# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.524220451712608*${_u_distance} variable latticeconst_converted equal 3.524220451712608*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52422045171261 Lattice spacing in x,y,z = 3.52422 3.52422 3.52422 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2422 35.2422 35.2422) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000324965 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_AcklandTichyVitek_1987v2_Ni__MO_769632475533_000 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43771.275426841 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43771.275426841/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43771.275426841/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43771.275426841/(1*1*${_u_distance}) variable V0_metal equal 43771.275426841/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43771.275426841*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43771.275426841 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17674.119 -17674.119 -17835.99 -17835.99 313.15 313.15 43771.275 43771.275 3949.9291 3949.9291 1000 -17502.649 -17502.649 -17665.724 -17665.724 315.47972 315.47972 44585.009 44585.009 865.72634 865.72634 Loop time of 14.0908 on 1 procs for 1000 steps with 4000 atoms Performance: 6.132 ns/day, 3.914 hours/ns, 70.969 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.618 | 13.618 | 13.618 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078374 | 0.078374 | 0.078374 | 0.0 | 0.56 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.35535 | 0.35535 | 0.35535 | 0.0 | 2.52 Other | | 0.03936 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17502.649 -17502.649 -17665.724 -17665.724 315.47972 315.47972 44585.009 44585.009 865.72634 865.72634 2000 -17513.897 -17513.897 -17676.287 -17676.287 314.15478 314.15478 44566.527 44566.527 -459.14223 -459.14223 Loop time of 14.1502 on 1 procs for 1000 steps with 4000 atoms Performance: 6.106 ns/day, 3.931 hours/ns, 70.671 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.72 | 13.72 | 13.72 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078609 | 0.078609 | 0.078609 | 0.0 | 0.56 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.31219 | 0.31219 | 0.31219 | 0.0 | 2.21 Other | | 0.03966 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343470 ave 343470 max 343470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343470 Ave neighs/atom = 85.8675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17513.897 -17513.897 -17676.287 -17676.287 314.15478 314.15478 44566.527 44566.527 -459.14223 -459.14223 3000 -17511.759 -17511.759 -17671.025 -17671.025 308.11134 308.11134 44588.334 44588.334 -354.65091 -354.65091 Loop time of 14.8164 on 1 procs for 1000 steps with 4000 atoms Performance: 5.831 ns/day, 4.116 hours/ns, 67.493 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.202 | 14.202 | 14.202 | 0.0 | 95.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05811 | 0.05811 | 0.05811 | 0.0 | 0.39 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.47645 | 0.47645 | 0.47645 | 0.0 | 3.22 Other | | 0.07995 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343612 ave 343612 max 343612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343612 Ave neighs/atom = 85.903 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17511.759 -17511.759 -17671.025 -17671.025 308.11134 308.11134 44588.334 44588.334 -354.65091 -354.65091 4000 -17509.415 -17509.415 -17674.049 -17674.049 318.49719 318.49719 44559.108 44559.108 478.15022 478.15022 Loop time of 14.6256 on 1 procs for 1000 steps with 4000 atoms Performance: 5.907 ns/day, 4.063 hours/ns, 68.373 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.112 | 14.112 | 14.112 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068391 | 0.068391 | 0.068391 | 0.0 | 0.47 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.38527 | 0.38527 | 0.38527 | 0.0 | 2.63 Other | | 0.05976 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343460 ave 343460 max 343460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343460 Ave neighs/atom = 85.865 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17509.415 -17509.415 -17674.049 -17674.049 318.49719 318.49719 44559.108 44559.108 478.15022 478.15022 5000 -17514.479 -17514.479 -17672.35 -17672.35 305.41204 305.41204 44532.436 44532.436 1992.3118 1992.3118 Loop time of 14.6076 on 1 procs for 1000 steps with 4000 atoms Performance: 5.915 ns/day, 4.058 hours/ns, 68.457 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.032 | 14.032 | 14.032 | 0.0 | 96.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20829 | 0.20829 | 0.20829 | 0.0 | 1.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32763 | 0.32763 | 0.32763 | 0.0 | 2.24 Other | | 0.03949 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343534 ave 343534 max 343534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343534 Ave neighs/atom = 85.8835 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.51609949732, Press = 838.090370085027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17514.479 -17514.479 -17672.35 -17672.35 305.41204 305.41204 44532.436 44532.436 1992.3118 1992.3118 6000 -17508.269 -17508.269 -17670.974 -17670.974 314.76445 314.76445 44613.51 44613.51 -1539.8155 -1539.8155 Loop time of 14.6162 on 1 procs for 1000 steps with 4000 atoms Performance: 5.911 ns/day, 4.060 hours/ns, 68.417 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.228 | 14.228 | 14.228 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048428 | 0.048428 | 0.048428 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27992 | 0.27992 | 0.27992 | 0.0 | 1.92 Other | | 0.05949 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343534 ave 343534 max 343534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343534 Ave neighs/atom = 85.8835 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.694341913439, Press = 13.7080778779226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17508.269 -17508.269 -17670.974 -17670.974 314.76445 314.76445 44613.51 44613.51 -1539.8155 -1539.8155 7000 -17515.179 -17515.179 -17675.272 -17675.272 309.71136 309.71136 44557.916 44557.916 323.62633 323.62633 Loop time of 13.262 on 1 procs for 1000 steps with 4000 atoms Performance: 6.515 ns/day, 3.684 hours/ns, 75.404 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.817 | 12.817 | 12.817 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088242 | 0.088242 | 0.088242 | 0.0 | 0.67 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33725 | 0.33725 | 0.33725 | 0.0 | 2.54 Other | | 0.01948 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343452 ave 343452 max 343452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343452 Ave neighs/atom = 85.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.977102662051, Press = 14.1505186094613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17515.179 -17515.179 -17675.272 -17675.272 309.71136 309.71136 44557.916 44557.916 323.62633 323.62633 8000 -17511.206 -17511.206 -17673.48 -17673.48 313.93071 313.93071 44552.866 44552.866 1031.7937 1031.7937 Loop time of 14.6448 on 1 procs for 1000 steps with 4000 atoms Performance: 5.900 ns/day, 4.068 hours/ns, 68.284 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.161 | 14.161 | 14.161 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038764 | 0.038764 | 0.038764 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42512 | 0.42512 | 0.42512 | 0.0 | 2.90 Other | | 0.01982 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343564 ave 343564 max 343564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343564 Ave neighs/atom = 85.891 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.92831895686, Press = 0.640299857106232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17511.206 -17511.206 -17673.48 -17673.48 313.93071 313.93071 44552.866 44552.866 1031.7937 1031.7937 9000 -17507.497 -17507.497 -17669.851 -17669.851 314.08415 314.08415 44554.579 44554.579 1546.2871 1546.2871 Loop time of 14.5134 on 1 procs for 1000 steps with 4000 atoms Performance: 5.953 ns/day, 4.031 hours/ns, 68.902 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.981 | 13.981 | 13.981 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098334 | 0.098334 | 0.098334 | 0.0 | 0.68 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3738 | 0.3738 | 0.3738 | 0.0 | 2.58 Other | | 0.05987 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343552 ave 343552 max 343552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343552 Ave neighs/atom = 85.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.214030944764, Press = 19.5067187644699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17507.497 -17507.497 -17669.851 -17669.851 314.08415 314.08415 44554.579 44554.579 1546.2871 1546.2871 10000 -17514.124 -17514.124 -17674.679 -17674.679 310.60454 310.60454 44604.464 44604.464 -1894.0497 -1894.0497 Loop time of 15.3947 on 1 procs for 1000 steps with 4000 atoms Performance: 5.612 ns/day, 4.276 hours/ns, 64.957 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.694 | 14.694 | 14.694 | 0.0 | 95.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058534 | 0.058534 | 0.058534 | 0.0 | 0.38 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.6024 | 0.6024 | 0.6024 | 0.0 | 3.91 Other | | 0.03963 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343504 ave 343504 max 343504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343504 Ave neighs/atom = 85.876 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.497463086777, Press = -0.379892803882277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17514.124 -17514.124 -17674.679 -17674.679 310.60454 310.60454 44604.464 44604.464 -1894.0497 -1894.0497 11000 -17509.796 -17509.796 -17674.526 -17674.526 318.68105 318.68105 44547.201 44547.201 1094.0211 1094.0211 Loop time of 15.1897 on 1 procs for 1000 steps with 4000 atoms Performance: 5.688 ns/day, 4.219 hours/ns, 65.834 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.659 | 14.659 | 14.659 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079043 | 0.079043 | 0.079043 | 0.0 | 0.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41209 | 0.41209 | 0.41209 | 0.0 | 2.71 Other | | 0.03965 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343558 ave 343558 max 343558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343558 Ave neighs/atom = 85.8895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.22359706504, Press = -0.345284452412581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17509.796 -17509.796 -17674.526 -17674.526 318.68105 318.68105 44547.201 44547.201 1094.0211 1094.0211 12000 -17515.735 -17515.735 -17673.592 -17673.592 305.38504 305.38504 44529.345 44529.345 1947.2285 1947.2285 Loop time of 14.7524 on 1 procs for 1000 steps with 4000 atoms Performance: 5.857 ns/day, 4.098 hours/ns, 67.785 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.353 | 14.353 | 14.353 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1188 | 0.1188 | 0.1188 | 0.0 | 0.81 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24134 | 0.24134 | 0.24134 | 0.0 | 1.64 Other | | 0.03962 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343538 ave 343538 max 343538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343538 Ave neighs/atom = 85.8845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.932974140613, Press = 10.4296122328221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17515.735 -17515.735 -17673.592 -17673.592 305.38504 305.38504 44529.345 44529.345 1947.2285 1947.2285 13000 -17514.362 -17514.362 -17675.799 -17675.799 312.31018 312.31018 44617.262 44617.262 -2584.9865 -2584.9865 Loop time of 13.5697 on 1 procs for 1000 steps with 4000 atoms Performance: 6.367 ns/day, 3.769 hours/ns, 73.694 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.145 | 13.145 | 13.145 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037832 | 0.037832 | 0.037832 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34513 | 0.34513 | 0.34513 | 0.0 | 2.54 Other | | 0.04127 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343528 ave 343528 max 343528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343528 Ave neighs/atom = 85.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.91624683211, Press = 6.91999328025223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17514.362 -17514.362 -17675.799 -17675.799 312.31018 312.31018 44617.262 44617.262 -2584.9865 -2584.9865 14000 -17512.122 -17512.122 -17676.28 -17676.28 317.57604 317.57604 44570.486 44570.486 -264.15324 -264.15324 Loop time of 14.7246 on 1 procs for 1000 steps with 4000 atoms Performance: 5.868 ns/day, 4.090 hours/ns, 67.914 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.183 | 14.183 | 14.183 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0881 | 0.0881 | 0.0881 | 0.0 | 0.60 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41372 | 0.41372 | 0.41372 | 0.0 | 2.81 Other | | 0.03971 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343498 ave 343498 max 343498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343498 Ave neighs/atom = 85.8745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.062456404151, Press = -2.6344711511901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17512.122 -17512.122 -17676.28 -17676.28 317.57604 317.57604 44570.486 44570.486 -264.15324 -264.15324 15000 -17515.816 -17515.816 -17676.494 -17676.494 310.84088 310.84088 44536.706 44536.706 1053.8447 1053.8447 Loop time of 15.2223 on 1 procs for 1000 steps with 4000 atoms Performance: 5.676 ns/day, 4.228 hours/ns, 65.693 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.64 | 14.64 | 14.64 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059005 | 0.059005 | 0.059005 | 0.0 | 0.39 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.50343 | 0.50343 | 0.50343 | 0.0 | 3.31 Other | | 0.02015 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343552 ave 343552 max 343552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343552 Ave neighs/atom = 85.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.135681756628, Press = 4.77851948584678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17515.816 -17515.816 -17676.494 -17676.494 310.84088 310.84088 44536.706 44536.706 1053.8447 1053.8447 16000 -17510.04 -17510.04 -17673.781 -17673.781 316.76767 316.76767 44595.627 44595.627 -1076.4281 -1076.4281 Loop time of 13.7378 on 1 procs for 1000 steps with 4000 atoms Performance: 6.289 ns/day, 3.816 hours/ns, 72.792 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.293 | 13.293 | 13.293 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093094 | 0.093094 | 0.093094 | 0.0 | 0.68 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33219 | 0.33219 | 0.33219 | 0.0 | 2.42 Other | | 0.01958 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343560 ave 343560 max 343560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343560 Ave neighs/atom = 85.89 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.991754183142, Press = 3.08753965123754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17510.04 -17510.04 -17673.781 -17673.781 316.76767 316.76767 44595.627 44595.627 -1076.4281 -1076.4281 17000 -17517.436 -17517.436 -17676.212 -17676.212 307.16258 307.16258 44575.548 44575.548 -751.0785 -751.0785 Loop time of 13.7986 on 1 procs for 1000 steps with 4000 atoms Performance: 6.261 ns/day, 3.833 hours/ns, 72.471 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.327 | 13.327 | 13.327 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13157 | 0.13157 | 0.13157 | 0.0 | 0.95 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30024 | 0.30024 | 0.30024 | 0.0 | 2.18 Other | | 0.03966 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343488 ave 343488 max 343488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343488 Ave neighs/atom = 85.872 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.879512940965, Press = 1.65830059089226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17517.436 -17517.436 -17676.212 -17676.212 307.16258 307.16258 44575.548 44575.548 -751.0785 -751.0785 18000 -17509.068 -17509.068 -17673.842 -17673.842 318.76516 318.76516 44540.267 44540.267 1619.8712 1619.8712 Loop time of 14.1609 on 1 procs for 1000 steps with 4000 atoms Performance: 6.101 ns/day, 3.934 hours/ns, 70.617 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.772 | 13.772 | 13.772 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037649 | 0.037649 | 0.037649 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27137 | 0.27137 | 0.27137 | 0.0 | 1.92 Other | | 0.07969 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343486 ave 343486 max 343486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343486 Ave neighs/atom = 85.8715 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.839835040163, Press = 0.122318087931122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17509.068 -17509.068 -17673.842 -17673.842 318.76516 318.76516 44540.267 44540.267 1619.8712 1619.8712 19000 -17516.465 -17516.465 -17673.96 -17673.96 304.68551 304.68551 44549.781 44549.781 887.93738 887.93738 Loop time of 13.2003 on 1 procs for 1000 steps with 4000 atoms Performance: 6.545 ns/day, 3.667 hours/ns, 75.756 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.76 | 12.76 | 12.76 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13842 | 0.13842 | 0.13842 | 0.0 | 1.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26178 | 0.26178 | 0.26178 | 0.0 | 1.98 Other | | 0.03972 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343526 ave 343526 max 343526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343526 Ave neighs/atom = 85.8815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.827421474739, Press = 6.50483800759664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17516.465 -17516.465 -17673.96 -17673.96 304.68551 304.68551 44549.781 44549.781 887.93738 887.93738 20000 -17510.18 -17510.18 -17672.551 -17672.551 314.11706 314.11706 44625.588 44625.588 -2343.0484 -2343.0484 Loop time of 12.696 on 1 procs for 1000 steps with 4000 atoms Performance: 6.805 ns/day, 3.527 hours/ns, 78.765 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.237 | 12.237 | 12.237 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078177 | 0.078177 | 0.078177 | 0.0 | 0.62 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36107 | 0.36107 | 0.36107 | 0.0 | 2.84 Other | | 0.01952 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343536 ave 343536 max 343536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343536 Ave neighs/atom = 85.884 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.763762247893, Press = 0.714137663261933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17510.18 -17510.18 -17672.551 -17672.551 314.11706 314.11706 44625.588 44625.588 -2343.0484 -2343.0484 21000 -17518.071 -17518.071 -17676.492 -17676.492 306.4751 306.4751 44541.207 44541.207 874.29101 874.29101 Loop time of 12.643 on 1 procs for 1000 steps with 4000 atoms Performance: 6.834 ns/day, 3.512 hours/ns, 79.095 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.184 | 12.184 | 12.184 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11839 | 0.11839 | 0.11839 | 0.0 | 0.94 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32058 | 0.32058 | 0.32058 | 0.0 | 2.54 Other | | 0.01974 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343492 ave 343492 max 343492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343492 Ave neighs/atom = 85.873 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.733282843443, Press = -0.756122360597856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17518.071 -17518.071 -17676.492 -17676.492 306.4751 306.4751 44541.207 44541.207 874.29101 874.29101 22000 -17509.764 -17509.764 -17672.205 -17672.205 314.25416 314.25416 44564.035 44564.035 688.20206 688.20206 Loop time of 12.7068 on 1 procs for 1000 steps with 4000 atoms Performance: 6.800 ns/day, 3.530 hours/ns, 78.698 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.168 | 12.168 | 12.168 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057709 | 0.057709 | 0.057709 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44127 | 0.44127 | 0.44127 | 0.0 | 3.47 Other | | 0.03955 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343586 ave 343586 max 343586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343586 Ave neighs/atom = 85.8965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.674731890739, Press = 2.88023344055684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17509.764 -17509.764 -17672.205 -17672.205 314.25416 314.25416 44564.035 44564.035 688.20206 688.20206 23000 -17515.516 -17515.516 -17673.061 -17673.061 304.78195 304.78195 44578.165 44578.165 -323.43827 -323.43827 Loop time of 12.6046 on 1 procs for 1000 steps with 4000 atoms Performance: 6.855 ns/day, 3.501 hours/ns, 79.336 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.318 | 12.318 | 12.318 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057822 | 0.057822 | 0.057822 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20928 | 0.20928 | 0.20928 | 0.0 | 1.66 Other | | 0.01936 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343502 ave 343502 max 343502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343502 Ave neighs/atom = 85.8755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.624930917203, Press = 2.71956373071328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17515.516 -17515.516 -17673.061 -17673.061 304.78195 304.78195 44578.165 44578.165 -323.43827 -323.43827 24000 -17511.294 -17511.294 -17673.211 -17673.211 313.23901 313.23901 44582.882 44582.882 -546.16958 -546.16958 Loop time of 12.6109 on 1 procs for 1000 steps with 4000 atoms Performance: 6.851 ns/day, 3.503 hours/ns, 79.296 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.273 | 12.273 | 12.273 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057714 | 0.057714 | 0.057714 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24031 | 0.24031 | 0.24031 | 0.0 | 1.91 Other | | 0.03951 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343548 ave 343548 max 343548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343548 Ave neighs/atom = 85.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.633312772176, Press = -1.22422471797462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17511.294 -17511.294 -17673.211 -17673.211 313.23901 313.23901 44582.882 44582.882 -546.16958 -546.16958 25000 -17515.575 -17515.575 -17675.3 -17675.3 308.9985 308.9985 44524.871 44524.871 1855.4628 1855.4628 Loop time of 12.7705 on 1 procs for 1000 steps with 4000 atoms Performance: 6.766 ns/day, 3.547 hours/ns, 78.306 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.35 | 12.35 | 12.35 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05832 | 0.05832 | 0.05832 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28169 | 0.28169 | 0.28169 | 0.0 | 2.21 Other | | 0.07992 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343490 ave 343490 max 343490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343490 Ave neighs/atom = 85.8725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.56962213654, Press = 3.61595619331244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17515.575 -17515.575 -17675.3 -17675.3 308.9985 308.9985 44524.871 44524.871 1855.4628 1855.4628 26000 -17506.992 -17506.992 -17669.2 -17669.2 313.80294 313.80294 44625.931 44625.931 -1762.5039 -1762.5039 Loop time of 12.61 on 1 procs for 1000 steps with 4000 atoms Performance: 6.852 ns/day, 3.503 hours/ns, 79.302 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.232 | 12.232 | 12.232 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097749 | 0.097749 | 0.097749 | 0.0 | 0.78 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.26079 | 0.26079 | 0.26079 | 0.0 | 2.07 Other | | 0.01936 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343568 ave 343568 max 343568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343568 Ave neighs/atom = 85.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.614789662144, Press = -0.19115471705483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17506.992 -17506.992 -17669.2 -17669.2 313.80294 313.80294 44625.931 44625.931 -1762.5039 -1762.5039 27000 -17513.065 -17513.065 -17672.692 -17672.692 308.80984 308.80984 44555.956 44555.956 831.07162 831.07162 Loop time of 12.4843 on 1 procs for 1000 steps with 4000 atoms Performance: 6.921 ns/day, 3.468 hours/ns, 80.101 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.978 | 11.978 | 11.978 | 0.0 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10773 | 0.10773 | 0.10773 | 0.0 | 0.86 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33925 | 0.33925 | 0.33925 | 0.0 | 2.72 Other | | 0.05949 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343454 ave 343454 max 343454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343454 Ave neighs/atom = 85.8635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.664145206405, Press = 1.30217908676844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17513.065 -17513.065 -17672.692 -17672.692 308.80984 308.80984 44555.956 44555.956 831.07162 831.07162 28000 -17506.205 -17506.205 -17669.602 -17669.602 316.10191 316.10191 44589.896 44589.896 -100.09708 -100.09708 Loop time of 12.6635 on 1 procs for 1000 steps with 4000 atoms Performance: 6.823 ns/day, 3.518 hours/ns, 78.967 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.256 | 12.256 | 12.256 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057779 | 0.057779 | 0.057779 | 0.0 | 0.46 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.31074 | 0.31074 | 0.31074 | 0.0 | 2.45 Other | | 0.03932 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343540 ave 343540 max 343540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343540 Ave neighs/atom = 85.885 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.793743436129, Press = 0.661867688793311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17506.205 -17506.205 -17669.602 -17669.602 316.10191 316.10191 44589.896 44589.896 -100.09708 -100.09708 29000 -17512.045 -17512.045 -17673.801 -17673.801 312.92779 312.92779 44557.587 44557.587 741.21388 741.21388 Loop time of 12.057 on 1 procs for 1000 steps with 4000 atoms Performance: 7.166 ns/day, 3.349 hours/ns, 82.939 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.638 | 11.638 | 11.638 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057833 | 0.057833 | 0.057833 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32145 | 0.32145 | 0.32145 | 0.0 | 2.67 Other | | 0.03961 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343454 ave 343454 max 343454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343454 Ave neighs/atom = 85.8635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.828173561224, Press = 1.36871191190612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17512.045 -17512.045 -17673.801 -17673.801 312.92779 312.92779 44557.587 44557.587 741.21388 741.21388 30000 -17506.338 -17506.338 -17670.529 -17670.529 317.63875 317.63875 44604.008 44604.008 -945.78699 -945.78699 Loop time of 12.2291 on 1 procs for 1000 steps with 4000 atoms Performance: 7.065 ns/day, 3.397 hours/ns, 81.772 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.857 | 11.857 | 11.857 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077677 | 0.077677 | 0.077677 | 0.0 | 0.64 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.27493 | 0.27493 | 0.27493 | 0.0 | 2.25 Other | | 0.01928 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343530 ave 343530 max 343530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343530 Ave neighs/atom = 85.8825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.92432693602, Press = 3.42206442479269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17506.338 -17506.338 -17670.529 -17670.529 317.63875 317.63875 44604.008 44604.008 -945.78699 -945.78699 31000 -17513.562 -17513.562 -17676.36 -17676.36 314.94553 314.94553 44598.277 44598.277 -1766.5106 -1766.5106 Loop time of 12.0163 on 1 procs for 1000 steps with 4000 atoms Performance: 7.190 ns/day, 3.338 hours/ns, 83.220 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.648 | 11.648 | 11.648 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037939 | 0.037939 | 0.037939 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29107 | 0.29107 | 0.29107 | 0.0 | 2.42 Other | | 0.03954 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343450 ave 343450 max 343450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343450 Ave neighs/atom = 85.8625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.974653278937, Press = -0.785981651077572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17513.562 -17513.562 -17676.36 -17676.36 314.94553 314.94553 44598.277 44598.277 -1766.5106 -1766.5106 32000 -17508.861 -17508.861 -17670.563 -17670.563 312.82408 312.82408 44575.427 44575.427 426.47945 426.47945 Loop time of 12.6366 on 1 procs for 1000 steps with 4000 atoms Performance: 6.837 ns/day, 3.510 hours/ns, 79.135 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.179 | 12.179 | 12.179 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077782 | 0.077782 | 0.077782 | 0.0 | 0.62 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36063 | 0.36063 | 0.36063 | 0.0 | 2.85 Other | | 0.01953 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343548 ave 343548 max 343548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343548 Ave neighs/atom = 85.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.995700996395, Press = -0.231228725147647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17508.861 -17508.861 -17670.563 -17670.563 312.82408 312.82408 44575.427 44575.427 426.47945 426.47945 33000 -17513.846 -17513.846 -17676.441 -17676.441 314.55199 314.55199 44545.929 44545.929 607.82812 607.82812 Loop time of 10.3297 on 1 procs for 1000 steps with 4000 atoms Performance: 8.364 ns/day, 2.869 hours/ns, 96.808 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.053 | 10.053 | 10.053 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057274 | 0.057274 | 0.057274 | 0.0 | 0.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17972 | 0.17972 | 0.17972 | 0.0 | 1.74 Other | | 0.03938 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343496 ave 343496 max 343496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343496 Ave neighs/atom = 85.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.04885312675, Press = 1.99755866037208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17513.846 -17513.846 -17676.441 -17676.441 314.55199 314.55199 44545.929 44545.929 607.82812 607.82812 34000 -17505.213 -17505.213 -17668.66 -17668.66 316.20076 316.20076 44642.335 44642.335 -2421.1258 -2421.1258 Loop time of 12.4034 on 1 procs for 1000 steps with 4000 atoms Performance: 6.966 ns/day, 3.445 hours/ns, 80.623 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.964 | 11.964 | 11.964 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078297 | 0.078297 | 0.078297 | 0.0 | 0.63 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30122 | 0.30122 | 0.30122 | 0.0 | 2.43 Other | | 0.05977 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343566 ave 343566 max 343566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343566 Ave neighs/atom = 85.8915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.097106736296, Press = 1.00709689053698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17505.213 -17505.213 -17668.66 -17668.66 316.20076 316.20076 44642.335 44642.335 -2421.1258 -2421.1258 35000 -17512.096 -17512.096 -17676.328 -17676.328 317.718 317.718 44564.759 44564.759 -95.938637 -95.938637 Loop time of 12.7135 on 1 procs for 1000 steps with 4000 atoms Performance: 6.796 ns/day, 3.532 hours/ns, 78.657 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.269 | 12.269 | 12.269 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077838 | 0.077838 | 0.077838 | 0.0 | 0.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34683 | 0.34683 | 0.34683 | 0.0 | 2.73 Other | | 0.01959 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343462 ave 343462 max 343462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343462 Ave neighs/atom = 85.8655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.139393046498, Press = -0.366319872625842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17512.096 -17512.096 -17676.328 -17676.328 317.718 317.718 44564.759 44564.759 -95.938637 -95.938637 36000 -17510.804 -17510.804 -17674.574 -17674.574 316.82442 316.82442 44572.601 44572.601 -202.66501 -202.66501 Loop time of 12.6541 on 1 procs for 1000 steps with 4000 atoms Performance: 6.828 ns/day, 3.515 hours/ns, 79.026 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.316 | 12.316 | 12.316 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077744 | 0.077744 | 0.077744 | 0.0 | 0.61 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.22064 | 0.22064 | 0.22064 | 0.0 | 1.74 Other | | 0.03955 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343548 ave 343548 max 343548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343548 Ave neighs/atom = 85.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.165268067295, Press = 0.91435307872663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17510.804 -17510.804 -17674.574 -17674.574 316.82442 316.82442 44572.601 44572.601 -202.66501 -202.66501 37000 -17510.42 -17510.42 -17672.598 -17672.598 313.74373 313.74373 44572.085 44572.085 214.85336 214.85336 Loop time of 10.3086 on 1 procs for 1000 steps with 4000 atoms Performance: 8.381 ns/day, 2.864 hours/ns, 97.006 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9249 | 9.9249 | 9.9249 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06775 | 0.06775 | 0.06775 | 0.0 | 0.66 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29657 | 0.29657 | 0.29657 | 0.0 | 2.88 Other | | 0.01941 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343542 ave 343542 max 343542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343542 Ave neighs/atom = 85.8855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.158909403255, Press = 1.26788196370686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17510.42 -17510.42 -17672.598 -17672.598 313.74373 313.74373 44572.085 44572.085 214.85336 214.85336 38000 -17517.864 -17517.864 -17677.475 -17677.475 308.77767 308.77767 44584.15 44584.15 -1361.7595 -1361.7595 Loop time of 11.9222 on 1 procs for 1000 steps with 4000 atoms Performance: 7.247 ns/day, 3.312 hours/ns, 83.877 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.463 | 11.463 | 11.463 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0779 | 0.0779 | 0.0779 | 0.0 | 0.65 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.36147 | 0.36147 | 0.36147 | 0.0 | 3.03 Other | | 0.01981 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343504 ave 343504 max 343504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343504 Ave neighs/atom = 85.876 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.121073373699, Press = 0.899101816103671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17517.864 -17517.864 -17677.475 -17677.475 308.77767 308.77767 44584.15 44584.15 -1361.7595 -1361.7595 39000 -17510.047 -17510.047 -17671.747 -17671.747 312.82085 312.82085 44576.959 44576.959 33.207215 33.207215 Loop time of 12.3358 on 1 procs for 1000 steps with 4000 atoms Performance: 7.004 ns/day, 3.427 hours/ns, 81.065 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.896 | 11.896 | 11.896 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078536 | 0.078536 | 0.078536 | 0.0 | 0.64 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3011 | 0.3011 | 0.3011 | 0.0 | 2.44 Other | | 0.05963 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343516 ave 343516 max 343516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343516 Ave neighs/atom = 85.879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.092437325556, Press = -0.554002010154252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17510.047 -17510.047 -17671.747 -17671.747 312.82085 312.82085 44576.959 44576.959 33.207215 33.207215 40000 -17514.788 -17514.788 -17676.013 -17676.013 311.9006 311.9006 44503.018 44503.018 2777.2536 2777.2536 Loop time of 12.5967 on 1 procs for 1000 steps with 4000 atoms Performance: 6.859 ns/day, 3.499 hours/ns, 79.386 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.278 | 12.278 | 12.278 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037826 | 0.037826 | 0.037826 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24045 | 0.24045 | 0.24045 | 0.0 | 1.91 Other | | 0.04018 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343580 ave 343580 max 343580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343580 Ave neighs/atom = 85.895 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.07854129384, Press = 0.643432005886321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17514.788 -17514.788 -17676.013 -17676.013 311.9006 311.9006 44503.018 44503.018 2777.2536 2777.2536 41000 -17514.776 -17514.776 -17674.129 -17674.129 308.27853 308.27853 44571.306 44571.306 -127.13884 -127.13884 Loop time of 12.6384 on 1 procs for 1000 steps with 4000 atoms Performance: 6.836 ns/day, 3.511 hours/ns, 79.124 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.229 | 12.229 | 12.229 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07805 | 0.07805 | 0.07805 | 0.0 | 0.62 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30027 | 0.30027 | 0.30027 | 0.0 | 2.38 Other | | 0.03104 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343604 ave 343604 max 343604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343604 Ave neighs/atom = 85.901 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.084420449326, Press = 1.34228979633967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17514.776 -17514.776 -17674.129 -17674.129 308.27853 308.27853 44571.306 44571.306 -127.13884 -127.13884 42000 -17510.318 -17510.318 -17673.503 -17673.503 315.69255 315.69255 44592.692 44592.692 -919.96508 -919.96508 Loop time of 11.4676 on 1 procs for 1000 steps with 4000 atoms Performance: 7.534 ns/day, 3.185 hours/ns, 87.202 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.124 | 11.124 | 11.124 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074296 | 0.074296 | 0.074296 | 0.0 | 0.65 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24694 | 0.24694 | 0.24694 | 0.0 | 2.15 Other | | 0.0224 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343532 ave 343532 max 343532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343532 Ave neighs/atom = 85.883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.025622460657, Press = -0.841701387578069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17510.318 -17510.318 -17673.503 -17673.503 315.69255 315.69255 44592.692 44592.692 -919.96508 -919.96508 43000 -17512.714 -17512.714 -17675.945 -17675.945 315.78097 315.78097 44527.541 44527.541 1757.8445 1757.8445 Loop time of 13.7796 on 1 procs for 1000 steps with 4000 atoms Performance: 6.270 ns/day, 3.828 hours/ns, 72.571 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.211 | 13.211 | 13.211 | 0.0 | 95.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13805 | 0.13805 | 0.13805 | 0.0 | 1.00 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.39109 | 0.39109 | 0.39109 | 0.0 | 2.84 Other | | 0.03975 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343524 ave 343524 max 343524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343524 Ave neighs/atom = 85.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.009297094711, Press = 0.97434265925418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17512.714 -17512.714 -17675.945 -17675.945 315.78097 315.78097 44527.541 44527.541 1757.8445 1757.8445 44000 -17509.036 -17509.036 -17669.616 -17669.616 310.65321 310.65321 44638.382 44638.382 -2528.9109 -2528.9109 Loop time of 15.0352 on 1 procs for 1000 steps with 4000 atoms Performance: 5.747 ns/day, 4.176 hours/ns, 66.511 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.576 | 14.576 | 14.576 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078086 | 0.078086 | 0.078086 | 0.0 | 0.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34115 | 0.34115 | 0.34115 | 0.0 | 2.27 Other | | 0.03967 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343582 ave 343582 max 343582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343582 Ave neighs/atom = 85.8955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.01036928454, Press = 1.50089358093935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17509.036 -17509.036 -17669.616 -17669.616 310.65321 310.65321 44638.382 44638.382 -2528.9109 -2528.9109 45000 -17514.777 -17514.777 -17672.32 -17672.32 304.77896 304.77896 44576.568 44576.568 -61.957774 -61.957774 Loop time of 14.8172 on 1 procs for 1000 steps with 4000 atoms Performance: 5.831 ns/day, 4.116 hours/ns, 67.489 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.229 | 14.229 | 14.229 | 0.0 | 96.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077903 | 0.077903 | 0.077903 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40064 | 0.40064 | 0.40064 | 0.0 | 2.70 Other | | 0.1095 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343458 ave 343458 max 343458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343458 Ave neighs/atom = 85.8645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.965916879945, Press = -0.995330789684003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17514.777 -17514.777 -17672.32 -17672.32 304.77896 304.77896 44576.568 44576.568 -61.957774 -61.957774 46000 -17513.599 -17513.599 -17673.541 -17673.541 309.41814 309.41814 44532.476 44532.476 1816.9221 1816.9221 Loop time of 14.6082 on 1 procs for 1000 steps with 4000 atoms Performance: 5.914 ns/day, 4.058 hours/ns, 68.455 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.038 | 14.038 | 14.038 | 0.0 | 96.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13851 | 0.13851 | 0.13851 | 0.0 | 0.95 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.35174 | 0.35174 | 0.35174 | 0.0 | 2.41 Other | | 0.07955 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343500 ave 343500 max 343500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343500 Ave neighs/atom = 85.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.969034003621, Press = 0.383110742629813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17513.599 -17513.599 -17673.541 -17673.541 309.41814 309.41814 44532.476 44532.476 1816.9221 1816.9221 47000 -17511.552 -17511.552 -17675.607 -17675.607 317.37534 317.37534 44594.323 44594.323 -1271.3511 -1271.3511 Loop time of 14.214 on 1 procs for 1000 steps with 4000 atoms Performance: 6.079 ns/day, 3.948 hours/ns, 70.353 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.696 | 13.696 | 13.696 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077591 | 0.077591 | 0.077591 | 0.0 | 0.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36096 | 0.36096 | 0.36096 | 0.0 | 2.54 Other | | 0.07931 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343486 ave 343486 max 343486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343486 Ave neighs/atom = 85.8715 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.954210213608, Press = 0.806181244539575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17511.552 -17511.552 -17675.607 -17675.607 317.37534 317.37534 44594.323 44594.323 -1271.3511 -1271.3511 48000 -17506.5 -17506.5 -17671.458 -17671.458 319.12372 319.12372 44580.315 44580.315 12.163454 12.163454 Loop time of 14.872 on 1 procs for 1000 steps with 4000 atoms Performance: 5.810 ns/day, 4.131 hours/ns, 67.240 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.227 | 14.227 | 14.227 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094002 | 0.094002 | 0.094002 | 0.0 | 0.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.49185 | 0.49185 | 0.49185 | 0.0 | 3.31 Other | | 0.05945 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343506 ave 343506 max 343506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343506 Ave neighs/atom = 85.8765 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 44571.9214700823 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0