054.0448 82000 -7870.4345 -7870.4345 -7947.906 -7947.906 299.8227 299.8227 23420.347 23420.347 -1659.8231 -1659.8231 Loop time of 25.0148 on 1 procs for 1000 steps with 2000 atoms Performance: 3.454 ns/day, 6.949 hours/ns, 39.976 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.77 | 24.77 | 24.77 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055205 | 0.055205 | 0.055205 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12709 | 0.12709 | 0.12709 | 0.0 | 0.51 Other | | 0.06277 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5618 ave 5618 max 5618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433950 ave 433950 max 433950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433950 Ave neighs/atom = 216.975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.539705883726, Press = 0.467144305173822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -7870.4345 -7870.4345 -7947.906 -7947.906 299.8227 299.8227 23420.347 23420.347 -1659.8231 -1659.8231 83000 -7873.0271 -7873.0271 -7946.933 -7946.933 286.02357 286.02357 23422.913 23422.913 -2253.3265 -2253.3265 Loop time of 23.0717 on 1 procs for 1000 steps with 2000 atoms Performance: 3.745 ns/day, 6.409 hours/ns, 43.343 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.797 | 22.797 | 22.797 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075408 | 0.075408 | 0.075408 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18673 | 0.18673 | 0.18673 | 0.0 | 0.81 Other | | 0.01255 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5617 ave 5617 max 5617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433114 ave 433114 max 433114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433114 Ave neighs/atom = 216.557 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.541341204765, Press = 0.738099783764323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -7873.0271 -7873.0271 -7946.933 -7946.933 286.02357 286.02357 23422.913 23422.913 -2253.3265 -2253.3265 84000 -7868.8568 -7868.8568 -7944.9456 -7944.9456 294.47143 294.47143 23407.798 23407.798 -824.27514 -824.27514 Loop time of 22.4012 on 1 procs for 1000 steps with 2000 atoms Performance: 3.857 ns/day, 6.223 hours/ns, 44.640 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.147 | 22.147 | 22.147 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03475 | 0.03475 | 0.03475 | 0.0 | 0.16 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1863 | 0.1863 | 0.1863 | 0.0 | 0.83 Other | | 0.03288 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5634 ave 5634 max 5634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432934 ave 432934 max 432934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432934 Ave neighs/atom = 216.467 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.545947807491, Press = 0.731958789686339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -7868.8568 -7868.8568 -7944.9456 -7944.9456 294.47143 294.47143 23407.798 23407.798 -824.27514 -824.27514 85000 -7871.1185 -7871.1185 -7948.0359 -7948.0359 297.67835 297.67835 23394.155 23394.155 -212.40859 -212.40859 Loop time of 23.9771 on 1 procs for 1000 steps with 2000 atoms Performance: 3.603 ns/day, 6.660 hours/ns, 41.707 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.662 | 23.662 | 23.662 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17494 | 0.17494 | 0.17494 | 0.0 | 0.73 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11704 | 0.11704 | 0.11704 | 0.0 | 0.49 Other | | 0.02272 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5622 ave 5622 max 5622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433928 ave 433928 max 433928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433928 Ave neighs/atom = 216.964 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.559473845043, Press = 0.367044949855773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -7871.1185 -7871.1185 -7948.0359 -7948.0359 297.67835 297.67835 23394.155 23394.155 -212.40859 -212.40859 86000 -7871.7286 -7871.7286 -7945.6305 -7945.6305 286.00808 286.00808 23404.543 23404.543 -776.43982 -776.43982 Loop time of 22.6983 on 1 procs for 1000 steps with 2000 atoms Performance: 3.806 ns/day, 6.305 hours/ns, 44.056 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.515 | 22.515 | 22.515 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064926 | 0.064926 | 0.064926 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10574 | 0.10574 | 0.10574 | 0.0 | 0.47 Other | | 0.01254 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5618 ave 5618 max 5618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434972 ave 434972 max 434972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434972 Ave neighs/atom = 217.486 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.584142543748, Press = 0.223636164805862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -7871.7286 -7871.7286 -7945.6305 -7945.6305 286.00808 286.00808 23404.543 23404.543 -776.43982 -776.43982 87000 -7869.6996 -7869.6996 -7946.0597 -7946.0597 295.52123 295.52123 23423.793 23423.793 -1783.5309 -1783.5309 Loop time of 23.513 on 1 procs for 1000 steps with 2000 atoms Performance: 3.675 ns/day, 6.531 hours/ns, 42.530 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.155 | 23.155 | 23.155 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13595 | 0.13595 | 0.13595 | 0.0 | 0.58 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.20906 | 0.20906 | 0.20906 | 0.0 | 0.89 Other | | 0.01286 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5633 ave 5633 max 5633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434518 ave 434518 max 434518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434518 Ave neighs/atom = 217.259 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.569130218164, Press = 0.382464946624718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -7869.6996 -7869.6996 -7946.0597 -7946.0597 295.52123 295.52123 23423.793 23423.793 -1783.5309 -1783.5309 88000 -7872.3547 -7872.3547 -7946.8422 -7946.8422 288.2743 288.2743 23432.599 23432.599 -2745.8357 -2745.8357 Loop time of 23.8059 on 1 procs for 1000 steps with 2000 atoms Performance: 3.629 ns/day, 6.613 hours/ns, 42.006 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.489 | 23.489 | 23.489 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055557 | 0.055557 | 0.055557 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.22817 | 0.22817 | 0.22817 | 0.0 | 0.96 Other | | 0.03315 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5628 ave 5628 max 5628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433092 ave 433092 max 433092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433092 Ave neighs/atom = 216.546 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.541776866766, Press = 0.681056146547213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -7872.3547 -7872.3547 -7946.8422 -7946.8422 288.2743 288.2743 23432.599 23432.599 -2745.8357 -2745.8357 89000 -7868.2715 -7868.2715 -7946.0366 -7946.0366 300.95895 300.95895 23403.437 23403.437 -479.9208 -479.9208 Loop time of 23.3988 on 1 procs for 1000 steps with 2000 atoms Performance: 3.692 ns/day, 6.500 hours/ns, 42.737 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.963 | 22.963 | 22.963 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11469 | 0.11469 | 0.11469 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26838 | 0.26838 | 0.26838 | 0.0 | 1.15 Other | | 0.05299 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5591 ave 5591 max 5591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432738 ave 432738 max 432738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432738 Ave neighs/atom = 216.369 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.528869464729, Press = 0.962987898971245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -7868.2715 -7868.2715 -7946.0366 -7946.0366 300.95895 300.95895 23403.437 23403.437 -479.9208 -479.9208 90000 -7872.0996 -7872.0996 -7948.4694 -7948.4694 295.55922 295.55922 23370.944 23370.944 1519.5172 1519.5172 Loop time of 23.4311 on 1 procs for 1000 steps with 2000 atoms Performance: 3.687 ns/day, 6.509 hours/ns, 42.678 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.996 | 22.996 | 22.996 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094862 | 0.094862 | 0.094862 | 0.0 | 0.40 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.28724 | 0.28724 | 0.28724 | 0.0 | 1.23 Other | | 0.05283 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5608 ave 5608 max 5608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434428 ave 434428 max 434428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434428 Ave neighs/atom = 217.214 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.519232574532, Press = 1.16110734958068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -7872.0996 -7872.0996 -7948.4694 -7948.4694 295.55922 295.55922 23370.944 23370.944 1519.5172 1519.5172 91000 -7870.3743 -7870.3743 -7945.6031 -7945.6031 291.14324 291.14324 23371.841 23371.841 1583.6954 1583.6954 Loop time of 23.2737 on 1 procs for 1000 steps with 2000 atoms Performance: 3.712 ns/day, 6.465 hours/ns, 42.967 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.019 | 23.019 | 23.019 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055362 | 0.055362 | 0.055362 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1861 | 0.1861 | 0.1861 | 0.0 | 0.80 Other | | 0.01278 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5644 ave 5644 max 5644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436632 ave 436632 max 436632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436632 Ave neighs/atom = 218.316 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.485298063593, Press = 0.527886814811416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -7870.3743 -7870.3743 -7945.6031 -7945.6031 291.14324 291.14324 23371.841 23371.841 1583.6954 1583.6954 92000 -7872.2538 -7872.2538 -7948.7711 -7948.7711 296.12982 296.12982 23370.661 23370.661 1621.8491 1621.8491 Loop time of 22.6322 on 1 procs for 1000 steps with 2000 atoms Performance: 3.818 ns/day, 6.287 hours/ns, 44.185 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.356 | 22.356 | 22.356 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055936 | 0.055936 | 0.055936 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14697 | 0.14697 | 0.14697 | 0.0 | 0.65 Other | | 0.07287 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5623 ave 5623 max 5623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436482 ave 436482 max 436482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436482 Ave neighs/atom = 218.241 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.480907933375, Press = 0.0762043062255318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -7872.2538 -7872.2538 -7948.7711 -7948.7711 296.12982 296.12982 23370.661 23370.661 1621.8491 1621.8491 93000 -7873.0996 -7873.0996 -7946.7856 -7946.7856 285.17236 285.17236 23370.411 23370.411 1650.1256 1650.1256 Loop time of 23.573 on 1 procs for 1000 steps with 2000 atoms Performance: 3.665 ns/day, 6.548 hours/ns, 42.421 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.258 | 23.258 | 23.258 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094873 | 0.094873 | 0.094873 | 0.0 | 0.40 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18754 | 0.18754 | 0.18754 | 0.0 | 0.80 Other | | 0.03264 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5629 ave 5629 max 5629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436698 ave 436698 max 436698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436698 Ave neighs/atom = 218.349 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.443030505025, Press = -0.0466220475867444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -7873.0996 -7873.0996 -7946.7856 -7946.7856 285.17236 285.17236 23370.411 23370.411 1650.1256 1650.1256 94000 -7869.7961 -7869.7961 -7945.7282 -7945.7282 293.86486 293.86486 23387.586 23387.586 703.76688 703.76688 Loop time of 23.399 on 1 procs for 1000 steps with 2000 atoms Performance: 3.692 ns/day, 6.500 hours/ns, 42.737 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.134 | 23.134 | 23.134 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07505 | 0.07505 | 0.07505 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15752 | 0.15752 | 0.15752 | 0.0 | 0.67 Other | | 0.03263 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5634 ave 5634 max 5634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436502 ave 436502 max 436502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436502 Ave neighs/atom = 218.251 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.429426718904, Press = -0.212925331430428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -7869.7961 -7869.7961 -7945.7282 -7945.7282 293.86486 293.86486 23387.586 23387.586 703.76688 703.76688 95000 -7873.938 -7873.938 -7947.2151 -7947.2151 283.58974 283.58974 23402.376 23402.376 -728.78662 -728.78662 Loop time of 23.9929 on 1 procs for 1000 steps with 2000 atoms Performance: 3.601 ns/day, 6.665 hours/ns, 41.679 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.658 | 23.658 | 23.658 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095245 | 0.095245 | 0.095245 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22721 | 0.22721 | 0.22721 | 0.0 | 0.95 Other | | 0.01289 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5656 ave 5656 max 5656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435498 ave 435498 max 435498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435498 Ave neighs/atom = 217.749 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.395129299098, Press = -0.359481350015152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -7873.938 -7873.938 -7947.2151 -7947.2151 283.58974 283.58974 23402.376 23402.376 -728.78662 -728.78662 96000 -7869.9863 -7869.9863 -7946.3122 -7946.3122 295.38949 295.38949 23407.398 23407.398 -933.26014 -933.26014 Loop time of 24.0398 on 1 procs for 1000 steps with 2000 atoms Performance: 3.594 ns/day, 6.678 hours/ns, 41.598 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.785 | 23.785 | 23.785 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094971 | 0.094971 | 0.094971 | 0.0 | 0.40 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14674 | 0.14674 | 0.14674 | 0.0 | 0.61 Other | | 0.01263 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5621 ave 5621 max 5621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434526 ave 434526 max 434526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434526 Ave neighs/atom = 217.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.393652375584, Press = -0.694353074562648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -7869.9863 -7869.9863 -7946.3122 -7946.3122 295.38949 295.38949 23407.398 23407.398 -933.26014 -933.26014 97000 -7872.3235 -7872.3235 -7947.1282 -7947.1282 289.50192 289.50192 23413.351 23413.351 -1328.5304 -1328.5304 Loop time of 23.1046 on 1 procs for 1000 steps with 2000 atoms Performance: 3.740 ns/day, 6.418 hours/ns, 43.281 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.81 | 22.81 | 22.81 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075375 | 0.075375 | 0.075375 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20658 | 0.20658 | 0.20658 | 0.0 | 0.89 Other | | 0.0127 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5642 ave 5642 max 5642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434146 ave 434146 max 434146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434146 Ave neighs/atom = 217.073 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.395995102553, Press = -0.316427012600924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -7872.3235 -7872.3235 -7947.1282 -7947.1282 289.50192 289.50192 23413.351 23413.351 -1328.5304 -1328.5304 98000 -7868.9139 -7868.9139 -7944.6145 -7944.6145 292.96905 292.96905 23432.928 23432.928 -2529.6568 -2529.6568 Loop time of 21.6052 on 1 procs for 1000 steps with 2000 atoms Performance: 3.999 ns/day, 6.001 hours/ns, 46.285 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.398 | 21.398 | 21.398 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065371 | 0.065371 | 0.065371 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12933 | 0.12933 | 0.12933 | 0.0 | 0.60 Other | | 0.01293 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5626 ave 5626 max 5626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433956 ave 433956 max 433956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433956 Ave neighs/atom = 216.978 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.401100964685, Press = -0.481541780239361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -7868.9139 -7868.9139 -7944.6145 -7944.6145 292.96905 292.96905 23432.928 23432.928 -2529.6568 -2529.6568 99000 -7870.957 -7870.957 -7946.3318 -7946.3318 291.70857 291.70857 23433.835 23433.835 -2522.1347 -2522.1347 Loop time of 23.0388 on 1 procs for 1000 steps with 2000 atoms Performance: 3.750 ns/day, 6.400 hours/ns, 43.405 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.762 | 22.762 | 22.762 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0762 | 0.0762 | 0.0762 | 0.0 | 0.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16739 | 0.16739 | 0.16739 | 0.0 | 0.73 Other | | 0.03283 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5612 ave 5612 max 5612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432326 ave 432326 max 432326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432326 Ave neighs/atom = 216.163 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.417169111688, Press = -0.642317257756646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -7870.957 -7870.957 -7946.3318 -7946.3318 291.70857 291.70857 23433.835 23433.835 -2522.1347 -2522.1347 100000 -7872.1431 -7872.1431 -7947.5729 -7947.5729 291.92115 291.92115 23416.799 23416.799 -1615.3878 -1615.3878 Loop time of 23.8977 on 1 procs for 1000 steps with 2000 atoms Performance: 3.615 ns/day, 6.638 hours/ns, 41.845 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.598 | 23.598 | 23.598 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096304 | 0.096304 | 0.096304 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16986 | 0.16986 | 0.16986 | 0.0 | 0.71 Other | | 0.03344 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5621 ave 5621 max 5621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432200 ave 432200 max 432200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432200 Ave neighs/atom = 216.1 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.420106512481, Press = 0.0778781160871561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -7872.1431 -7872.1431 -7947.5729 -7947.5729 291.92115 291.92115 23416.799 23416.799 -1615.3878 -1615.3878 101000 -7870.7128 -7870.7128 -7947.7151 -7947.7151 298.0067 298.0067 23418.178 23418.178 -1720.5831 -1720.5831 Loop time of 22.0092 on 1 procs for 1000 steps with 2000 atoms Performance: 3.926 ns/day, 6.114 hours/ns, 45.436 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.73 | 21.73 | 21.73 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075737 | 0.075737 | 0.075737 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1504 | 0.1504 | 0.1504 | 0.0 | 0.68 Other | | 0.05346 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5615 ave 5615 max 5615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433734 ave 433734 max 433734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433734 Ave neighs/atom = 216.867 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.42303241873, Press = 0.445086865475145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -7870.7128 -7870.7128 -7947.7151 -7947.7151 298.0067 298.0067 23418.178 23418.178 -1720.5831 -1720.5831 102000 -7868.0553 -7868.0553 -7943.6204 -7943.6204 292.44471 292.44471 23414.467 23414.467 -1186.2583 -1186.2583 Loop time of 20.6607 on 1 procs for 1000 steps with 2000 atoms Performance: 4.182 ns/day, 5.739 hours/ns, 48.401 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.265 | 20.265 | 20.265 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13543 | 0.13543 | 0.13543 | 0.0 | 0.66 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.20764 | 0.20764 | 0.20764 | 0.0 | 1.00 Other | | 0.05274 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5622 ave 5622 max 5622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432960 ave 432960 max 432960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432960 Ave neighs/atom = 216.48 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.415715737463, Press = 0.5253489697042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -7868.0553 -7868.0553 -7943.6204 -7943.6204 292.44471 292.44471 23414.467 23414.467 -1186.2583 -1186.2583 103000 -7872.5286 -7872.5286 -7949.2666 -7949.2666 296.98376 296.98376 23388.176 23388.176 146.63142 146.63142 Loop time of 21.3686 on 1 procs for 1000 steps with 2000 atoms Performance: 4.043 ns/day, 5.936 hours/ns, 46.798 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.032 | 21.032 | 21.032 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095663 | 0.095663 | 0.095663 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22831 | 0.22831 | 0.22831 | 0.0 | 1.07 Other | | 0.01283 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5633 ave 5633 max 5633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433706 ave 433706 max 433706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433706 Ave neighs/atom = 216.853 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.406045728848, Press = 0.431108691379966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -7872.5286 -7872.5286 -7949.2666 -7949.2666 296.98376 296.98376 23388.176 23388.176 146.63142 146.63142 104000 -7871.5449 -7871.5449 -7947.0165 -7947.0165 292.08288 292.08288 23396.023 23396.023 -190.87697 -190.87697 Loop time of 21.6211 on 1 procs for 1000 steps with 2000 atoms Performance: 3.996 ns/day, 6.006 hours/ns, 46.251 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.362 | 21.362 | 21.362 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097287 | 0.097287 | 0.097287 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14838 | 0.14838 | 0.14838 | 0.0 | 0.69 Other | | 0.01295 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5613 ave 5613 max 5613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435376 ave 435376 max 435376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435376 Ave neighs/atom = 217.688 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.411351103771, Press = 0.0878964430516483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -7871.5449 -7871.5449 -7947.0165 -7947.0165 292.08288 292.08288 23396.023 23396.023 -190.87697 -190.87697 105000 -7871.1122 -7871.1122 -7945.6026 -7945.6026 288.28557 288.28557 23389.374 23389.374 473.98968 473.98968 Loop time of 22.1894 on 1 procs for 1000 steps with 2000 atoms Performance: 3.894 ns/day, 6.164 hours/ns, 45.067 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.949 | 21.949 | 21.949 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056909 | 0.056909 | 0.056909 | 0.0 | 0.26 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17008 | 0.17008 | 0.17008 | 0.0 | 0.77 Other | | 0.01289 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5639 ave 5639 max 5639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434958 ave 434958 max 434958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434958 Ave neighs/atom = 217.479 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.381092489688, Press = 0.14799772182356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -7871.1122 -7871.1122 -7945.6026 -7945.6026 288.28557 288.28557 23389.374 23389.374 473.98968 473.98968 106000 -7872.1195 -7872.1195 -7946.5206 -7946.5206 287.93979 287.93979 23389.92 23389.92 417.18599 417.18599 Loop time of 22.1234 on 1 procs for 1000 steps with 2000 atoms Performance: 3.905 ns/day, 6.145 hours/ns, 45.201 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.824 | 21.824 | 21.824 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11671 | 0.11671 | 0.11671 | 0.0 | 0.53 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12921 | 0.12921 | 0.12921 | 0.0 | 0.58 Other | | 0.05351 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5660 ave 5660 max 5660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435308 ave 435308 max 435308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435308 Ave neighs/atom = 217.654 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.374788914389, Press = 0.422079933797572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -7872.1195 -7872.1195 -7946.5206 -7946.5206 287.93979 287.93979 23389.92 23389.92 417.18599 417.18599 107000 -7868.7708 -7868.7708 -7945.1094 -7945.1094 295.43835 295.43835 23390.545 23390.545 311.49993 311.49993 Loop time of 21.8529 on 1 procs for 1000 steps with 2000 atoms Performance: 3.954 ns/day, 6.070 hours/ns, 45.760 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.575 | 21.575 | 21.575 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11649 | 0.11649 | 0.11649 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14807 | 0.14807 | 0.14807 | 0.0 | 0.68 Other | | 0.01327 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5629 ave 5629 max 5629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435316 ave 435316 max 435316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435316 Ave neighs/atom = 217.658 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.379735695912, Press = 0.419514171110489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -7868.7708 -7868.7708 -7945.1094 -7945.1094 295.43835 295.43835 23390.545 23390.545 311.49993 311.49993 108000 -7872.1561 -7872.1561 -7947.0842 -7947.0842 289.97973 289.97973 23326.474 23326.474 4768.6411 4768.6411 Loop time of 21.4804 on 1 procs for 1000 steps with 2000 atoms Performance: 4.022 ns/day, 5.967 hours/ns, 46.554 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.279 | 21.279 | 21.279 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059925 | 0.059925 | 0.059925 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1287 | 0.1287 | 0.1287 | 0.0 | 0.60 Other | | 0.01299 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5625 ave 5625 max 5625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435554 ave 435554 max 435554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435554 Ave neighs/atom = 217.777 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.401203428281, Press = 0.664928828552518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -7872.1561 -7872.1561 -7947.0842 -7947.0842 289.97973 289.97973 23326.474 23326.474 4768.6411 4768.6411 109000 -7866.8949 -7866.8949 -7944.733 -7944.733 301.24144 301.24144 23354.047 23354.047 3114.7955 3114.7955 Loop time of 21.3073 on 1 procs for 1000 steps with 2000 atoms Performance: 4.055 ns/day, 5.919 hours/ns, 46.932 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.071 | 21.071 | 21.071 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075516 | 0.075516 | 0.075516 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14763 | 0.14763 | 0.14763 | 0.0 | 0.69 Other | | 0.01293 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5680 ave 5680 max 5680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 439502 ave 439502 max 439502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439502 Ave neighs/atom = 219.751 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.404934752588, Press = 0.165034315080675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -7866.8949 -7866.8949 -7944.733 -7944.733 301.24144 301.24144 23354.047 23354.047 3114.7955 3114.7955 110000 -7872.4754 -7872.4754 -7945.95 -7945.95 284.3543 284.3543 23363.971 23363.971 2127.2721 2127.2721 Loop time of 18.9779 on 1 procs for 1000 steps with 2000 atoms Performance: 4.553 ns/day, 5.272 hours/ns, 52.693 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.653 | 18.653 | 18.653 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094878 | 0.094878 | 0.094878 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16689 | 0.16689 | 0.16689 | 0.0 | 0.88 Other | | 0.06268 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5643 ave 5643 max 5643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437874 ave 437874 max 437874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437874 Ave neighs/atom = 218.937 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.424787767171, Press = -0.223854857912309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -7872.4754 -7872.4754 -7945.95 -7945.95 284.3543 284.3543 23363.971 23363.971 2127.2721 2127.2721 111000 -7867.591 -7867.591 -7944.6672 -7944.6672 298.29294 298.29294 23390.085 23390.085 571.48657 571.48657 Loop time of 20.1598 on 1 procs for 1000 steps with 2000 atoms Performance: 4.286 ns/day, 5.600 hours/ns, 49.604 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.866 | 19.866 | 19.866 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05507 | 0.05507 | 0.05507 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22644 | 0.22644 | 0.22644 | 0.0 | 1.12 Other | | 0.01243 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5636 ave 5636 max 5636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437366 ave 437366 max 437366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437366 Ave neighs/atom = 218.683 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.435703964083, Press = -0.441938324708086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -7867.591 -7867.591 -7944.6672 -7944.6672 298.29294 298.29294 23390.085 23390.085 571.48657 571.48657 112000 -7871.529 -7871.529 -7945.4421 -7945.4421 286.05113 286.05113 23381.097 23381.097 1152.1749 1152.1749 Loop time of 18.5862 on 1 procs for 1000 steps with 2000 atoms Performance: 4.649 ns/day, 5.163 hours/ns, 53.803 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.414 | 18.414 | 18.414 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034829 | 0.034829 | 0.034829 | 0.0 | 0.19 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12421 | 0.12421 | 0.12421 | 0.0 | 0.67 Other | | 0.01288 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5653 ave 5653 max 5653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435330 ave 435330 max 435330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435330 Ave neighs/atom = 217.665 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.459959336952, Press = -0.450284499654155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -7871.529 -7871.529 -7945.4421 -7945.4421 286.05113 286.05113 23381.097 23381.097 1152.1749 1152.1749 113000 -7866.1676 -7866.1676 -7943.2633 -7943.2633 298.36829 298.36829 23405.956 23405.956 -612.75699 -612.75699 Loop time of 19.1222 on 1 procs for 1000 steps with 2000 atoms Performance: 4.518 ns/day, 5.312 hours/ns, 52.295 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.826 | 18.826 | 18.826 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11474 | 0.11474 | 0.11474 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16846 | 0.16846 | 0.16846 | 0.0 | 0.88 Other | | 0.0125 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435864 ave 435864 max 435864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435864 Ave neighs/atom = 217.932 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.466699563576, Press = -0.625719606635543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -7866.1676 -7866.1676 -7943.2633 -7943.2633 298.36829 298.36829 23405.956 23405.956 -612.75699 -612.75699 114000 -7872.2359 -7872.2359 -7946.0499 -7946.0499 285.66795 285.66795 23414.551 23414.551 -1224.8092 -1224.8092 Loop time of 18.3369 on 1 procs for 1000 steps with 2000 atoms Performance: 4.712 ns/day, 5.094 hours/ns, 54.535 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.09 | 18.09 | 18.09 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065532 | 0.065532 | 0.065532 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16723 | 0.16723 | 0.16723 | 0.0 | 0.91 Other | | 0.01372 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5644 ave 5644 max 5644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434116 ave 434116 max 434116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434116 Ave neighs/atom = 217.058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.482786484262, Press = -0.874766710122103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -7872.2359 -7872.2359 -7946.0499 -7946.0499 285.66795 285.66795 23414.551 23414.551 -1224.8092 -1224.8092 115000 -7872.4134 -7872.4134 -7946.9456 -7946.9456 288.44718 288.44718 23412.504 23412.504 -1448.2962 -1448.2962 Loop time of 17.6876 on 1 procs for 1000 steps with 2000 atoms Performance: 4.885 ns/day, 4.913 hours/ns, 56.537 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.462 | 17.462 | 17.462 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067079 | 0.067079 | 0.067079 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14629 | 0.14629 | 0.14629 | 0.0 | 0.83 Other | | 0.01267 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5635 ave 5635 max 5635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433542 ave 433542 max 433542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433542 Ave neighs/atom = 216.771 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.500941750884, Press = -0.00187189985806607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -7872.4134 -7872.4134 -7946.9456 -7946.9456 288.44718 288.44718 23412.504 23412.504 -1448.2962 -1448.2962 116000 -7866.8617 -7866.8617 -7946.5987 -7946.5987 308.59039 308.59039 23413.988 23413.988 -1185.4426 -1185.4426 Loop time of 18.414 on 1 procs for 1000 steps with 2000 atoms Performance: 4.692 ns/day, 5.115 hours/ns, 54.307 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.259 | 18.259 | 18.259 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035185 | 0.035185 | 0.035185 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10744 | 0.10744 | 0.10744 | 0.0 | 0.58 Other | | 0.01268 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5643 ave 5643 max 5643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433412 ave 433412 max 433412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433412 Ave neighs/atom = 216.706 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.513771955937, Press = 0.0170668401858947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -7866.8617 -7866.8617 -7946.5987 -7946.5987 308.59039 308.59039 23413.988 23413.988 -1185.4426 -1185.4426 117000 -7871.6908 -7871.6908 -7947.014 -7947.014 291.50852 291.50852 23409.715 23409.715 -1222.9545 -1222.9545 Loop time of 18.3419 on 1 procs for 1000 steps with 2000 atoms Performance: 4.711 ns/day, 5.095 hours/ns, 54.520 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.007 | 18.007 | 18.007 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054687 | 0.054687 | 0.054687 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24786 | 0.24786 | 0.24786 | 0.0 | 1.35 Other | | 0.03258 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5578 ave 5578 max 5578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433792 ave 433792 max 433792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433792 Ave neighs/atom = 216.896 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.520546744243, Press = -0.0359483367217232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -7871.6908 -7871.6908 -7947.014 -7947.014 291.50852 291.50852 23409.715 23409.715 -1222.9545 -1222.9545 118000 -7867.3889 -7867.3889 -7943.5754 -7943.5754 294.84956 294.84956 23422.999 23422.999 -1819.659 -1819.659 Loop time of 16.1703 on 1 procs for 1000 steps with 2000 atoms Performance: 5.343 ns/day, 4.492 hours/ns, 61.842 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.994 | 15.994 | 15.994 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035027 | 0.035027 | 0.035027 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.086794 | 0.086794 | 0.086794 | 0.0 | 0.54 Other | | 0.05396 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5663 ave 5663 max 5663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434148 ave 434148 max 434148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434148 Ave neighs/atom = 217.074 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.531193699057, Press = 0.295871753781322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -7867.3889 -7867.3889 -7943.5754 -7943.5754 294.84956 294.84956 23422.999 23422.999 -1819.659 -1819.659 119000 -7870.8223 -7870.8223 -7947.251 -7947.251 295.78719 295.78719 23407.986 23407.986 -1151.8614 -1151.8614 Loop time of 19.355 on 1 procs for 1000 steps with 2000 atoms Performance: 4.464 ns/day, 5.376 hours/ns, 51.666 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.07 | 19.07 | 19.07 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074925 | 0.074925 | 0.074925 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19752 | 0.19752 | 0.19752 | 0.0 | 1.02 Other | | 0.01263 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5627 ave 5627 max 5627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432706 ave 432706 max 432706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432706 Ave neighs/atom = 216.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.516591404347, Press = 1.05359240190172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -7870.8223 -7870.8223 -7947.251 -7947.251 295.78719 295.78719 23407.986 23407.986 -1151.8614 -1151.8614 120000 -7871.0986 -7871.0986 -7948.0339 -7948.0339 297.7477 297.7477 23382.609 23382.609 504.39081 504.39081 Loop time of 20.9046 on 1 procs for 1000 steps with 2000 atoms Performance: 4.133 ns/day, 5.807 hours/ns, 47.836 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.709 | 20.709 | 20.709 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035029 | 0.035029 | 0.035029 | 0.0 | 0.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14622 | 0.14622 | 0.14622 | 0.0 | 0.70 Other | | 0.01467 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5631 ave 5631 max 5631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434002 ave 434002 max 434002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434002 Ave neighs/atom = 217.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.505390249332, Press = 0.773691886973444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -7871.0986 -7871.0986 -7948.0339 -7948.0339 297.7477 297.7477 23382.609 23382.609 504.39081 504.39081 121000 -7869.7302 -7869.7302 -7945.4471 -7945.4471 293.03235 293.03235 23363.214 23363.214 2256.044 2256.044 Loop time of 18.0824 on 1 procs for 1000 steps with 2000 atoms Performance: 4.778 ns/day, 5.023 hours/ns, 55.302 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.885 | 17.885 | 17.885 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075877 | 0.075877 | 0.075877 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10859 | 0.10859 | 0.10859 | 0.0 | 0.60 Other | | 0.0126 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5665 ave 5665 max 5665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435840 ave 435840 max 435840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435840 Ave neighs/atom = 217.92 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.498124467681, Press = 0.375325307659058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -7869.7302 -7869.7302 -7945.4471 -7945.4471 293.03235 293.03235 23363.214 23363.214 2256.044 2256.044 122000 -7871.4727 -7871.4727 -7946.0205 -7946.0205 288.50739 288.50739 23366.191 23366.191 1521.4468 1521.4468 Loop time of 17.2508 on 1 procs for 1000 steps with 2000 atoms Performance: 5.008 ns/day, 4.792 hours/ns, 57.968 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.993 | 16.993 | 16.993 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075738 | 0.075738 | 0.075738 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1268 | 0.1268 | 0.1268 | 0.0 | 0.74 Other | | 0.05563 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5652 ave 5652 max 5652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437210 ave 437210 max 437210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437210 Ave neighs/atom = 218.605 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.510255480647, Press = 0.169544368855923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -7871.4727 -7871.4727 -7946.0205 -7946.0205 288.50739 288.50739 23366.191 23366.191 1521.4468 1521.4468 123000 -7865.7297 -7865.7297 -7942.3897 -7942.3897 296.68214 296.68214 23391.211 23391.211 590.8636 590.8636 Loop time of 19.4159 on 1 procs for 1000 steps with 2000 atoms Performance: 4.450 ns/day, 5.393 hours/ns, 51.504 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.17 | 19.17 | 19.17 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035624 | 0.035624 | 0.035624 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19732 | 0.19732 | 0.19732 | 0.0 | 1.02 Other | | 0.01249 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5657 ave 5657 max 5657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436574 ave 436574 max 436574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436574 Ave neighs/atom = 218.287 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.520444597558, Press = -0.0409316548116202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -7865.7297 -7865.7297 -7942.3897 -7942.3897 296.68214 296.68214 23391.211 23391.211 590.8636 590.8636 124000 -7872.2287 -7872.2287 -7949.3628 -7949.3628 298.51711 298.51711 23387.174 23387.174 114.71362 114.71362 Loop time of 19.3298 on 1 procs for 1000 steps with 2000 atoms Performance: 4.470 ns/day, 5.369 hours/ns, 51.734 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.974 | 18.974 | 18.974 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096375 | 0.096375 | 0.096375 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22709 | 0.22709 | 0.22709 | 0.0 | 1.17 Other | | 0.03273 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5632 ave 5632 max 5632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434854 ave 434854 max 434854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434854 Ave neighs/atom = 217.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.528098927064, Press = -0.155415456238732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -7872.2287 -7872.2287 -7949.3628 -7949.3628 298.51711 298.51711 23387.174 23387.174 114.71362 114.71362 125000 -7868.5766 -7868.5766 -7945.3152 -7945.3152 296.98622 296.98622 23402.556 23402.556 -726.69575 -726.69575 Loop time of 19.9098 on 1 procs for 1000 steps with 2000 atoms Performance: 4.340 ns/day, 5.531 hours/ns, 50.226 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.656 | 19.656 | 19.656 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054524 | 0.054524 | 0.054524 | 0.0 | 0.27 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16638 | 0.16638 | 0.16638 | 0.0 | 0.84 Other | | 0.0329 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5622 ave 5622 max 5622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435202 ave 435202 max 435202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435202 Ave neighs/atom = 217.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.540429185668, Press = -0.190438977111934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -7868.5766 -7868.5766 -7945.3152 -7945.3152 296.98622 296.98622 23402.556 23402.556 -726.69575 -726.69575 126000 -7872.8622 -7872.8622 -7945.6698 -7945.6698 281.77283 281.77283 23394.588 23394.588 -273.64212 -273.64212 Loop time of 20.226 on 1 procs for 1000 steps with 2000 atoms Performance: 4.272 ns/day, 5.618 hours/ns, 49.441 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.952 | 19.952 | 19.952 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074967 | 0.074967 | 0.074967 | 0.0 | 0.37 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.1868 | 0.1868 | 0.1868 | 0.0 | 0.92 Other | | 0.01263 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5577 ave 5577 max 5577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434660 ave 434660 max 434660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434660 Ave neighs/atom = 217.33 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.54557364413, Press = -0.134914110642668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -7872.8622 -7872.8622 -7945.6698 -7945.6698 281.77283 281.77283 23394.588 23394.588 -273.64212 -273.64212 127000 -7869.0853 -7869.0853 -7945.9487 -7945.9487 297.46925 297.46925 23398.35 23398.35 -235.70098 -235.70098 Loop time of 19.7348 on 1 procs for 1000 steps with 2000 atoms Performance: 4.378 ns/day, 5.482 hours/ns, 50.672 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.54 | 19.54 | 19.54 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054966 | 0.054966 | 0.054966 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12662 | 0.12662 | 0.12662 | 0.0 | 0.64 Other | | 0.01296 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435086 ave 435086 max 435086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435086 Ave neighs/atom = 217.543 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.549329681702, Press = -0.345570264582498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -7869.0853 -7869.0853 -7945.9487 -7945.9487 297.46925 297.46925 23398.35 23398.35 -235.70098 -235.70098 128000 -7868.7982 -7868.7982 -7946.2128 -7946.2128 299.60269 299.60269 23408.744 23408.744 -955.79488 -955.79488 Loop time of 20.1957 on 1 procs for 1000 steps with 2000 atoms Performance: 4.278 ns/day, 5.610 hours/ns, 49.515 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.899 | 19.899 | 19.899 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080255 | 0.080255 | 0.080255 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16345 | 0.16345 | 0.16345 | 0.0 | 0.81 Other | | 0.05308 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435028 ave 435028 max 435028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435028 Ave neighs/atom = 217.514 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.543530892305, Press = -0.8027701422657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -7868.7982 -7868.7982 -7946.2128 -7946.2128 299.60269 299.60269 23408.744 23408.744 -955.79488 -955.79488 129000 -7871.4357 -7871.4357 -7945.4163 -7945.4163 286.31268 286.31268 23418.821 23418.821 -1811.4878 -1811.4878 Loop time of 18.8938 on 1 procs for 1000 steps with 2000 atoms Performance: 4.573 ns/day, 5.248 hours/ns, 52.927 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.687 | 18.687 | 18.687 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055987 | 0.055987 | 0.055987 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.13766 | 0.13766 | 0.13766 | 0.0 | 0.73 Other | | 0.01295 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5638 ave 5638 max 5638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433852 ave 433852 max 433852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433852 Ave neighs/atom = 216.926 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.564005594704, Press = -0.581517268364683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -7871.4357 -7871.4357 -7945.4163 -7945.4163 286.31268 286.31268 23418.821 23418.821 -1811.4878 -1811.4878 130000 -7867.9192 -7867.9192 -7944.8414 -7944.8414 297.69698 297.69698 23412.258 23412.258 -1263.9475 -1263.9475 Loop time of 18.2355 on 1 procs for 1000 steps with 2000 atoms Performance: 4.738 ns/day, 5.065 hours/ns, 54.838 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.056 | 18.056 | 18.056 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035112 | 0.035112 | 0.035112 | 0.0 | 0.19 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.13194 | 0.13194 | 0.13194 | 0.0 | 0.72 Other | | 0.01287 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5662 ave 5662 max 5662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433532 ave 433532 max 433532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433532 Ave neighs/atom = 216.766 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.566445343165, Press = -0.283938413208689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -7867.9192 -7867.9192 -7944.8414 -7944.8414 297.69698 297.69698 23412.258 23412.258 -1263.9475 -1263.9475 131000 -7869.5112 -7869.5112 -7946.6178 -7946.6178 298.4105 298.4105 23417.315 23417.315 -1289.7295 -1289.7295 Loop time of 19.8435 on 1 procs for 1000 steps with 2000 atoms Performance: 4.354 ns/day, 5.512 hours/ns, 50.394 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.458 | 19.458 | 19.458 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11507 | 0.11507 | 0.11507 | 0.0 | 0.58 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.23764 | 0.23764 | 0.23764 | 0.0 | 1.20 Other | | 0.03283 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5626 ave 5626 max 5626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433828 ave 433828 max 433828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433828 Ave neighs/atom = 216.914 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.555924986656, Press = -0.106135317354605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -7869.5112 -7869.5112 -7946.6178 -7946.6178 298.4105 298.4105 23417.315 23417.315 -1289.7295 -1289.7295 132000 -7873.5849 -7873.5849 -7948.5705 -7948.5705 290.20193 290.20193 23424.526 23424.526 -2247.7036 -2247.7036 Loop time of 17.202 on 1 procs for 1000 steps with 2000 atoms Performance: 5.023 ns/day, 4.778 hours/ns, 58.133 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.957 | 16.957 | 16.957 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074744 | 0.074744 | 0.074744 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15708 | 0.15708 | 0.15708 | 0.0 | 0.91 Other | | 0.01289 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5616 ave 5616 max 5616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433206 ave 433206 max 433206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433206 Ave neighs/atom = 216.603 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.538627682511, Press = 0.0630860421817086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -7873.5849 -7873.5849 -7948.5705 -7948.5705 290.20193 290.20193 23424.526 23424.526 -2247.7036 -2247.7036 133000 -7868.8693 -7868.8693 -7943.9506 -7943.9506 290.57219 290.57219 23423.064 23423.064 -1799.6068 -1799.6068 Loop time of 16.9084 on 1 procs for 1000 steps with 2000 atoms Performance: 5.110 ns/day, 4.697 hours/ns, 59.142 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.745 | 16.745 | 16.745 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035399 | 0.035399 | 0.035399 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10736 | 0.10736 | 0.10736 | 0.0 | 0.63 Other | | 0.02065 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5637 ave 5637 max 5637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432944 ave 432944 max 432944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432944 Ave neighs/atom = 216.472 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.521336038116, Press = 0.0584766314380126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -7868.8693 -7868.8693 -7943.9506 -7943.9506 290.57219 290.57219 23423.064 23423.064 -1799.6068 -1799.6068 134000 -7873.648 -7873.648 -7948.5415 -7948.5415 289.84561 289.84561 23438.079 23438.079 -3290.0006 -3290.0006 Loop time of 16.2963 on 1 procs for 1000 steps with 2000 atoms Performance: 5.302 ns/day, 4.527 hours/ns, 61.364 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.099 | 16.099 | 16.099 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034898 | 0.034898 | 0.034898 | 0.0 | 0.21 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14925 | 0.14925 | 0.14925 | 0.0 | 0.92 Other | | 0.01284 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5646 ave 5646 max 5646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432980 ave 432980 max 432980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432980 Ave neighs/atom = 216.49 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.51270850368, Press = 0.17398579586762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -7873.648 -7873.648 -7948.5415 -7948.5415 289.84561 289.84561 23438.079 23438.079 -3290.0006 -3290.0006 135000 -7870.3987 -7870.3987 -7946.3709 -7946.3709 294.02023 294.02023 23437.756 23437.756 -2981.4956 -2981.4956 Loop time of 18.3741 on 1 procs for 1000 steps with 2000 atoms Performance: 4.702 ns/day, 5.104 hours/ns, 54.424 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.078 | 18.078 | 18.078 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034944 | 0.034944 | 0.034944 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24821 | 0.24821 | 0.24821 | 0.0 | 1.35 Other | | 0.01281 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5603 ave 5603 max 5603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432014 ave 432014 max 432014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432014 Ave neighs/atom = 216.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.495248174319, Press = 0.506939371863648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -7870.3987 -7870.3987 -7946.3709 -7946.3709 294.02023 294.02023 23437.756 23437.756 -2981.4956 -2981.4956 136000 -7873.9254 -7873.9254 -7947.3895 -7947.3895 284.31379 284.31379 23409.332 23409.332 -1160.5423 -1160.5423 Loop time of 17.3082 on 1 procs for 1000 steps with 2000 atoms Performance: 4.992 ns/day, 4.808 hours/ns, 57.776 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.102 | 17.102 | 17.102 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055493 | 0.055493 | 0.055493 | 0.0 | 0.32 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13746 | 0.13746 | 0.13746 | 0.0 | 0.79 Other | | 0.01305 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5613 ave 5613 max 5613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432032 ave 432032 max 432032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432032 Ave neighs/atom = 216.016 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.483220349631, Press = 0.356241556656891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -7873.9254 -7873.9254 -7947.3895 -7947.3895 284.31379 284.31379 23409.332 23409.332 -1160.5423 -1160.5423 137000 -7870.6222 -7870.6222 -7947.3457 -7947.3457 296.92802 296.92802 23392.224 23392.224 87.827339 87.827339 Loop time of 18.7378 on 1 procs for 1000 steps with 2000 atoms Performance: 4.611 ns/day, 5.205 hours/ns, 53.368 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.465 | 18.465 | 18.465 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074854 | 0.074854 | 0.074854 | 0.0 | 0.40 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14508 | 0.14508 | 0.14508 | 0.0 | 0.77 Other | | 0.05277 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5623 ave 5623 max 5623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434082 ave 434082 max 434082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434082 Ave neighs/atom = 217.041 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.460898126586, Press = 0.49137817001369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -7870.6222 -7870.6222 -7947.3457 -7947.3457 296.92802 296.92802 23392.224 23392.224 87.827339 87.827339 138000 -7871.1957 -7871.1957 -7945.6086 -7945.6086 287.98553 287.98553 23387.458 23387.458 390.64056 390.64056 Loop time of 16.9368 on 1 procs for 1000 steps with 2000 atoms Performance: 5.101 ns/day, 4.705 hours/ns, 59.043 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.741 | 16.741 | 16.741 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055168 | 0.055168 | 0.055168 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10811 | 0.10811 | 0.10811 | 0.0 | 0.64 Other | | 0.03276 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5609 ave 5609 max 5609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435198 ave 435198 max 435198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435198 Ave neighs/atom = 217.599 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.463182924242, Press = 0.370717600643689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -7871.1957 -7871.1957 -7945.6086 -7945.6086 287.98553 287.98553 23387.458 23387.458 390.64056 390.64056 139000 -7869.0937 -7869.0937 -7944.5277 -7944.5277 291.93745 291.93745 23382.141 23382.141 992.65993 992.65993 Loop time of 17.1865 on 1 procs for 1000 steps with 2000 atoms Performance: 5.027 ns/day, 4.774 hours/ns, 58.185 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.992 | 16.992 | 16.992 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034946 | 0.034946 | 0.034946 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1466 | 0.1466 | 0.1466 | 0.0 | 0.85 Other | | 0.01313 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5617 ave 5617 max 5617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435338 ave 435338 max 435338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435338 Ave neighs/atom = 217.669 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.454880105104, Press = 0.482214067071315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -7869.0937 -7869.0937 -7944.5277 -7944.5277 291.93745 291.93745 23382.141 23382.141 992.65993 992.65993 140000 -7872.1343 -7872.1343 -7949.0506 -7949.0506 297.67429 297.67429 23325.966 23325.966 4334.8866 4334.8866 Loop time of 15.5133 on 1 procs for 1000 steps with 2000 atoms Performance: 5.569 ns/day, 4.309 hours/ns, 64.461 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.359 | 15.359 | 15.359 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035869 | 0.035869 | 0.035869 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10511 | 0.10511 | 0.10511 | 0.0 | 0.68 Other | | 0.0131 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5665 ave 5665 max 5665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435368 ave 435368 max 435368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435368 Ave neighs/atom = 217.684 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.450302109644, Press = 0.722262663605459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -7872.1343 -7872.1343 -7949.0506 -7949.0506 297.67429 297.67429 23325.966 23325.966 4334.8866 4334.8866 141000 -7869.7999 -7869.7999 -7945.7608 -7945.7608 293.97635 293.97635 23353.588 23353.588 2861.4114 2861.4114 Loop time of 17.6013 on 1 procs for 1000 steps with 2000 atoms Performance: 4.909 ns/day, 4.889 hours/ns, 56.814 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.385 | 17.385 | 17.385 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034661 | 0.034661 | 0.034661 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16851 | 0.16851 | 0.16851 | 0.0 | 0.96 Other | | 0.01303 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5671 ave 5671 max 5671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 439536 ave 439536 max 439536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439536 Ave neighs/atom = 219.768 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.465949275466, Press = 0.258366545985706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -7869.7999 -7869.7999 -7945.7608 -7945.7608 293.97635 293.97635 23353.588 23353.588 2861.4114 2861.4114 142000 -7866.815 -7866.815 -7945.0654 -7945.0654 302.8372 302.8372 23382.593 23382.593 1135.2231 1135.2231 Loop time of 18.9685 on 1 procs for 1000 steps with 2000 atoms Performance: 4.555 ns/day, 5.269 hours/ns, 52.719 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.664 | 18.664 | 18.664 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054741 | 0.054741 | 0.054741 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23645 | 0.23645 | 0.23645 | 0.0 | 1.25 Other | | 0.01304 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5689 ave 5689 max 5689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437618 ave 437618 max 437618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437618 Ave neighs/atom = 218.809 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.473499516458, Press = 0.201484591925068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -7866.815 -7866.815 -7945.0654 -7945.0654 302.8372 302.8372 23382.593 23382.593 1135.2231 1135.2231 143000 -7872.3409 -7872.3409 -7947.2142 -7947.2142 289.76754 289.76754 23388.715 23388.715 327.4896 327.4896 Loop time of 19.4553 on 1 procs for 1000 steps with 2000 atoms Performance: 4.441 ns/day, 5.404 hours/ns, 51.400 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.271 | 19.271 | 19.271 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074741 | 0.074741 | 0.074741 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.097044 | 0.097044 | 0.097044 | 0.0 | 0.50 Other | | 0.01261 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5710 ave 5710 max 5710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435666 ave 435666 max 435666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435666 Ave neighs/atom = 217.833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.487574423486, Press = 0.00726974511369077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -7872.3409 -7872.3409 -7947.2142 -7947.2142 289.76754 289.76754 23388.715 23388.715 327.4896 327.4896 144000 -7872.3333 -7872.3333 -7946.7781 -7946.7781 288.10917 288.10917 23381.783 23381.783 746.0297 746.0297 Loop time of 18.0577 on 1 procs for 1000 steps with 2000 atoms Performance: 4.785 ns/day, 5.016 hours/ns, 55.378 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.844 | 17.844 | 17.844 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034716 | 0.034716 | 0.034716 | 0.0 | 0.19 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16599 | 0.16599 | 0.16599 | 0.0 | 0.92 Other | | 0.01252 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5630 ave 5630 max 5630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435210 ave 435210 max 435210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435210 Ave neighs/atom = 217.605 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.489193023396, Press = -0.390023279967476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -7872.3333 -7872.3333 -7946.7781 -7946.7781 288.10917 288.10917 23381.783 23381.783 746.0297 746.0297 145000 -7871.9142 -7871.9142 -7947.3504 -7947.3504 291.94598 291.94598 23401.618 23401.618 -436.72313 -436.72313 Loop time of 19.9983 on 1 procs for 1000 steps with 2000 atoms Performance: 4.320 ns/day, 5.555 hours/ns, 50.004 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.705 | 19.705 | 19.705 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074449 | 0.074449 | 0.074449 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18591 | 0.18591 | 0.18591 | 0.0 | 0.93 Other | | 0.03246 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5625 ave 5625 max 5625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435770 ave 435770 max 435770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435770 Ave neighs/atom = 217.885 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.468013894384, Press = -0.578478112438236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -7871.9142 -7871.9142 -7947.3504 -7947.3504 291.94598 291.94598 23401.618 23401.618 -436.72313 -436.72313 146000 -7871.8128 -7871.8128 -7946.779 -7946.779 290.12705 290.12705 23417.757 23417.757 -1549.3073 -1549.3073 Loop time of 22.1768 on 1 procs for 1000 steps with 2000 atoms Performance: 3.896 ns/day, 6.160 hours/ns, 45.092 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.924 | 21.924 | 21.924 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074638 | 0.074638 | 0.074638 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12601 | 0.12601 | 0.12601 | 0.0 | 0.57 Other | | 0.05254 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5613 ave 5613 max 5613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434232 ave 434232 max 434232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434232 Ave neighs/atom = 217.116 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.459171096399, Press = -0.332517315485666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -7871.8128 -7871.8128 -7946.779 -7946.779 290.12705 290.12705 23417.757 23417.757 -1549.3073 -1549.3073 147000 -7868.1337 -7868.1337 -7944.7028 -7944.7028 296.33013 296.33013 23412.652 23412.652 -880.17454 -880.17454 Loop time of 22.865 on 1 procs for 1000 steps with 2000 atoms Performance: 3.779 ns/day, 6.351 hours/ns, 43.735 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.571 | 22.571 | 22.571 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0954 | 0.0954 | 0.0954 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16559 | 0.16559 | 0.16559 | 0.0 | 0.72 Other | | 0.03341 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5617 ave 5617 max 5617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433222 ave 433222 max 433222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433222 Ave neighs/atom = 216.611 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.447955792591, Press = -0.194622685670582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -7868.1337 -7868.1337 -7944.7028 -7944.7028 296.33013 296.33013 23412.652 23412.652 -880.17454 -880.17454 148000 -7870.5773 -7870.5773 -7945.2933 -7945.2933 289.15859 289.15859 23403.459 23403.459 -609.33468 -609.33468 Loop time of 22.1924 on 1 procs for 1000 steps with 2000 atoms Performance: 3.893 ns/day, 6.165 hours/ns, 45.060 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.839 | 21.839 | 21.839 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07552 | 0.07552 | 0.07552 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24523 | 0.24523 | 0.24523 | 0.0 | 1.11 Other | | 0.03285 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5628 ave 5628 max 5628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433804 ave 433804 max 433804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433804 Ave neighs/atom = 216.902 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.448950360762, Press = 0.0598995550268929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -7870.5773 -7870.5773 -7945.2933 -7945.2933 289.15859 289.15859 23403.459 23403.459 -609.33468 -609.33468 149000 -7871.5481 -7871.5481 -7946.7315 -7946.7315 290.96759 290.96759 23369.98 23369.98 1721.5375 1721.5375 Loop time of 21.454 on 1 procs for 1000 steps with 2000 atoms Performance: 4.027 ns/day, 5.959 hours/ns, 46.611 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.202 | 21.202 | 21.202 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074797 | 0.074797 | 0.074797 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12503 | 0.12503 | 0.12503 | 0.0 | 0.58 Other | | 0.0526 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5638 ave 5638 max 5638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434130 ave 434130 max 434130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434130 Ave neighs/atom = 217.065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.465473219104, Press = 0.158972222662151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -7871.5481 -7871.5481 -7946.7315 -7946.7315 290.96759 290.96759 23369.98 23369.98 1721.5375 1721.5375 150000 -7868.3658 -7868.3658 -7945.8079 -7945.8079 299.70884 299.70884 23323.862 23323.862 5044.6459 5044.6459 Loop time of 22.6273 on 1 procs for 1000 steps with 2000 atoms Performance: 3.818 ns/day, 6.285 hours/ns, 44.194 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.384 | 22.384 | 22.384 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055254 | 0.055254 | 0.055254 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1554 | 0.1554 | 0.1554 | 0.0 | 0.69 Other | | 0.03265 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5667 ave 5667 max 5667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436886 ave 436886 max 436886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436886 Ave neighs/atom = 218.443 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.471354235112, Press = -0.100248433482627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -7868.3658 -7868.3658 -7945.8079 -7945.8079 299.70884 299.70884 23323.862 23323.862 5044.6459 5044.6459 151000 -7874.1471 -7874.1471 -7948.0696 -7948.0696 286.08791 286.08791 23370.249 23370.249 1468.1019 1468.1019 Loop time of 19.8491 on 1 procs for 1000 steps with 2000 atoms Performance: 4.353 ns/day, 5.514 hours/ns, 50.380 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.597 | 19.597 | 19.597 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055017 | 0.055017 | 0.055017 | 0.0 | 0.28 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18458 | 0.18458 | 0.18458 | 0.0 | 0.93 Other | | 0.01257 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5663 ave 5663 max 5663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 439718 ave 439718 max 439718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439718 Ave neighs/atom = 219.859 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.459619317004, Press = -0.202000298254252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -7874.1471 -7874.1471 -7948.0696 -7948.0696 286.08791 286.08791 23370.249 23370.249 1468.1019 1468.1019 152000 -7868.9402 -7868.9402 -7944.9403 -7944.9403 294.12833 294.12833 23395.599 23395.599 20.739775 20.739775 Loop time of 20.477 on 1 procs for 1000 steps with 2000 atoms Performance: 4.219 ns/day, 5.688 hours/ns, 48.835 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.223 | 20.223 | 20.223 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074545 | 0.074545 | 0.074545 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16704 | 0.16704 | 0.16704 | 0.0 | 0.82 Other | | 0.01283 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5613 ave 5613 max 5613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436830 ave 436830 max 436830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436830 Ave neighs/atom = 218.415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.448497124068, Press = -0.0608155935672809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -7868.9402 -7868.9402 -7944.9403 -7944.9403 294.12833 294.12833 23395.599 23395.599 20.739775 20.739775 153000 -7874.3448 -7874.3448 -7948.918 -7948.918 288.60585 288.60585 23397.402 23397.402 -639.62201 -639.62201 Loop time of 18.7305 on 1 procs for 1000 steps with 2000 atoms Performance: 4.613 ns/day, 5.203 hours/ns, 53.389 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.429 | 18.429 | 18.429 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094811 | 0.094811 | 0.094811 | 0.0 | 0.51 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19423 | 0.19423 | 0.19423 | 0.0 | 1.04 Other | | 0.01256 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5617 ave 5617 max 5617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435182 ave 435182 max 435182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435182 Ave neighs/atom = 217.591 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.437397341367, Press = -0.141955351051838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -7874.3448 -7874.3448 -7948.918 -7948.918 288.60585 288.60585 23397.402 23397.402 -639.62201 -639.62201 154000 -7870.2642 -7870.2642 -7945.3636 -7945.3636 290.64225 290.64225 23416.2 23416.2 -1395.9323 -1395.9323 Loop time of 15.9965 on 1 procs for 1000 steps with 2000 atoms Performance: 5.401 ns/day, 4.443 hours/ns, 62.514 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.764 | 15.764 | 15.764 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054793 | 0.054793 | 0.054793 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16502 | 0.16502 | 0.16502 | 0.0 | 1.03 Other | | 0.0126 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5644 ave 5644 max 5644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435022 ave 435022 max 435022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435022 Ave neighs/atom = 217.511 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.424483368443, Press = -0.257508544247868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -7870.2642 -7870.2642 -7945.3636 -7945.3636 290.64225 290.64225 23416.2 23416.2 -1395.9323 -1395.9323 155000 -7870.5564 -7870.5564 -7946.6401 -7946.6401 294.45156 294.45156 23449.534 23449.534 -3902.7552 -3902.7552 Loop time of 16.8867 on 1 procs for 1000 steps with 2000 atoms Performance: 5.116 ns/day, 4.691 hours/ns, 59.218 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.673 | 16.673 | 16.673 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055159 | 0.055159 | 0.055159 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14631 | 0.14631 | 0.14631 | 0.0 | 0.87 Other | | 0.0126 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5653 ave 5653 max 5653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433576 ave 433576 max 433576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433576 Ave neighs/atom = 216.788 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.422807527675, Press = -0.434223856415218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -7870.5564 -7870.5564 -7946.6401 -7946.6401 294.45156 294.45156 23449.534 23449.534 -3902.7552 -3902.7552 156000 -7867.6553 -7867.6553 -7944.3194 -7944.3194 296.69789 296.69789 23430.767 23430.767 -2471.8241 -2471.8241 Loop time of 13.1656 on 1 procs for 1000 steps with 2000 atoms Performance: 6.563 ns/day, 3.657 hours/ns, 75.955 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.971 | 12.971 | 12.971 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034559 | 0.034559 | 0.034559 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14764 | 0.14764 | 0.14764 | 0.0 | 1.12 Other | | 0.01284 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5606 ave 5606 max 5606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 431214 ave 431214 max 431214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431214 Ave neighs/atom = 215.607 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.435767429635, Press = 0.00227499349819409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -7867.6553 -7867.6553 -7944.3194 -7944.3194 296.69789 296.69789 23430.767 23430.767 -2471.8241 -2471.8241 157000 -7871.9847 -7871.9847 -7946.4797 -7946.4797 288.30346 288.30346 23401.22 23401.22 -843.08545 -843.08545 Loop time of 15.7718 on 1 procs for 1000 steps with 2000 atoms Performance: 5.478 ns/day, 4.381 hours/ns, 63.404 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.604 | 15.604 | 15.604 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035502 | 0.035502 | 0.035502 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.098948 | 0.098948 | 0.098948 | 0.0 | 0.63 Other | | 0.0331 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5624 ave 5624 max 5624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432674 ave 432674 max 432674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432674 Ave neighs/atom = 216.337 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.442645074438, Press = 0.0688735354238939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -7871.9847 -7871.9847 -7946.4797 -7946.4797 288.30346 288.30346 23401.22 23401.22 -843.08545 -843.08545 158000 -7869.3929 -7869.3929 -7945.9566 -7945.9566 296.30933 296.30933 23404.376 23404.376 -865.63039 -865.63039 Loop time of 15.5423 on 1 procs for 1000 steps with 2000 atoms Performance: 5.559 ns/day, 4.317 hours/ns, 64.340 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.386 | 15.386 | 15.386 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034903 | 0.034903 | 0.034903 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1082 | 0.1082 | 0.1082 | 0.0 | 0.70 Other | | 0.01332 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5581 ave 5581 max 5581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434646 ave 434646 max 434646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434646 Ave neighs/atom = 217.323 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.432384016635, Press = 0.243213594641664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -7869.3929 -7869.3929 -7945.9566 -7945.9566 296.30933 296.30933 23404.376 23404.376 -865.63039 -865.63039 159000 -7872.0106 -7872.0106 -7947.2564 -7947.2564 291.20891 291.20891 23422.727 23422.727 -2018.625 -2018.625 Loop time of 18.1432 on 1 procs for 1000 steps with 2000 atoms Performance: 4.762 ns/day, 5.040 hours/ns, 55.117 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.898 | 17.898 | 17.898 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035928 | 0.035928 | 0.035928 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18642 | 0.18642 | 0.18642 | 0.0 | 1.03 Other | | 0.0231 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5585 ave 5585 max 5585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434530 ave 434530 max 434530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434530 Ave neighs/atom = 217.265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.428325372039, Press = 0.125463243228744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -7872.0106 -7872.0106 -7947.2564 -7947.2564 291.20891 291.20891 23422.727 23422.727 -2018.625 -2018.625 160000 -7873.0313 -7873.0313 -7948.2261 -7948.2261 291.01165 291.01165 23422.054 23422.054 -2373.4317 -2373.4317 Loop time of 17.848 on 1 procs for 1000 steps with 2000 atoms Performance: 4.841 ns/day, 4.958 hours/ns, 56.029 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.63 | 17.63 | 17.63 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056609 | 0.056609 | 0.056609 | 0.0 | 0.32 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.1087 | 0.1087 | 0.1087 | 0.0 | 0.61 Other | | 0.05303 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5629 ave 5629 max 5629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432966 ave 432966 max 432966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432966 Ave neighs/atom = 216.483 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.434053217818, Press = 0.131810689926817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -7873.0313 -7873.0313 -7948.2261 -7948.2261 291.01165 291.01165 23422.054 23422.054 -2373.4317 -2373.4317 161000 -7873.0401 -7873.0401 -7947.2776 -7947.2776 287.30666 287.30666 23429.933 23429.933 -2581.2293 -2581.2293 Loop time of 18.8713 on 1 procs for 1000 steps with 2000 atoms Performance: 4.578 ns/day, 5.242 hours/ns, 52.991 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.612 | 18.612 | 18.612 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095125 | 0.095125 | 0.095125 | 0.0 | 0.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14693 | 0.14693 | 0.14693 | 0.0 | 0.78 Other | | 0.01688 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5656 ave 5656 max 5656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433048 ave 433048 max 433048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433048 Ave neighs/atom = 216.524 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.421436019761, Press = 0.0807835114187257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -7873.0401 -7873.0401 -7947.2776 -7947.2776 287.30666 287.30666 23429.933 23429.933 -2581.2293 -2581.2293 162000 -7870.4149 -7870.4149 -7947.9732 -7947.9732 300.15852 300.15852 23429.843 23429.843 -2602.758 -2602.758 Loop time of 19.2011 on 1 procs for 1000 steps with 2000 atoms Performance: 4.500 ns/day, 5.334 hours/ns, 52.080 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.885 | 18.885 | 18.885 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055301 | 0.055301 | 0.055301 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16817 | 0.16817 | 0.16817 | 0.0 | 0.88 Other | | 0.09274 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5629 ave 5629 max 5629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432656 ave 432656 max 432656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432656 Ave neighs/atom = 216.328 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.41188464817, Press = 0.301270504584612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -7870.4149 -7870.4149 -7947.9732 -7947.9732 300.15852 300.15852 23429.843 23429.843 -2602.758 -2602.758 163000 -7871.4327 -7871.4327 -7946.8231 -7946.8231 291.76873 291.76873 23411.093 23411.093 -1615.9895 -1615.9895 Loop time of 18.5284 on 1 procs for 1000 steps with 2000 atoms Performance: 4.663 ns/day, 5.147 hours/ns, 53.971 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.353 | 18.353 | 18.353 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055231 | 0.055231 | 0.055231 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10769 | 0.10769 | 0.10769 | 0.0 | 0.58 Other | | 0.01269 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5620 ave 5620 max 5620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432614 ave 432614 max 432614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432614 Ave neighs/atom = 216.307 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.408325927659, Press = 0.303122637668239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -7871.4327 -7871.4327 -7946.8231 -7946.8231 291.76873 291.76873 23411.093 23411.093 -1615.9895 -1615.9895 164000 -7875.0593 -7875.0593 -7947.8692 -7947.8692 281.78183 281.78183 23400.614 23400.614 -824.12267 -824.12267 Loop time of 19.8554 on 1 procs for 1000 steps with 2000 atoms Performance: 4.351 ns/day, 5.515 hours/ns, 50.364 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.56 | 19.56 | 19.56 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11559 | 0.11559 | 0.11559 | 0.0 | 0.58 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16703 | 0.16703 | 0.16703 | 0.0 | 0.84 Other | | 0.01293 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5592 ave 5592 max 5592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433962 ave 433962 max 433962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433962 Ave neighs/atom = 216.981 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.402983612653, Press = 0.241028694415906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -7875.0593 -7875.0593 -7947.8692 -7947.8692 281.78183 281.78183 23400.614 23400.614 -824.12267 -824.12267 165000 -7870.171 -7870.171 -7946.0386 -7946.0386 293.6155 293.6155 23416.94 23416.94 -1715.3904 -1715.3904 Loop time of 17.4547 on 1 procs for 1000 steps with 2000 atoms Performance: 4.950 ns/day, 4.849 hours/ns, 57.291 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.301 | 17.301 | 17.301 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035114 | 0.035114 | 0.035114 | 0.0 | 0.20 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10548 | 0.10548 | 0.10548 | 0.0 | 0.60 Other | | 0.01276 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5614 ave 5614 max 5614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434248 ave 434248 max 434248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434248 Ave neighs/atom = 217.124 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.387247741644, Press = 0.230080095347452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -7870.171 -7870.171 -7946.0386 -7946.0386 293.6155 293.6155 23416.94 23416.94 -1715.3904 -1715.3904 166000 -7874.3847 -7874.3847 -7947.8298 -7947.8298 284.24002 284.24002 23406.048 23406.048 -931.76036 -931.76036 Loop time of 16.9595 on 1 procs for 1000 steps with 2000 atoms Performance: 5.094 ns/day, 4.711 hours/ns, 58.964 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.725 | 16.725 | 16.725 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054993 | 0.054993 | 0.054993 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16669 | 0.16669 | 0.16669 | 0.0 | 0.98 Other | | 0.01299 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5583 ave 5583 max 5583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433422 ave 433422 max 433422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433422 Ave neighs/atom = 216.711 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.37372835308, Press = 0.271003693858231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -7874.3847 -7874.3847 -7947.8298 -7947.8298 284.24002 284.24002 23406.048 23406.048 -931.76036 -931.76036 167000 -7869.3384 -7869.3384 -7946.785 -7946.785 299.72654 299.72654 23391.542 23391.542 493.66603 493.66603 Loop time of 18.0617 on 1 procs for 1000 steps with 2000 atoms Performance: 4.784 ns/day, 5.017 hours/ns, 55.366 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.885 | 17.885 | 17.885 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035821 | 0.035821 | 0.035821 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10834 | 0.10834 | 0.10834 | 0.0 | 0.60 Other | | 0.03276 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5621 ave 5621 max 5621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434546 ave 434546 max 434546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434546 Ave neighs/atom = 217.273 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.36339263254, Press = 0.499671664600238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -7869.3384 -7869.3384 -7946.785 -7946.785 299.72654 299.72654 23391.542 23391.542 493.66603 493.66603 168000 -7871.0271 -7871.0271 -7946.5193 -7946.5193 292.16252 292.16252 23377.021 23377.021 1231.0233 1231.0233 Loop time of 19.3217 on 1 procs for 1000 steps with 2000 atoms Performance: 4.472 ns/day, 5.367 hours/ns, 51.755 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.985 | 18.985 | 18.985 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11602 | 0.11602 | 0.11602 | 0.0 | 0.60 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.2079 | 0.2079 | 0.2079 | 0.0 | 1.08 Other | | 0.01291 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5704 ave 5704 max 5704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435330 ave 435330 max 435330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435330 Ave neighs/atom = 217.665 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.355934320336, Press = 0.949864249595554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -7871.0271 -7871.0271 -7946.5193 -7946.5193 292.16252 292.16252 23377.021 23377.021 1231.0233 1231.0233 169000 -7873.129 -7873.129 -7945.0458 -7945.0458 278.32533 278.32533 23376.79 23376.79 999.10456 999.10456 Loop time of 19.3302 on 1 procs for 1000 steps with 2000 atoms Performance: 4.470 ns/day, 5.369 hours/ns, 51.733 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.051 | 19.051 | 19.051 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037082 | 0.037082 | 0.037082 | 0.0 | 0.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20868 | 0.20868 | 0.20868 | 0.0 | 1.08 Other | | 0.03302 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5657 ave 5657 max 5657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436324 ave 436324 max 436324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436324 Ave neighs/atom = 218.162 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.355500469971, Press = 0.545431666389791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -7873.129 -7873.129 -7945.0458 -7945.0458 278.32533 278.32533 23376.79 23376.79 999.10456 999.10456 170000 -7870.0621 -7870.0621 -7946.495 -7946.495 295.80331 295.80331 23364.085 23364.085 2577.0001 2577.0001 Loop time of 19.5472 on 1 procs for 1000 steps with 2000 atoms Performance: 4.420 ns/day, 5.430 hours/ns, 51.158 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.27 | 19.27 | 19.27 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075915 | 0.075915 | 0.075915 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16819 | 0.16819 | 0.16819 | 0.0 | 0.86 Other | | 0.03305 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5644 ave 5644 max 5644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436008 ave 436008 max 436008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436008 Ave neighs/atom = 218.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.355425599372, Press = 0.226422710228135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -7870.0621 -7870.0621 -7946.495 -7946.495 295.80331 295.80331 23364.085 23364.085 2577.0001 2577.0001 171000 -7873.6165 -7873.6165 -7947.921 -7947.921 287.56596 287.56596 23357.76 23357.76 2666.8245 2666.8245 Loop time of 16.8968 on 1 procs for 1000 steps with 2000 atoms Performance: 5.113 ns/day, 4.694 hours/ns, 59.183 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.7 | 16.7 | 16.7 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03558 | 0.03558 | 0.03558 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.10868 | 0.10868 | 0.10868 | 0.0 | 0.64 Other | | 0.05284 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5645 ave 5645 max 5645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437140 ave 437140 max 437140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437140 Ave neighs/atom = 218.57 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.34503764283, Press = 0.316710482218864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -7873.6165 -7873.6165 -7947.921 -7947.921 287.56596 287.56596 23357.76 23357.76 2666.8245 2666.8245 172000 -7869.8804 -7869.8804 -7945.6832 -7945.6832 293.36461 293.36461 23379.541 23379.541 1320.4443 1320.4443 Loop time of 18.2848 on 1 procs for 1000 steps with 2000 atoms Performance: 4.725 ns/day, 5.079 hours/ns, 54.690 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.068 | 18.068 | 18.068 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055812 | 0.055812 | 0.055812 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12844 | 0.12844 | 0.12844 | 0.0 | 0.70 Other | | 0.03296 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5616 ave 5616 max 5616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437906 ave 437906 max 437906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437906 Ave neighs/atom = 218.953 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.337946347217, Press = 0.241274028173936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -7869.8804 -7869.8804 -7945.6832 -7945.6832 293.36461 293.36461 23379.541 23379.541 1320.4443 1320.4443 173000 -7873.2109 -7873.2109 -7947.4191 -7947.4191 287.19351 287.19351 23382.938 23382.938 474.82844 474.82844 Loop time of 21.9402 on 1 procs for 1000 steps with 2000 atoms Performance: 3.938 ns/day, 6.095 hours/ns, 45.578 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.632 | 21.632 | 21.632 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076085 | 0.076085 | 0.076085 | 0.0 | 0.35 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.2191 | 0.2191 | 0.2191 | 0.0 | 1.00 Other | | 0.01321 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5638 ave 5638 max 5638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435914 ave 435914 max 435914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435914 Ave neighs/atom = 217.957 Neighbor list builds = 0 Dangerous builds = 0 if "${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" 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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 23393.6765934493 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0