# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.153576523065567*${_u_distance} variable latticeconst_converted equal 3.153576523065567*1 lattice bcc ${latticeconst_converted} lattice bcc 3.15357652306557 Lattice spacing in x,y,z = 3.15358 3.15358 3.15358 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.5358 31.5358 31.5358) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000288963 secs variable mass_converted equal 183.84*${_u_mass} variable mass_converted equal 183.84*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_W__MO_646516726498_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) pair_coeff * * W mass 1 ${mass_converted} mass 1 183.84 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31362.4600759414 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31362.4600759414/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31362.4600759414/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31362.4600759414/(1*1*${_u_distance}) variable V0_metal equal 31362.4600759414/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31362.4600759414*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31362.4600759414 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 12.0478 ghost atom cutoff = 12.0478 binsize = 6.0239, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.0478 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.041 | 7.041 | 7.041 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17561.534 -17561.534 -17647.617 -17647.617 333.15 333.15 31362.46 31362.46 2931.8044 2931.8044 1000 -17474.127 -17474.127 -17562.873 -17562.873 343.45759 343.45759 31475.554 31475.554 2252.2471 2252.2471 Loop time of 30.38 on 1 procs for 1000 steps with 2000 atoms Performance: 2.844 ns/day, 8.439 hours/ns, 32.916 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 | 30.153 | 30.153 | 30.153 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071333 | 0.071333 | 0.071333 | 0.0 | 0.23 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.14096 | 0.14096 | 0.14096 | 0.0 | 0.46 Other | | 0.01433 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916000 ave 916000 max 916000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916000 Ave neighs/atom = 458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17474.127 -17474.127 -17562.873 -17562.873 343.45759 343.45759 31475.554 31475.554 2252.2471 2252.2471 2000 -17475.362 -17475.362 -17561.255 -17561.255 332.41576 332.41576 31504.322 31504.322 -769.31088 -769.31088 Loop time of 29.0869 on 1 procs for 1000 steps with 2000 atoms Performance: 2.970 ns/day, 8.080 hours/ns, 34.380 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.881 | 28.881 | 28.881 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070059 | 0.070059 | 0.070059 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1213 | 0.1213 | 0.1213 | 0.0 | 0.42 Other | | 0.01413 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 947100 ave 947100 max 947100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 947100 Ave neighs/atom = 473.55 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17475.362 -17475.362 -17561.255 -17561.255 332.41576 332.41576 31504.322 31504.322 -769.31088 -769.31088 3000 -17477.61 -17477.61 -17563.265 -17563.265 331.49221 331.49221 31514.138 31514.138 -1989.6603 -1989.6603 Loop time of 29.5829 on 1 procs for 1000 steps with 2000 atoms Performance: 2.921 ns/day, 8.217 hours/ns, 33.803 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.417 | 29.417 | 29.417 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070465 | 0.070465 | 0.070465 | 0.0 | 0.24 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.080994 | 0.080994 | 0.080994 | 0.0 | 0.27 Other | | 0.01396 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941310 ave 941310 max 941310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941310 Ave neighs/atom = 470.655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17477.61 -17477.61 -17563.265 -17563.265 331.49221 331.49221 31514.138 31514.138 -1989.6603 -1989.6603 4000 -17472.36 -17472.36 -17559.886 -17559.886 338.73441 338.73441 31485.273 31485.273 1422.5966 1422.5966 Loop time of 26.6654 on 1 procs for 1000 steps with 2000 atoms Performance: 3.240 ns/day, 7.407 hours/ns, 37.502 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.499 | 26.499 | 26.499 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070894 | 0.070894 | 0.070894 | 0.0 | 0.27 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.080765 | 0.080765 | 0.080765 | 0.0 | 0.30 Other | | 0.01439 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942416 ave 942416 max 942416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942416 Ave neighs/atom = 471.208 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17472.36 -17472.36 -17559.886 -17559.886 338.73441 338.73441 31485.273 31485.273 1422.5966 1422.5966 5000 -17477.304 -17477.304 -17562.648 -17562.648 330.29218 330.29218 31487.438 31487.438 848.53691 848.53691 Loop time of 28.7598 on 1 procs for 1000 steps with 2000 atoms Performance: 3.004 ns/day, 7.989 hours/ns, 34.771 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.471 | 28.471 | 28.471 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070608 | 0.070608 | 0.070608 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.204 | 0.204 | 0.204 | 0.0 | 0.71 Other | | 0.01425 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942920 ave 942920 max 942920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942920 Ave neighs/atom = 471.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 327.465275412422, Press = 100.818557601709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17477.304 -17477.304 -17562.648 -17562.648 330.29218 330.29218 31487.438 31487.438 848.53691 848.53691 6000 -17475.239 -17475.239 -17558.859 -17558.859 323.61759 323.61759 31562.435 31562.435 -6574.3884 -6574.3884 Loop time of 30.5168 on 1 procs for 1000 steps with 2000 atoms Performance: 2.831 ns/day, 8.477 hours/ns, 32.769 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.319 | 30.319 | 30.319 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071253 | 0.071253 | 0.071253 | 0.0 | 0.23 Output | 0.006623 | 0.006623 | 0.006623 | 0.0 | 0.02 Modify | 0.10578 | 0.10578 | 0.10578 | 0.0 | 0.35 Other | | 0.01427 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944092 ave 944092 max 944092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944092 Ave neighs/atom = 472.046 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.847608761645, Press = -43.4452326470035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17475.239 -17475.239 -17558.859 -17558.859 323.61759 323.61759 31562.435 31562.435 -6574.3884 -6574.3884 7000 -17473.907 -17473.907 -17558.744 -17558.744 328.3288 328.3288 31495.004 31495.004 529.0245 529.0245 Loop time of 29.3197 on 1 procs for 1000 steps with 2000 atoms Performance: 2.947 ns/day, 8.144 hours/ns, 34.107 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.13 | 29.13 | 29.13 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070207 | 0.070207 | 0.070207 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10487 | 0.10487 | 0.10487 | 0.0 | 0.36 Other | | 0.01416 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940822 ave 940822 max 940822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940822 Ave neighs/atom = 470.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.619970998323, Press = -45.3105033121905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17473.907 -17473.907 -17558.744 -17558.744 328.3288 328.3288 31495.004 31495.004 529.0245 529.0245 8000 -17479.748 -17479.748 -17562.428 -17562.428 319.9813 319.9813 31472.74 31472.74 2264.4935 2264.4935 Loop time of 34.7058 on 1 procs for 1000 steps with 2000 atoms Performance: 2.489 ns/day, 9.641 hours/ns, 28.814 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.454 | 34.454 | 34.454 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07344 | 0.07344 | 0.07344 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1645 | 0.1645 | 0.1645 | 0.0 | 0.47 Other | | 0.01402 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 943694 ave 943694 max 943694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943694 Ave neighs/atom = 471.847 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.035476692099, Press = -2.35145449392307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17479.748 -17479.748 -17562.428 -17562.428 319.9813 319.9813 31472.74 31472.74 2264.4935 2264.4935 9000 -17474.727 -17474.727 -17561.402 -17561.402 335.43833 335.43833 31514.584 31514.584 -1759.5641 -1759.5641 Loop time of 33.4688 on 1 procs for 1000 steps with 2000 atoms Performance: 2.582 ns/day, 9.297 hours/ns, 29.879 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.219 | 33.219 | 33.219 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090608 | 0.090608 | 0.090608 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14507 | 0.14507 | 0.14507 | 0.0 | 0.43 Other | | 0.01421 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 943360 ave 943360 max 943360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943360 Ave neighs/atom = 471.68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.323168159753, Press = -2.68209711727552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17474.727 -17474.727 -17561.402 -17561.402 335.43833 335.43833 31514.584 31514.584 -1759.5641 -1759.5641 10000 -17475.799 -17475.799 -17559.876 -17559.876 325.38639 325.38639 31522.625 31522.625 -2655.1443 -2655.1443 Loop time of 34.3848 on 1 procs for 1000 steps with 2000 atoms Performance: 2.513 ns/day, 9.551 hours/ns, 29.083 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.105 | 34.105 | 34.105 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11039 | 0.11039 | 0.11039 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14477 | 0.14477 | 0.14477 | 0.0 | 0.42 Other | | 0.02418 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942672 ave 942672 max 942672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942672 Ave neighs/atom = 471.336 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.342265487711, Press = -14.5792046916027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17475.799 -17475.799 -17559.876 -17559.876 325.38639 325.38639 31522.625 31522.625 -2655.1443 -2655.1443 11000 -17471.216 -17471.216 -17558.691 -17558.691 338.53843 338.53843 31484.108 31484.108 1740.6896 1740.6896 Loop time of 35.9656 on 1 procs for 1000 steps with 2000 atoms Performance: 2.402 ns/day, 9.990 hours/ns, 27.804 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.737 | 35.737 | 35.737 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070217 | 0.070217 | 0.070217 | 0.0 | 0.20 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14457 | 0.14457 | 0.14457 | 0.0 | 0.40 Other | | 0.01394 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 938338 ave 938338 max 938338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 938338 Ave neighs/atom = 469.169 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.859009567785, Press = -15.9537931562144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17471.216 -17471.216 -17558.691 -17558.691 338.53843 338.53843 31484.108 31484.108 1740.6896 1740.6896 12000 -17475.953 -17475.953 -17562.118 -17562.118 333.46589 333.46589 31463.015 31463.015 3462.3125 3462.3125 Loop time of 34.6433 on 1 procs for 1000 steps with 2000 atoms Performance: 2.494 ns/day, 9.623 hours/ns, 28.866 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.443 | 34.443 | 34.443 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050784 | 0.050784 | 0.050784 | 0.0 | 0.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13573 | 0.13573 | 0.13573 | 0.0 | 0.39 Other | | 0.01414 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944482 ave 944482 max 944482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944482 Ave neighs/atom = 472.241 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.073652064905, Press = -1.60301211854029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17475.953 -17475.953 -17562.118 -17562.118 333.46589 333.46589 31463.015 31463.015 3462.3125 3462.3125 13000 -17475.056 -17475.056 -17560.11 -17560.11 329.17009 329.17009 31510.064 31510.064 -1240.921 -1240.921 Loop time of 34.3244 on 1 procs for 1000 steps with 2000 atoms Performance: 2.517 ns/day, 9.535 hours/ns, 29.134 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.075 | 34.075 | 34.075 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090514 | 0.090514 | 0.090514 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14473 | 0.14473 | 0.14473 | 0.0 | 0.42 Other | | 0.0141 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942544 ave 942544 max 942544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942544 Ave neighs/atom = 471.272 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.667210665547, Press = 0.130003448377878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17475.056 -17475.056 -17560.11 -17560.11 329.17009 329.17009 31510.064 31510.064 -1240.921 -1240.921 14000 -17476.567 -17476.567 -17559.837 -17559.837 322.26711 322.26711 31513.645 31513.645 -1630.321 -1630.321 Loop time of 33.4172 on 1 procs for 1000 steps with 2000 atoms Performance: 2.585 ns/day, 9.283 hours/ns, 29.925 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.119 | 33.119 | 33.119 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090165 | 0.090165 | 0.090165 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19391 | 0.19391 | 0.19391 | 0.0 | 0.58 Other | | 0.01389 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942162 ave 942162 max 942162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942162 Ave neighs/atom = 471.081 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.762129479664, Press = -6.85831309365153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17476.567 -17476.567 -17559.837 -17559.837 322.26711 322.26711 31513.645 31513.645 -1630.321 -1630.321 15000 -17475.152 -17475.152 -17560.724 -17560.724 331.17206 331.17206 31488.689 31488.689 927.17587 927.17587 Loop time of 33.2874 on 1 procs for 1000 steps with 2000 atoms Performance: 2.596 ns/day, 9.246 hours/ns, 30.041 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.978 | 32.978 | 32.978 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15064 | 0.15064 | 0.15064 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12478 | 0.12478 | 0.12478 | 0.0 | 0.37 Other | | 0.03411 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940144 ave 940144 max 940144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940144 Ave neighs/atom = 470.072 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.90051538369, Press = -5.17503223802316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17475.152 -17475.152 -17560.724 -17560.724 331.17206 331.17206 31488.689 31488.689 927.17587 927.17587 16000 -17472.958 -17472.958 -17561.171 -17561.171 341.39461 341.39461 31502.901 31502.901 -583.77591 -583.77591 Loop time of 35.4057 on 1 procs for 1000 steps with 2000 atoms Performance: 2.440 ns/day, 9.835 hours/ns, 28.244 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.096 | 35.096 | 35.096 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10067 | 0.10067 | 0.10067 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17466 | 0.17466 | 0.17466 | 0.0 | 0.49 Other | | 0.03403 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942808 ave 942808 max 942808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942808 Ave neighs/atom = 471.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.025612937419, Press = -3.30172067475247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17472.958 -17472.958 -17561.171 -17561.171 341.39461 341.39461 31502.901 31502.901 -583.77591 -583.77591 17000 -17475.108 -17475.108 -17560.214 -17560.214 329.36775 329.36775 31505.152 31505.152 -727.18888 -727.18888 Loop time of 33.1523 on 1 procs for 1000 steps with 2000 atoms Performance: 2.606 ns/day, 9.209 hours/ns, 30.164 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.882 | 32.882 | 32.882 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090895 | 0.090895 | 0.090895 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14504 | 0.14504 | 0.14504 | 0.0 | 0.44 Other | | 0.03419 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 939568 ave 939568 max 939568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939568 Ave neighs/atom = 469.784 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.289888333973, Press = -3.46882742987989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17475.108 -17475.108 -17560.214 -17560.214 329.36775 329.36775 31505.152 31505.152 -727.18888 -727.18888 18000 -17476.527 -17476.527 -17562.149 -17562.149 331.36712 331.36712 31517.24 31517.24 -2285.6454 -2285.6454 Loop time of 31.6247 on 1 procs for 1000 steps with 2000 atoms Performance: 2.732 ns/day, 8.785 hours/ns, 31.621 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.394 | 31.394 | 31.394 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090586 | 0.090586 | 0.090586 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12535 | 0.12535 | 0.12535 | 0.0 | 0.40 Other | | 0.01478 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 943270 ave 943270 max 943270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943270 Ave neighs/atom = 471.635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.369868387443, Press = -4.40596691417157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17476.527 -17476.527 -17562.149 -17562.149 331.36712 331.36712 31517.24 31517.24 -2285.6454 -2285.6454 19000 -17472.471 -17472.471 -17562.032 -17562.032 346.60831 346.60831 31505.015 31505.015 -732.57841 -732.57841 Loop time of 35.1987 on 1 procs for 1000 steps with 2000 atoms Performance: 2.455 ns/day, 9.777 hours/ns, 28.410 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.919 | 34.919 | 34.919 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1207 | 0.1207 | 0.1207 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12517 | 0.12517 | 0.12517 | 0.0 | 0.36 Other | | 0.03397 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 937000 ave 937000 max 937000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 937000 Ave neighs/atom = 468.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.415109919903, Press = -7.6968760181745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17472.471 -17472.471 -17562.032 -17562.032 346.60831 346.60831 31505.015 31505.015 -732.57841 -732.57841 20000 -17475.699 -17475.699 -17561.92 -17561.92 333.68392 333.68392 31456.738 31456.738 4078.6593 4078.6593 Loop time of 34.5968 on 1 procs for 1000 steps with 2000 atoms Performance: 2.497 ns/day, 9.610 hours/ns, 28.904 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.328 | 34.328 | 34.328 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15041 | 0.15041 | 0.15041 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.084616 | 0.084616 | 0.084616 | 0.0 | 0.24 Other | | 0.03413 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944834 ave 944834 max 944834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944834 Ave neighs/atom = 472.417 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.286948878334, Press = -3.38632514378813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17475.699 -17475.699 -17561.92 -17561.92 333.68392 333.68392 31456.738 31456.738 4078.6593 4078.6593 21000 -17475.354 -17475.354 -17562.378 -17562.378 336.7887 336.7887 31488.395 31488.395 838.73985 838.73985 Loop time of 34.207 on 1 procs for 1000 steps with 2000 atoms Performance: 2.526 ns/day, 9.502 hours/ns, 29.234 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.999 | 33.999 | 33.999 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04971 | 0.04971 | 0.04971 | 0.0 | 0.15 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14411 | 0.14411 | 0.14411 | 0.0 | 0.42 Other | | 0.01382 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942802 ave 942802 max 942802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942802 Ave neighs/atom = 471.401 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.137347738096, Press = 0.356573691177508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17475.354 -17475.354 -17562.378 -17562.378 336.7887 336.7887 31488.395 31488.395 838.73985 838.73985 22000 -17478.123 -17478.123 -17562.027 -17562.027 324.71857 324.71857 31511.026 31511.026 -1668.2917 -1668.2917 Loop time of 32.8306 on 1 procs for 1000 steps with 2000 atoms Performance: 2.632 ns/day, 9.120 hours/ns, 30.459 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.521 | 32.521 | 32.521 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090269 | 0.090269 | 0.090269 | 0.0 | 0.27 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16462 | 0.16462 | 0.16462 | 0.0 | 0.50 Other | | 0.05429 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944266 ave 944266 max 944266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944266 Ave neighs/atom = 472.133 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.081065624063, Press = -1.62469864683445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17478.123 -17478.123 -17562.027 -17562.027 324.71857 324.71857 31511.026 31511.026 -1668.2917 -1668.2917 23000 -17474.248 -17474.248 -17560.552 -17560.552 334.00577 334.00577 31516.746 31516.746 -1973.7189 -1973.7189 Loop time of 33.0274 on 1 procs for 1000 steps with 2000 atoms Performance: 2.616 ns/day, 9.174 hours/ns, 30.278 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.777 | 32.777 | 32.777 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070334 | 0.070334 | 0.070334 | 0.0 | 0.21 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.12602 | 0.12602 | 0.12602 | 0.0 | 0.38 Other | | 0.05393 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940218 ave 940218 max 940218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940218 Ave neighs/atom = 470.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.965674481949, Press = -3.63018161834743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17474.248 -17474.248 -17560.552 -17560.552 334.00577 334.00577 31516.746 31516.746 -1973.7189 -1973.7189 24000 -17479.96 -17479.96 -17563.997 -17563.997 325.22819 325.22819 31487.777 31487.777 560.10353 560.10353 Loop time of 30.6801 on 1 procs for 1000 steps with 2000 atoms Performance: 2.816 ns/day, 8.522 hours/ns, 32.594 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.435 | 30.435 | 30.435 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071067 | 0.071067 | 0.071067 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15977 | 0.15977 | 0.15977 | 0.0 | 0.52 Other | | 0.01407 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940950 ave 940950 max 940950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940950 Ave neighs/atom = 470.475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.875610516232, Press = -4.95887539442652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17479.96 -17479.96 -17563.997 -17563.997 325.22819 325.22819 31487.777 31487.777 560.10353 560.10353 25000 -17474.486 -17474.486 -17560.745 -17560.745 333.82952 333.82952 31468.422 31468.422 3108.0937 3108.0937 Loop time of 28.177 on 1 procs for 1000 steps with 2000 atoms Performance: 3.066 ns/day, 7.827 hours/ns, 35.490 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.948 | 27.948 | 27.948 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090429 | 0.090429 | 0.090429 | 0.0 | 0.32 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.10487 | 0.10487 | 0.10487 | 0.0 | 0.37 Other | | 0.03405 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942710 ave 942710 max 942710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942710 Ave neighs/atom = 471.355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.748545424364, Press = -1.42489520631222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17474.486 -17474.486 -17560.745 -17560.745 333.82952 333.82952 31468.422 31468.422 3108.0937 3108.0937 26000 -17478.95 -17478.95 -17562.008 -17562.008 321.44483 321.44483 31503.574 31503.574 -905.46863 -905.46863 Loop time of 30.7409 on 1 procs for 1000 steps with 2000 atoms Performance: 2.811 ns/day, 8.539 hours/ns, 32.530 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.532 | 30.532 | 30.532 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090505 | 0.090505 | 0.090505 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10432 | 0.10432 | 0.10432 | 0.0 | 0.34 Other | | 0.01411 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944122 ave 944122 max 944122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944122 Ave neighs/atom = 472.061 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.675756344625, Press = 1.92976374790864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17478.95 -17478.95 -17562.008 -17562.008 321.44483 321.44483 31503.574 31503.574 -905.46863 -905.46863 27000 -17475.425 -17475.425 -17562.127 -17562.127 335.54256 335.54256 31532.358 31532.358 -3707.4088 -3707.4088 Loop time of 30.0005 on 1 procs for 1000 steps with 2000 atoms Performance: 2.880 ns/day, 8.333 hours/ns, 33.333 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.612 | 29.612 | 29.612 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15025 | 0.15025 | 0.15025 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17457 | 0.17457 | 0.17457 | 0.0 | 0.58 Other | | 0.06409 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942080 ave 942080 max 942080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942080 Ave neighs/atom = 471.04 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.730560873366, Press = -2.4170177804587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17475.425 -17475.425 -17562.127 -17562.127 335.54256 335.54256 31532.358 31532.358 -3707.4088 -3707.4088 28000 -17476.122 -17476.122 -17560.876 -17560.876 328.00596 328.00596 31499.845 31499.845 -240.0491 -240.0491 Loop time of 23.8346 on 1 procs for 1000 steps with 2000 atoms Performance: 3.625 ns/day, 6.621 hours/ns, 41.956 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.645 | 23.645 | 23.645 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05079 | 0.05079 | 0.05079 | 0.0 | 0.21 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10493 | 0.10493 | 0.10493 | 0.0 | 0.44 Other | | 0.03428 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940428 ave 940428 max 940428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940428 Ave neighs/atom = 470.214 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.876098104274, Press = -2.6669501624725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17476.122 -17476.122 -17560.876 -17560.876 328.00596 328.00596 31499.845 31499.845 -240.0491 -240.0491 29000 -17473.629 -17473.629 -17560.81 -17560.81 337.40141 337.40141 31496.618 31496.618 60.908769 60.908769 Loop time of 24.6221 on 1 procs for 1000 steps with 2000 atoms Performance: 3.509 ns/day, 6.839 hours/ns, 40.614 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.413 | 24.413 | 24.413 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070503 | 0.070503 | 0.070503 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10434 | 0.10434 | 0.10434 | 0.0 | 0.42 Other | | 0.03386 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942978 ave 942978 max 942978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942978 Ave neighs/atom = 471.489 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.880548189494, Press = -1.74480464847241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17473.629 -17473.629 -17560.81 -17560.81 337.40141 337.40141 31496.618 31496.618 60.908769 60.908769 30000 -17475.493 -17475.493 -17561.412 -17561.412 332.51603 332.51603 31489.653 31489.653 821.82496 821.82496 Loop time of 22.2935 on 1 procs for 1000 steps with 2000 atoms Performance: 3.876 ns/day, 6.193 hours/ns, 44.856 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.145 | 22.145 | 22.145 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049716 | 0.049716 | 0.049716 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.084545 | 0.084545 | 0.084545 | 0.0 | 0.38 Other | | 0.01368 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 939792 ave 939792 max 939792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939792 Ave neighs/atom = 469.896 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.886722378175, Press = -1.72811976218755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17475.493 -17475.493 -17561.412 -17561.412 332.51603 332.51603 31489.653 31489.653 821.82496 821.82496 31000 -17474.698 -17474.698 -17561.09 -17561.09 334.34633 334.34633 31497.473 31497.473 -85.332534 -85.332534 Loop time of 23.6373 on 1 procs for 1000 steps with 2000 atoms Performance: 3.655 ns/day, 6.566 hours/ns, 42.306 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.447 | 23.447 | 23.447 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05031 | 0.05031 | 0.05031 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12606 | 0.12606 | 0.12606 | 0.0 | 0.53 Other | | 0.01401 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 943682 ave 943682 max 943682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943682 Ave neighs/atom = 471.841 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.797259957504, Press = 0.346449649472622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17474.698 -17474.698 -17561.09 -17561.09 334.34633 334.34633 31497.473 31497.473 -85.332534 -85.332534 32000 -17478.236 -17478.236 -17562.567 -17562.567 326.37095 326.37095 31544.088 31544.088 -5070.0301 -5070.0301 Loop time of 22.0323 on 1 procs for 1000 steps with 2000 atoms Performance: 3.922 ns/day, 6.120 hours/ns, 45.388 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.864 | 21.864 | 21.864 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050312 | 0.050312 | 0.050312 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10398 | 0.10398 | 0.10398 | 0.0 | 0.47 Other | | 0.01397 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940276 ave 940276 max 940276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940276 Ave neighs/atom = 470.138 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.814543788933, Press = -2.67353526027182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17478.236 -17478.236 -17562.567 -17562.567 326.37095 326.37095 31544.088 31544.088 -5070.0301 -5070.0301 33000 -17475.229 -17475.229 -17561.447 -17561.447 333.67408 333.67408 31497.808 31497.808 -94.538609 -94.538609 Loop time of 21.0632 on 1 procs for 1000 steps with 2000 atoms Performance: 4.102 ns/day, 5.851 hours/ns, 47.476 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.894 | 20.894 | 20.894 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050435 | 0.050435 | 0.050435 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.084403 | 0.084403 | 0.084403 | 0.0 | 0.40 Other | | 0.0342 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941496 ave 941496 max 941496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941496 Ave neighs/atom = 470.748 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.732217205377, Press = -3.41551208873379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17475.229 -17475.229 -17561.447 -17561.447 333.67408 333.67408 31497.808 31497.808 -94.538609 -94.538609 34000 -17472.599 -17472.599 -17559.549 -17559.549 336.50466 336.50466 31481.119 31481.119 1941.0164 1941.0164 Loop time of 18.9925 on 1 procs for 1000 steps with 2000 atoms Performance: 4.549 ns/day, 5.276 hours/ns, 52.652 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.843 | 18.843 | 18.843 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049778 | 0.049778 | 0.049778 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.08527 | 0.08527 | 0.08527 | 0.0 | 0.45 Other | | 0.014 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941884 ave 941884 max 941884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941884 Ave neighs/atom = 470.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.805913068541, Press = -1.78913060349525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17472.599 -17472.599 -17559.549 -17559.549 336.50466 336.50466 31481.119 31481.119 1941.0164 1941.0164 35000 -17474.901 -17474.901 -17560.047 -17560.047 329.5232 329.5232 31487.808 31487.808 1041.4753 1041.4753 Loop time of 19.2313 on 1 procs for 1000 steps with 2000 atoms Performance: 4.493 ns/day, 5.342 hours/ns, 51.998 timesteps/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.081 | 19.081 | 19.081 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050285 | 0.050285 | 0.050285 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.086299 | 0.086299 | 0.086299 | 0.0 | 0.45 Other | | 0.01413 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 945160 ave 945160 max 945160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945160 Ave neighs/atom = 472.58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.773499840395, Press = -0.722407245157131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17474.901 -17474.901 -17560.047 -17560.047 329.5232 329.5232 31487.808 31487.808 1041.4753 1041.4753 36000 -17475.799 -17475.799 -17561.275 -17561.275 330.80039 330.80039 31513.467 31513.467 -1700.6455 -1700.6455 Loop time of 19.2078 on 1 procs for 1000 steps with 2000 atoms Performance: 4.498 ns/day, 5.336 hours/ns, 52.062 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.059 | 19.059 | 19.059 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049902 | 0.049902 | 0.049902 | 0.0 | 0.26 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.084774 | 0.084774 | 0.084774 | 0.0 | 0.44 Other | | 0.01391 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940898 ave 940898 max 940898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940898 Ave neighs/atom = 470.449 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.714880052713, Press = -0.274222387114163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17475.799 -17475.799 -17561.275 -17561.275 330.80039 330.80039 31513.467 31513.467 -1700.6455 -1700.6455 37000 -17479.064 -17479.064 -17561.698 -17561.698 319.80277 319.80277 31546.785 31546.785 -5401.8976 -5401.8976 Loop time of 21.0784 on 1 procs for 1000 steps with 2000 atoms Performance: 4.099 ns/day, 5.855 hours/ns, 47.442 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.87 | 20.87 | 20.87 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050105 | 0.050105 | 0.050105 | 0.0 | 0.24 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.10423 | 0.10423 | 0.10423 | 0.0 | 0.49 Other | | 0.05384 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 943268 ave 943268 max 943268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943268 Ave neighs/atom = 471.634 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.72780803986, Press = -4.01544799542899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17479.064 -17479.064 -17561.698 -17561.698 319.80277 319.80277 31546.785 31546.785 -5401.8976 -5401.8976 38000 -17473.338 -17473.338 -17560.38 -17560.38 336.86139 336.86139 31477.66 31477.66 2175.7703 2175.7703 Loop time of 19.0542 on 1 procs for 1000 steps with 2000 atoms Performance: 4.534 ns/day, 5.293 hours/ns, 52.482 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.905 | 18.905 | 18.905 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05054 | 0.05054 | 0.05054 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.08481 | 0.08481 | 0.08481 | 0.0 | 0.45 Other | | 0.01412 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 936626 ave 936626 max 936626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 936626 Ave neighs/atom = 468.313 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.638320472933, Press = -2.90436242911567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17473.338 -17473.338 -17560.38 -17560.38 336.86139 336.86139 31477.66 31477.66 2175.7703 2175.7703 39000 -17479.788 -17479.788 -17562.501 -17562.501 320.10654 320.10654 31462.458 31462.458 3357.2859 3357.2859 Loop time of 18.893 on 1 procs for 1000 steps with 2000 atoms Performance: 4.573 ns/day, 5.248 hours/ns, 52.930 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.743 | 18.743 | 18.743 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050529 | 0.050529 | 0.050529 | 0.0 | 0.27 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.084933 | 0.084933 | 0.084933 | 0.0 | 0.45 Other | | 0.01411 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 945818 ave 945818 max 945818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945818 Ave neighs/atom = 472.909 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.627625910356, Press = -0.305344727812751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17479.788 -17479.788 -17562.501 -17562.501 320.10654 320.10654 31462.458 31462.458 3357.2859 3357.2859 40000 -17475.411 -17475.411 -17561.255 -17561.255 332.22339 332.22339 31502.686 31502.686 -563.60691 -563.60691 Loop time of 18.8062 on 1 procs for 1000 steps with 2000 atoms Performance: 4.594 ns/day, 5.224 hours/ns, 53.174 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.657 | 18.657 | 18.657 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050314 | 0.050314 | 0.050314 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.084687 | 0.084687 | 0.084687 | 0.0 | 0.45 Other | | 0.01396 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942536 ave 942536 max 942536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942536 Ave neighs/atom = 471.268 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.633124367871, Press = 0.231749139973176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17475.411 -17475.411 -17561.255 -17561.255 332.22339 332.22339 31502.686 31502.686 -563.60691 -563.60691 41000 -17474.863 -17474.863 -17560.421 -17560.421 331.11604 331.11604 31520.406 31520.406 -2363.2126 -2363.2126 Loop time of 18.8188 on 1 procs for 1000 steps with 2000 atoms Performance: 4.591 ns/day, 5.227 hours/ns, 53.138 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.669 | 18.669 | 18.669 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051333 | 0.051333 | 0.051333 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.084466 | 0.084466 | 0.084466 | 0.0 | 0.45 Other | | 0.01393 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944724 ave 944724 max 944724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944724 Ave neighs/atom = 472.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.563185925506, Press = -1.35370969722057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17474.863 -17474.863 -17560.421 -17560.421 331.11604 331.11604 31520.406 31520.406 -2363.2126 -2363.2126 42000 -17479.041 -17479.041 -17563.121 -17563.121 325.40035 325.40035 31497.01 31497.01 -206.62059 -206.62059 Loop time of 18.9295 on 1 procs for 1000 steps with 2000 atoms Performance: 4.564 ns/day, 5.258 hours/ns, 52.828 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.779 | 18.779 | 18.779 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051255 | 0.051255 | 0.051255 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.085469 | 0.085469 | 0.085469 | 0.0 | 0.45 Other | | 0.01404 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 938724 ave 938724 max 938724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 938724 Ave neighs/atom = 469.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.538237656049, Press = -1.89365332234253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17479.041 -17479.041 -17563.121 -17563.121 325.40035 325.40035 31497.01 31497.01 -206.62059 -206.62059 43000 -17475.856 -17475.856 -17563.249 -17563.249 338.22145 338.22145 31485.874 31485.874 845.34975 845.34975 Loop time of 18.8835 on 1 procs for 1000 steps with 2000 atoms Performance: 4.575 ns/day, 5.245 hours/ns, 52.956 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.734 | 18.734 | 18.734 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050075 | 0.050075 | 0.050075 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.085082 | 0.085082 | 0.085082 | 0.0 | 0.45 Other | | 0.01395 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944954 ave 944954 max 944954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944954 Ave neighs/atom = 472.477 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.511375370358, Press = -1.06690306358127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17475.856 -17475.856 -17563.249 -17563.249 338.22145 338.22145 31485.874 31485.874 845.34975 845.34975 44000 -17475.334 -17475.334 -17559.754 -17559.754 326.71176 326.71176 31493.888 31493.888 575.89639 575.89639 Loop time of 18.939 on 1 procs for 1000 steps with 2000 atoms Performance: 4.562 ns/day, 5.261 hours/ns, 52.801 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.79 | 18.79 | 18.79 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050051 | 0.050051 | 0.050051 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.084577 | 0.084577 | 0.084577 | 0.0 | 0.45 Other | | 0.014 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940418 ave 940418 max 940418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940418 Ave neighs/atom = 470.209 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.603907437064, Press = -0.595548218902189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17475.334 -17475.334 -17559.754 -17559.754 326.71176 326.71176 31493.888 31493.888 575.89639 575.89639 45000 -17475.595 -17475.595 -17560.026 -17560.026 326.75523 326.75523 31511.801 31511.801 -1443.1749 -1443.1749 Loop time of 18.8622 on 1 procs for 1000 steps with 2000 atoms Performance: 4.581 ns/day, 5.239 hours/ns, 53.016 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.714 | 18.714 | 18.714 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050125 | 0.050125 | 0.050125 | 0.0 | 0.27 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.084391 | 0.084391 | 0.084391 | 0.0 | 0.45 Other | | 0.01382 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944822 ave 944822 max 944822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944822 Ave neighs/atom = 472.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.610814015813, Press = -1.05080112750791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17475.595 -17475.595 -17560.026 -17560.026 326.75523 326.75523 31511.801 31511.801 -1443.1749 -1443.1749 46000 -17472.934 -17472.934 -17560.423 -17560.423 338.59189 338.59189 31491.931 31491.931 725.1632 725.1632 Loop time of 18.8688 on 1 procs for 1000 steps with 2000 atoms Performance: 4.579 ns/day, 5.241 hours/ns, 52.997 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.72 | 18.72 | 18.72 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04972 | 0.04972 | 0.04972 | 0.0 | 0.26 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.084611 | 0.084611 | 0.084611 | 0.0 | 0.45 Other | | 0.014 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 939992 ave 939992 max 939992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939992 Ave neighs/atom = 469.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.636212745076, Press = -2.04159824903109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17472.934 -17472.934 -17560.423 -17560.423 338.59189 338.59189 31491.931 31491.931 725.1632 725.1632 47000 -17476.567 -17476.567 -17561.166 -17561.166 327.40725 327.40725 31452.994 31452.994 4598.4159 4598.4159 Loop time of 18.7721 on 1 procs for 1000 steps with 2000 atoms Performance: 4.603 ns/day, 5.214 hours/ns, 53.271 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.624 | 18.624 | 18.624 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049983 | 0.049983 | 0.049983 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.08433 | 0.08433 | 0.08433 | 0.0 | 0.45 Other | | 0.01391 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 943720 ave 943720 max 943720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943720 Ave neighs/atom = 471.86 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.663146539041, Press = -0.286219150011485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17476.567 -17476.567 -17561.166 -17561.166 327.40725 327.40725 31452.994 31452.994 4598.4159 4598.4159 48000 -17475.144 -17475.144 -17560.949 -17560.949 332.07218 332.07218 31504.969 31504.969 -781.92995 -781.92995 Loop time of 18.8512 on 1 procs for 1000 steps with 2000 atoms Performance: 4.583 ns/day, 5.236 hours/ns, 53.047 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.703 | 18.703 | 18.703 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049799 | 0.049799 | 0.049799 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.084498 | 0.084498 | 0.084498 | 0.0 | 0.45 Other | | 0.0141 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944908 ave 944908 max 944908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944908 Ave neighs/atom = 472.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.678480746138, Press = 0.336639866860227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17475.144 -17475.144 -17560.949 -17560.949 332.07218 332.07218 31504.969 31504.969 -781.92995 -781.92995 49000 -17475.763 -17475.763 -17560.826 -17560.826 329.20429 329.20429 31505.196 31505.196 -789.84282 -789.84282 Loop time of 18.8641 on 1 procs for 1000 steps with 2000 atoms Performance: 4.580 ns/day, 5.240 hours/ns, 53.011 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.715 | 18.715 | 18.715 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050565 | 0.050565 | 0.050565 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.085009 | 0.085009 | 0.085009 | 0.0 | 0.45 Other | | 0.01401 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941628 ave 941628 max 941628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941628 Ave neighs/atom = 470.814 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.635210455144, Press = -1.26912075709673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17475.763 -17475.763 -17560.826 -17560.826 329.20429 329.20429 31505.196 31505.196 -789.84282 -789.84282 50000 -17471.486 -17471.486 -17559.069 -17559.069 338.95624 338.95624 31490.003 31490.003 1141.9229 1141.9229 Loop time of 18.8596 on 1 procs for 1000 steps with 2000 atoms Performance: 4.581 ns/day, 5.239 hours/ns, 53.023 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.71 | 18.71 | 18.71 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050039 | 0.050039 | 0.050039 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.0851 | 0.0851 | 0.0851 | 0.0 | 0.45 Other | | 0.01396 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941928 ave 941928 max 941928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941928 Ave neighs/atom = 470.964 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.687868351577, Press = -0.861436114839061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17471.486 -17471.486 -17559.069 -17559.069 338.95624 338.95624 31490.003 31490.003 1141.9229 1141.9229 51000 -17478.815 -17478.815 -17563.05 -17563.05 325.99475 325.99475 31499.666 31499.666 -604.96237 -604.96237 Loop time of 18.2415 on 1 procs for 1000 steps with 2000 atoms Performance: 4.736 ns/day, 5.067 hours/ns, 54.820 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.097 | 18.097 | 18.097 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0488 | 0.0488 | 0.0488 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082002 | 0.082002 | 0.082002 | 0.0 | 0.45 Other | | 0.01342 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944118 ave 944118 max 944118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944118 Ave neighs/atom = 472.059 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.696484167317, Press = 0.0905239940073685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17478.815 -17478.815 -17563.05 -17563.05 325.99475 325.99475 31499.666 31499.666 -604.96237 -604.96237 52000 -17475.488 -17475.488 -17561.722 -17561.722 333.73317 333.73317 31535.674 31535.674 -4107.7081 -4107.7081 Loop time of 18.3018 on 1 procs for 1000 steps with 2000 atoms Performance: 4.721 ns/day, 5.084 hours/ns, 54.639 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.157 | 18.157 | 18.157 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048915 | 0.048915 | 0.048915 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.082129 | 0.082129 | 0.082129 | 0.0 | 0.45 Other | | 0.01348 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940840 ave 940840 max 940840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940840 Ave neighs/atom = 470.42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.725156105541, Press = -1.03888359386303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17475.488 -17475.488 -17561.722 -17561.722 333.73317 333.73317 31535.674 31535.674 -4107.7081 -4107.7081 53000 -17471.574 -17471.574 -17558.898 -17558.898 337.95077 337.95077 31500.579 31500.579 -1.1071047 -1.1071047 Loop time of 18.2407 on 1 procs for 1000 steps with 2000 atoms Performance: 4.737 ns/day, 5.067 hours/ns, 54.822 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.096 | 18.096 | 18.096 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048698 | 0.048698 | 0.048698 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.082228 | 0.082228 | 0.082228 | 0.0 | 0.45 Other | | 0.01335 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940450 ave 940450 max 940450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940450 Ave neighs/atom = 470.225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.734082951949, Press = -2.21449368466554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17471.574 -17471.574 -17558.898 -17558.898 337.95077 337.95077 31500.579 31500.579 -1.1071047 -1.1071047 54000 -17475.521 -17475.521 -17559.491 -17559.491 324.97417 324.97417 31467.94 31467.94 3220.7171 3220.7171 Loop time of 18.2269 on 1 procs for 1000 steps with 2000 atoms Performance: 4.740 ns/day, 5.063 hours/ns, 54.864 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.083 | 18.083 | 18.083 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048469 | 0.048469 | 0.048469 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.082409 | 0.082409 | 0.082409 | 0.0 | 0.45 Other | | 0.01345 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941626 ave 941626 max 941626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941626 Ave neighs/atom = 470.813 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.742233067278, Press = -0.42055237910057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17475.521 -17475.521 -17559.491 -17559.491 324.97417 324.97417 31467.94 31467.94 3220.7171 3220.7171 55000 -17479.288 -17479.288 -17563.946 -17563.946 327.63427 327.63427 31493.815 31493.815 -66.213133 -66.213133 Loop time of 18.1815 on 1 procs for 1000 steps with 2000 atoms Performance: 4.752 ns/day, 5.050 hours/ns, 55.001 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.035 | 18.035 | 18.035 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048738 | 0.048738 | 0.048738 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.083951 | 0.083951 | 0.083951 | 0.0 | 0.46 Other | | 0.01359 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944296 ave 944296 max 944296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944296 Ave neighs/atom = 472.148 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.754875689924, Press = -0.438359934112813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17479.288 -17479.288 -17563.946 -17563.946 327.63427 327.63427 31493.815 31493.815 -66.213133 -66.213133 56000 -17472.664 -17472.664 -17559.91 -17559.91 337.65257 337.65257 31507.604 31507.604 -859.01389 -859.01389 Loop time of 18.3086 on 1 procs for 1000 steps with 2000 atoms Performance: 4.719 ns/day, 5.086 hours/ns, 54.619 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.162 | 18.162 | 18.162 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048913 | 0.048913 | 0.048913 | 0.0 | 0.27 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.083405 | 0.083405 | 0.083405 | 0.0 | 0.46 Other | | 0.01371 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940294 ave 940294 max 940294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940294 Ave neighs/atom = 470.147 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.739189661791, Press = -0.570652473856548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17472.664 -17472.664 -17559.91 -17559.91 337.65257 337.65257 31507.604 31507.604 -859.01389 -859.01389 57000 -17475.758 -17475.758 -17560.42 -17560.42 327.6508 327.6508 31506.514 31506.514 -970.39157 -970.39157 Loop time of 18.1915 on 1 procs for 1000 steps with 2000 atoms Performance: 4.749 ns/day, 5.053 hours/ns, 54.971 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.047 | 18.047 | 18.047 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048766 | 0.048766 | 0.048766 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.082299 | 0.082299 | 0.082299 | 0.0 | 0.45 Other | | 0.01352 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942356 ave 942356 max 942356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942356 Ave neighs/atom = 471.178 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.68740756438, Press = -1.27309817804498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17475.758 -17475.758 -17560.42 -17560.42 327.6508 327.6508 31506.514 31506.514 -970.39157 -970.39157 58000 -17471 -17471 -17559.722 -17559.722 343.36304 343.36304 31483.583 31483.583 1719.5789 1719.5789 Loop time of 18.2012 on 1 procs for 1000 steps with 2000 atoms Performance: 4.747 ns/day, 5.056 hours/ns, 54.942 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.057 | 18.057 | 18.057 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048392 | 0.048392 | 0.048392 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082259 | 0.082259 | 0.082259 | 0.0 | 0.45 Other | | 0.0135 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 939622 ave 939622 max 939622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939622 Ave neighs/atom = 469.811 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.686083889124, Press = -1.26659943542631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17471 -17471 -17559.722 -17559.722 343.36304 343.36304 31483.583 31483.583 1719.5789 1719.5789 59000 -17474.671 -17474.671 -17559.698 -17559.698 329.06411 329.06411 31475.228 31475.228 2465.7173 2465.7173 Loop time of 18.2348 on 1 procs for 1000 steps with 2000 atoms Performance: 4.738 ns/day, 5.065 hours/ns, 54.840 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.091 | 18.091 | 18.091 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048433 | 0.048433 | 0.048433 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.082083 | 0.082083 | 0.082083 | 0.0 | 0.45 Other | | 0.01341 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944044 ave 944044 max 944044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944044 Ave neighs/atom = 472.022 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.693908466238, Press = 0.280867239044844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17474.671 -17474.671 -17559.698 -17559.698 329.06411 329.06411 31475.228 31475.228 2465.7173 2465.7173 60000 -17475.388 -17475.388 -17561.1 -17561.1 331.71539 331.71539 31524.2 31524.2 -2776.947 -2776.947 Loop time of 18.2982 on 1 procs for 1000 steps with 2000 atoms Performance: 4.722 ns/day, 5.083 hours/ns, 54.650 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.153 | 18.153 | 18.153 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048961 | 0.048961 | 0.048961 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.08231 | 0.08231 | 0.08231 | 0.0 | 0.45 Other | | 0.01366 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 943218 ave 943218 max 943218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943218 Ave neighs/atom = 471.609 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.712292302473, Press = -0.063792564187333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17475.388 -17475.388 -17561.1 -17561.1 331.71539 331.71539 31524.2 31524.2 -2776.947 -2776.947 61000 -17473.909 -17473.909 -17560.001 -17560.001 333.18775 333.18775 31515.981 31515.981 -1782.146 -1782.146 Loop time of 18.0751 on 1 procs for 1000 steps with 2000 atoms Performance: 4.780 ns/day, 5.021 hours/ns, 55.325 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.932 | 17.932 | 17.932 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048012 | 0.048012 | 0.048012 | 0.0 | 0.27 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.081936 | 0.081936 | 0.081936 | 0.0 | 0.45 Other | | 0.0133 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941604 ave 941604 max 941604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941604 Ave neighs/atom = 470.802 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.713775852997, Press = -1.08322393678157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17473.909 -17473.909 -17560.001 -17560.001 333.18775 333.18775 31515.981 31515.981 -1782.146 -1782.146 62000 -17480.631 -17480.631 -17565.788 -17565.788 329.56775 329.56775 31489.677 31489.677 279.16589 279.16589 Loop time of 17.8776 on 1 procs for 1000 steps with 2000 atoms Performance: 4.833 ns/day, 4.966 hours/ns, 55.936 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.736 | 17.736 | 17.736 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047632 | 0.047632 | 0.047632 | 0.0 | 0.27 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.080314 | 0.080314 | 0.080314 | 0.0 | 0.45 Other | | 0.0131 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942960 ave 942960 max 942960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942960 Ave neighs/atom = 471.48 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.676736979952, Press = -1.37773865808068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17480.631 -17480.631 -17565.788 -17565.788 329.56775 329.56775 31489.677 31489.677 279.16589 279.16589 63000 -17474.301 -17474.301 -17560.85 -17560.85 334.95356 334.95356 31474.77 31474.77 2465.848 2465.848 Loop time of 17.8783 on 1 procs for 1000 steps with 2000 atoms Performance: 4.833 ns/day, 4.966 hours/ns, 55.934 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.736 | 17.736 | 17.736 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047962 | 0.047962 | 0.047962 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.081212 | 0.081212 | 0.081212 | 0.0 | 0.45 Other | | 0.0134 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942928 ave 942928 max 942928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942928 Ave neighs/atom = 471.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.649040052488, Press = -0.698734512850388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17474.301 -17474.301 -17560.85 -17560.85 334.95356 334.95356 31474.77 31474.77 2465.848 2465.848 64000 -17473.615 -17473.615 -17560.837 -17560.837 337.55684 337.55684 31498.765 31498.765 -60.539896 -60.539896 Loop time of 18.3907 on 1 procs for 1000 steps with 2000 atoms Performance: 4.698 ns/day, 5.109 hours/ns, 54.375 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.244 | 18.244 | 18.244 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049272 | 0.049272 | 0.049272 | 0.0 | 0.27 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.08338 | 0.08338 | 0.08338 | 0.0 | 0.45 Other | | 0.01365 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944666 ave 944666 max 944666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944666 Ave neighs/atom = 472.333 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.666415676513, Press = -0.00962654898738513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17473.615 -17473.615 -17560.837 -17560.837 337.55684 337.55684 31498.765 31498.765 -60.539896 -60.539896 65000 -17478.975 -17478.975 -17563.711 -17563.711 327.93833 327.93833 31519.226 31519.226 -2670.6007 -2670.6007 Loop time of 18.1713 on 1 procs for 1000 steps with 2000 atoms Performance: 4.755 ns/day, 5.048 hours/ns, 55.032 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.027 | 18.027 | 18.027 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048391 | 0.048391 | 0.048391 | 0.0 | 0.27 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.082585 | 0.082585 | 0.082585 | 0.0 | 0.45 Other | | 0.01358 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941982 ave 941982 max 941982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941982 Ave neighs/atom = 470.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.671884787834, Press = -0.991553346673828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17478.975 -17478.975 -17563.711 -17563.711 327.93833 327.93833 31519.226 31519.226 -2670.6007 -2670.6007 66000 -17473.692 -17473.692 -17559.538 -17559.538 332.23482 332.23482 31498.362 31498.362 59.886709 59.886709 Loop time of 17.8651 on 1 procs for 1000 steps with 2000 atoms Performance: 4.836 ns/day, 4.963 hours/ns, 55.975 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.723 | 17.723 | 17.723 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048068 | 0.048068 | 0.048068 | 0.0 | 0.27 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.080869 | 0.080869 | 0.080869 | 0.0 | 0.45 Other | | 0.01334 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940094 ave 940094 max 940094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940094 Ave neighs/atom = 470.047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.641290033734, Press = -1.70341915922254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17473.692 -17473.692 -17559.538 -17559.538 332.23482 332.23482 31498.362 31498.362 59.886709 59.886709 67000 -17472.59 -17472.59 -17561.949 -17561.949 345.8273 345.8273 31463.859 31463.859 3567.7568 3567.7568 Loop time of 18.0247 on 1 procs for 1000 steps with 2000 atoms Performance: 4.793 ns/day, 5.007 hours/ns, 55.480 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.882 | 17.882 | 17.882 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048061 | 0.048061 | 0.048061 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.081571 | 0.081571 | 0.081571 | 0.0 | 0.45 Other | | 0.01333 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941344 ave 941344 max 941344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941344 Ave neighs/atom = 470.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.639884423844, Press = -0.562036871167051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17472.59 -17472.59 -17561.949 -17561.949 345.8273 345.8273 31463.859 31463.859 3567.7568 3567.7568 68000 -17475.564 -17475.564 -17562.491 -17562.491 336.41538 336.41538 31496.019 31496.019 -26.620123 -26.620123 Loop time of 18.952 on 1 procs for 1000 steps with 2000 atoms Performance: 4.559 ns/day, 5.264 hours/ns, 52.765 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.809 | 18.809 | 18.809 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048128 | 0.048128 | 0.048128 | 0.0 | 0.25 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.08146 | 0.08146 | 0.08146 | 0.0 | 0.43 Other | | 0.01344 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 946876 ave 946876 max 946876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946876 Ave neighs/atom = 473.438 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.700383145813, Press = 0.0736103302767523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17475.564 -17475.564 -17562.491 -17562.491 336.41538 336.41538 31496.019 31496.019 -26.620123 -26.620123 69000 -17473.551 -17473.551 -17558.336 -17558.336 328.12884 328.12884 31530.368 31530.368 -3154.8411 -3154.8411 Loop time of 24.8471 on 1 procs for 1000 steps with 2000 atoms Performance: 3.477 ns/day, 6.902 hours/ns, 40.246 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.638 | 24.638 | 24.638 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070348 | 0.070348 | 0.070348 | 0.0 | 0.28 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.105 | 0.105 | 0.105 | 0.0 | 0.42 Other | | 0.03407 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940730 ave 940730 max 940730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940730 Ave neighs/atom = 470.365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.709970988553, Press = -0.807434890755126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17473.551 -17473.551 -17558.336 -17558.336 328.12884 328.12884 31530.368 31530.368 -3154.8411 -3154.8411 70000 -17477.594 -17477.594 -17562.568 -17562.568 328.85812 328.85812 31498.009 31498.009 -353.22992 -353.22992 Loop time of 24.6018 on 1 procs for 1000 steps with 2000 atoms Performance: 3.512 ns/day, 6.834 hours/ns, 40.647 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.364 | 24.364 | 24.364 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079716 | 0.079716 | 0.079716 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14465 | 0.14465 | 0.14465 | 0.0 | 0.59 Other | | 0.0138 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 943642 ave 943642 max 943642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943642 Ave neighs/atom = 471.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.717093823892, Press = -1.58079422876774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17477.594 -17477.594 -17562.568 -17562.568 328.85812 328.85812 31498.009 31498.009 -353.22992 -353.22992 71000 -17474.45 -17474.45 -17559.49 -17559.49 329.11522 329.11522 31459.622 31459.622 4107.2509 4107.2509 Loop time of 25.1198 on 1 procs for 1000 steps with 2000 atoms Performance: 3.440 ns/day, 6.978 hours/ns, 39.809 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.971 | 24.971 | 24.971 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050143 | 0.050143 | 0.050143 | 0.0 | 0.20 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.084747 | 0.084747 | 0.084747 | 0.0 | 0.34 Other | | 0.01388 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 939970 ave 939970 max 939970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939970 Ave neighs/atom = 469.985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.686849508161, Press = -0.41874447991654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17474.45 -17474.45 -17559.49 -17559.49 329.11522 329.11522 31459.622 31459.622 4107.2509 4107.2509 72000 -17478.405 -17478.405 -17561.424 -17561.424 321.29288 321.29288 31496.381 31496.381 -61.013198 -61.013198 Loop time of 22.9418 on 1 procs for 1000 steps with 2000 atoms Performance: 3.766 ns/day, 6.373 hours/ns, 43.589 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.733 | 22.733 | 22.733 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070356 | 0.070356 | 0.070356 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12444 | 0.12444 | 0.12444 | 0.0 | 0.54 Other | | 0.01391 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 945930 ave 945930 max 945930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945930 Ave neighs/atom = 472.965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.682963022952, Press = 0.147884027286336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17478.405 -17478.405 -17561.424 -17561.424 321.29288 321.29288 31496.381 31496.381 -61.013198 -61.013198 73000 -17472.702 -17472.702 -17561.498 -17561.498 343.64951 343.64951 31510.881 31510.881 -1402.026 -1402.026 Loop time of 24.3795 on 1 procs for 1000 steps with 2000 atoms Performance: 3.544 ns/day, 6.772 hours/ns, 41.018 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.209 | 24.209 | 24.209 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070446 | 0.070446 | 0.070446 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.085398 | 0.085398 | 0.085398 | 0.0 | 0.35 Other | | 0.01415 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941400 ave 941400 max 941400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941400 Ave neighs/atom = 470.7 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.661555427261, Press = -0.805993302195554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17472.702 -17472.702 -17561.498 -17561.498 343.64951 343.64951 31510.881 31510.881 -1402.026 -1402.026 74000 -17475.513 -17475.513 -17559.197 -17559.197 323.8668 323.8668 31486.853 31486.853 1202.1771 1202.1771 Loop time of 24.0527 on 1 procs for 1000 steps with 2000 atoms Performance: 3.592 ns/day, 6.681 hours/ns, 41.575 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.883 | 23.883 | 23.883 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052458 | 0.052458 | 0.052458 | 0.0 | 0.22 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10275 | 0.10275 | 0.10275 | 0.0 | 0.43 Other | | 0.01419 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940764 ave 940764 max 940764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940764 Ave neighs/atom = 470.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.671324381719, Press = -0.748432932049084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17475.513 -17475.513 -17559.197 -17559.197 323.8668 323.8668 31486.853 31486.853 1202.1771 1202.1771 75000 -17474.606 -17474.606 -17561.951 -17561.951 338.03311 338.03311 31496.323 31496.323 -13.638814 -13.638814 Loop time of 22.3456 on 1 procs for 1000 steps with 2000 atoms Performance: 3.867 ns/day, 6.207 hours/ns, 44.751 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.175 | 22.175 | 22.175 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050105 | 0.050105 | 0.050105 | 0.0 | 0.22 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.085346 | 0.085346 | 0.085346 | 0.0 | 0.38 Other | | 0.03479 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941734 ave 941734 max 941734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941734 Ave neighs/atom = 470.867 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.655285936741, Press = -0.118379171932967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17474.606 -17474.606 -17561.951 -17561.951 338.03311 338.03311 31496.323 31496.323 -13.638814 -13.638814 76000 -17476.077 -17476.077 -17560.537 -17560.537 326.87092 326.87092 31536.467 31536.467 -4112.4611 -4112.4611 Loop time of 25.2007 on 1 procs for 1000 steps with 2000 atoms Performance: 3.428 ns/day, 7.000 hours/ns, 39.681 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.991 | 24.991 | 24.991 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050211 | 0.050211 | 0.050211 | 0.0 | 0.20 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14542 | 0.14542 | 0.14542 | 0.0 | 0.58 Other | | 0.01398 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941134 ave 941134 max 941134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941134 Ave neighs/atom = 470.567 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.650792091846, Press = -1.06210162361614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17476.077 -17476.077 -17560.537 -17560.537 326.87092 326.87092 31536.467 31536.467 -4112.4611 -4112.4611 77000 -17474.425 -17474.425 -17559.474 -17559.474 329.14622 329.14622 31476.487 31476.487 2283.1136 2283.1136 Loop time of 23.3814 on 1 procs for 1000 steps with 2000 atoms Performance: 3.695 ns/day, 6.495 hours/ns, 42.769 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.19 | 23.19 | 23.19 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051968 | 0.051968 | 0.051968 | 0.0 | 0.22 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10565 | 0.10565 | 0.10565 | 0.0 | 0.45 Other | | 0.03412 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940184 ave 940184 max 940184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940184 Ave neighs/atom = 470.092 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.655122179378, Press = -1.34755083041647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17474.425 -17474.425 -17559.474 -17559.474 329.14622 329.14622 31476.487 31476.487 2283.1136 2283.1136 78000 -17472.02 -17472.02 -17558.655 -17558.655 335.2841 335.2841 31481.807 31481.807 1919.5692 1919.5692 Loop time of 24.122 on 1 procs for 1000 steps with 2000 atoms Performance: 3.582 ns/day, 6.701 hours/ns, 41.456 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.931 | 23.931 | 23.931 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069946 | 0.069946 | 0.069946 | 0.0 | 0.29 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1074 | 0.1074 | 0.1074 | 0.0 | 0.45 Other | | 0.01402 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942118 ave 942118 max 942118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942118 Ave neighs/atom = 471.059 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.677093804062, Press = 0.102614657795751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17472.02 -17472.02 -17558.655 -17558.655 335.2841 335.2841 31481.807 31481.807 1919.5692 1919.5692 79000 -17475.702 -17475.702 -17561.711 -17561.711 332.86581 332.86581 31510.658 31510.658 -1523.6037 -1523.6037 Loop time of 24.2676 on 1 procs for 1000 steps with 2000 atoms Performance: 3.560 ns/day, 6.741 hours/ns, 41.207 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.119 | 24.119 | 24.119 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050029 | 0.050029 | 0.050029 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.084607 | 0.084607 | 0.084607 | 0.0 | 0.35 Other | | 0.01399 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 943368 ave 943368 max 943368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943368 Ave neighs/atom = 471.684 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.700045529185, Press = -0.422566421330513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17475.702 -17475.702 -17561.711 -17561.711 332.86581 332.86581 31510.658 31510.658 -1523.6037 -1523.6037 80000 -17472.991 -17472.991 -17559.709 -17559.709 335.60529 335.60529 31504.07 31504.07 -537.21822 -537.21822 Loop time of 25.5613 on 1 procs for 1000 steps with 2000 atoms Performance: 3.380 ns/day, 7.100 hours/ns, 39.122 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.333 | 25.333 | 25.333 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069912 | 0.069912 | 0.069912 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14471 | 0.14471 | 0.14471 | 0.0 | 0.57 Other | | 0.01382 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940094 ave 940094 max 940094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940094 Ave neighs/atom = 470.047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.748957905556, Press = -0.700433044467988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17472.991 -17472.991 -17559.709 -17559.709 335.60529 335.60529 31504.07 31504.07 -537.21822 -537.21822 81000 -17476.441 -17476.441 -17562.35 -17562.35 332.4746 332.4746 31493.999 31493.999 150.37637 150.37637 Loop time of 24.3806 on 1 procs for 1000 steps with 2000 atoms Performance: 3.544 ns/day, 6.772 hours/ns, 41.016 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.191 | 24.191 | 24.191 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070294 | 0.070294 | 0.070294 | 0.0 | 0.29 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10496 | 0.10496 | 0.10496 | 0.0 | 0.43 Other | | 0.01405 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942494 ave 942494 max 942494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942494 Ave neighs/atom = 471.247 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.74271310728, Press = -0.804546460679357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17476.441 -17476.441 -17562.35 -17562.35 332.4746 332.4746 31493.999 31493.999 150.37637 150.37637 82000 -17469.685 -17469.685 -17557.423 -17557.423 339.55472 339.55472 31485.276 31485.276 1716.9672 1716.9672 Loop time of 23.5023 on 1 procs for 1000 steps with 2000 atoms Performance: 3.676 ns/day, 6.528 hours/ns, 42.549 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.313 | 23.313 | 23.313 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049985 | 0.049985 | 0.049985 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12495 | 0.12495 | 0.12495 | 0.0 | 0.53 Other | | 0.0141 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 939942 ave 939942 max 939942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939942 Ave neighs/atom = 469.971 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.751509647178, Press = -0.65100552493139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17469.685 -17469.685 -17557.423 -17557.423 339.55472 339.55472 31485.276 31485.276 1716.9672 1716.9672 83000 -17473.358 -17473.358 -17558.83 -17558.83 330.7857 330.7857 31477.386 31477.386 2304.9381 2304.9381 Loop time of 24.5391 on 1 procs for 1000 steps with 2000 atoms Performance: 3.521 ns/day, 6.816 hours/ns, 40.751 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.37 | 24.37 | 24.37 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05016 | 0.05016 | 0.05016 | 0.0 | 0.20 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10475 | 0.10475 | 0.10475 | 0.0 | 0.43 Other | | 0.01394 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 943220 ave 943220 max 943220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943220 Ave neighs/atom = 471.61 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.785465683122, Press = 0.40266129859993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17473.358 -17473.358 -17558.83 -17558.83 330.7857 330.7857 31477.386 31477.386 2304.9381 2304.9381 84000 -17470.893 -17470.893 -17558.485 -17558.485 338.99123 338.99123 31537.964 31537.964 -3884.1216 -3884.1216 Loop time of 25.0338 on 1 procs for 1000 steps with 2000 atoms Performance: 3.451 ns/day, 6.954 hours/ns, 39.946 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.885 | 24.885 | 24.885 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049963 | 0.049963 | 0.049963 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.084707 | 0.084707 | 0.084707 | 0.0 | 0.34 Other | | 0.01402 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942044 ave 942044 max 942044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942044 Ave neighs/atom = 471.022 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.780774614608, Press = -0.186742544574702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17470.893 -17470.893 -17558.485 -17558.485 338.99123 338.99123 31537.964 31537.964 -3884.1216 -3884.1216 85000 -17476.652 -17476.652 -17559.976 -17559.976 322.46978 322.46978 31505.801 31505.801 -937.24915 -937.24915 Loop time of 24.5614 on 1 procs for 1000 steps with 2000 atoms Performance: 3.518 ns/day, 6.823 hours/ns, 40.714 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.352 | 24.352 | 24.352 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070119 | 0.070119 | 0.070119 | 0.0 | 0.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12482 | 0.12482 | 0.12482 | 0.0 | 0.51 Other | | 0.01396 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 939328 ave 939328 max 939328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939328 Ave neighs/atom = 469.664 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.803656783704, Press = -0.866496267310838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17476.652 -17476.652 -17559.976 -17559.976 322.46978 322.46978 31505.801 31505.801 -937.24915 -937.24915 86000 -17479.112 -17479.112 -17562.786 -17562.786 323.82901 323.82901 31491.394 31491.394 358.24749 358.24749 Loop time of 23.047 on 1 procs for 1000 steps with 2000 atoms Performance: 3.749 ns/day, 6.402 hours/ns, 43.390 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.898 | 22.898 | 22.898 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050101 | 0.050101 | 0.050101 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.08489 | 0.08489 | 0.08489 | 0.0 | 0.37 Other | | 0.01401 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 938694 ave 938694 max 938694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 938694 Ave neighs/atom = 469.347 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.813482112418, Press = -0.756817579789834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17479.112 -17479.112 -17562.786 -17562.786 323.82901 323.82901 31491.394 31491.394 358.24749 358.24749 87000 -17472.108 -17472.108 -17560.767 -17560.767 343.12015 343.12015 31488.046 31488.046 1019.485 1019.485 Loop time of 21.103 on 1 procs for 1000 steps with 2000 atoms Performance: 4.094 ns/day, 5.862 hours/ns, 47.387 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.935 | 20.935 | 20.935 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050649 | 0.050649 | 0.050649 | 0.0 | 0.24 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10263 | 0.10263 | 0.10263 | 0.0 | 0.49 Other | | 0.01463 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942492 ave 942492 max 942492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942492 Ave neighs/atom = 471.246 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.802241851736, Press = -0.462151399729776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17472.108 -17472.108 -17560.767 -17560.767 343.12015 343.12015 31488.046 31488.046 1019.485 1019.485 88000 -17475.863 -17475.863 -17560.553 -17560.553 327.75997 327.75997 31507.342 31507.342 -1074.9947 -1074.9947 Loop time of 21.4783 on 1 procs for 1000 steps with 2000 atoms Performance: 4.023 ns/day, 5.966 hours/ns, 46.559 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.328 | 21.328 | 21.328 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051725 | 0.051725 | 0.051725 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.085036 | 0.085036 | 0.085036 | 0.0 | 0.40 Other | | 0.01386 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940606 ave 940606 max 940606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940606 Ave neighs/atom = 470.303 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.82563895136, Press = 0.389594185345123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17475.863 -17475.863 -17560.553 -17560.553 327.75997 327.75997 31507.342 31507.342 -1074.9947 -1074.9947 89000 -17474.209 -17474.209 -17560.612 -17560.612 334.38734 334.38734 31535.168 31535.168 -3954.5267 -3954.5267 Loop time of 21.8823 on 1 procs for 1000 steps with 2000 atoms Performance: 3.948 ns/day, 6.078 hours/ns, 45.699 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.693 | 21.693 | 21.693 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07022 | 0.07022 | 0.07022 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.084897 | 0.084897 | 0.084897 | 0.0 | 0.39 Other | | 0.03388 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940730 ave 940730 max 940730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940730 Ave neighs/atom = 470.365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.869268489766, Press = -0.854941221966318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17474.209 -17474.209 -17560.612 -17560.612 334.38734 334.38734 31535.168 31535.168 -3954.5267 -3954.5267 90000 -17476.395 -17476.395 -17562.99 -17562.99 335.13264 335.13264 31484.662 31484.662 1093.4373 1093.4373 Loop time of 21.3108 on 1 procs for 1000 steps with 2000 atoms Performance: 4.054 ns/day, 5.920 hours/ns, 46.924 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.131 | 21.131 | 21.131 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050595 | 0.050595 | 0.050595 | 0.0 | 0.24 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.11518 | 0.11518 | 0.11518 | 0.0 | 0.54 Other | | 0.0139 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 939134 ave 939134 max 939134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939134 Ave neighs/atom = 469.567 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.842182532067, Press = -0.82182468166932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17476.395 -17476.395 -17562.99 -17562.99 335.13264 335.13264 31484.662 31484.662 1093.4373 1093.4373 91000 -17473.827 -17473.827 -17559.499 -17559.499 331.56089 331.56089 31490.046 31490.046 953.81265 953.81265 Loop time of 25.1129 on 1 procs for 1000 steps with 2000 atoms Performance: 3.440 ns/day, 6.976 hours/ns, 39.820 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.857 | 24.857 | 24.857 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07067 | 0.07067 | 0.07067 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13157 | 0.13157 | 0.13157 | 0.0 | 0.52 Other | | 0.0539 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940718 ave 940718 max 940718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940718 Ave neighs/atom = 470.359 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.838148055653, Press = -0.297624318732427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17473.827 -17473.827 -17559.499 -17559.499 331.56089 331.56089 31490.046 31490.046 953.81265 953.81265 92000 -17475.458 -17475.458 -17560.546 -17560.546 329.29648 329.29648 31506.474 31506.474 -863.62185 -863.62185 Loop time of 32.194 on 1 procs for 1000 steps with 2000 atoms Performance: 2.684 ns/day, 8.943 hours/ns, 31.062 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.944 | 31.944 | 31.944 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050492 | 0.050492 | 0.050492 | 0.0 | 0.16 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.18503 | 0.18503 | 0.18503 | 0.0 | 0.57 Other | | 0.01395 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940060 ave 940060 max 940060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940060 Ave neighs/atom = 470.03 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.842971188874, Press = -0.345439043538233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17475.458 -17475.458 -17560.546 -17560.546 329.29648 329.29648 31506.474 31506.474 -863.62185 -863.62185 93000 -17472.164 -17472.164 -17559.453 -17559.453 337.81685 337.81685 31520.098 31520.098 -2118.2939 -2118.2939 Loop time of 28.4769 on 1 procs for 1000 steps with 2000 atoms Performance: 3.034 ns/day, 7.910 hours/ns, 35.116 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.288 | 28.288 | 28.288 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050515 | 0.050515 | 0.050515 | 0.0 | 0.18 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12474 | 0.12474 | 0.12474 | 0.0 | 0.44 Other | | 0.014 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942892 ave 942892 max 942892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942892 Ave neighs/atom = 471.446 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.870622871394, Press = -1.05955194898336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17472.164 -17472.164 -17559.453 -17559.453 337.81685 337.81685 31520.098 31520.098 -2118.2939 -2118.2939 94000 -17475.006 -17475.006 -17560.757 -17560.757 331.86507 331.86507 31467.891 31467.891 3188.2109 3188.2109 Loop time of 32.3137 on 1 procs for 1000 steps with 2000 atoms Performance: 2.674 ns/day, 8.976 hours/ns, 30.947 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.941 | 31.941 | 31.941 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11095 | 0.11095 | 0.11095 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22731 | 0.22731 | 0.22731 | 0.0 | 0.70 Other | | 0.03405 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940530 ave 940530 max 940530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940530 Ave neighs/atom = 470.265 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.874487554815, Press = -0.898514336735021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17475.006 -17475.006 -17560.757 -17560.757 331.86507 331.86507 31467.891 31467.891 3188.2109 3188.2109 95000 -17475.784 -17475.784 -17562.68 -17562.68 336.29719 336.29719 31473.474 31473.474 2289.5903 2289.5903 Loop time of 28.266 on 1 procs for 1000 steps with 2000 atoms Performance: 3.057 ns/day, 7.852 hours/ns, 35.378 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.096 | 28.096 | 28.096 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070335 | 0.070335 | 0.070335 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.085323 | 0.085323 | 0.085323 | 0.0 | 0.30 Other | | 0.01389 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 946170 ave 946170 max 946170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946170 Ave neighs/atom = 473.085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.909823417097, Press = 0.189568307259556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17475.784 -17475.784 -17562.68 -17562.68 336.29719 336.29719 31473.474 31473.474 2289.5903 2289.5903 96000 -17471.259 -17471.259 -17559.929 -17559.929 343.16145 343.16145 31522.132 31522.132 -2308.6636 -2308.6636 Loop time of 26.8552 on 1 procs for 1000 steps with 2000 atoms Performance: 3.217 ns/day, 7.460 hours/ns, 37.237 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.686 | 26.686 | 26.686 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050695 | 0.050695 | 0.050695 | 0.0 | 0.19 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.10478 | 0.10478 | 0.10478 | 0.0 | 0.39 Other | | 0.01412 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942184 ave 942184 max 942184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942184 Ave neighs/atom = 471.092 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.924280890266, Press = -0.388068590760221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17471.259 -17471.259 -17559.929 -17559.929 343.16145 343.16145 31522.132 31522.132 -2308.6636 -2308.6636 97000 -17474.782 -17474.782 -17562.094 -17562.094 337.9095 337.9095 31504.816 31504.816 -881.09929 -881.09929 Loop time of 27.27 on 1 procs for 1000 steps with 2000 atoms Performance: 3.168 ns/day, 7.575 hours/ns, 36.670 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.061 | 27.061 | 27.061 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090428 | 0.090428 | 0.090428 | 0.0 | 0.33 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.105 | 0.105 | 0.105 | 0.0 | 0.39 Other | | 0.01388 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941490 ave 941490 max 941490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941490 Ave neighs/atom = 470.745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.934423264408, Press = -0.582992989917027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17474.782 -17474.782 -17562.094 -17562.094 337.9095 337.9095 31504.816 31504.816 -881.09929 -881.09929 98000 -17476.198 -17476.198 -17560.97 -17560.97 328.07666 328.07666 31499.778 31499.778 -313.67271 -313.67271 Loop time of 25.9039 on 1 procs for 1000 steps with 2000 atoms Performance: 3.335 ns/day, 7.196 hours/ns, 38.604 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.695 | 25.695 | 25.695 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070381 | 0.070381 | 0.070381 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12459 | 0.12459 | 0.12459 | 0.0 | 0.48 Other | | 0.01384 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941768 ave 941768 max 941768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941768 Ave neighs/atom = 470.884 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.946377117186, Press = -0.620687438855262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -17476.198 -17476.198 -17560.97 -17560.97 328.07666 328.07666 31499.778 31499.778 -313.67271 -313.67271 99000 -17475.154 -17475.154 -17561.631 -17561.631 334.67549 334.67549 31501.696 31501.696 -460.795 -460.795 Loop time of 25.5636 on 1 procs for 1000 steps with 2000 atoms Performance: 3.380 ns/day, 7.101 hours/ns, 39.118 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.354 | 25.354 | 25.354 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11043 | 0.11043 | 0.11043 | 0.0 | 0.43 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.085414 | 0.085414 | 0.085414 | 0.0 | 0.33 Other | | 0.01388 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941964 ave 941964 max 941964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941964 Ave neighs/atom = 470.982 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.944674439254, Press = -0.649173119274446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -17475.154 -17475.154 -17561.631 -17561.631 334.67549 334.67549 31501.696 31501.696 -460.795 -460.795 100000 -17470.12 -17470.12 -17560.201 -17560.201 348.61968 348.61968 31499.074 31499.074 115.00663 115.00663 Loop time of 28.6266 on 1 procs for 1000 steps with 2000 atoms Performance: 3.018 ns/day, 7.952 hours/ns, 34.933 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.479 | 28.479 | 28.479 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049694 | 0.049694 | 0.049694 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.084133 | 0.084133 | 0.084133 | 0.0 | 0.29 Other | | 0.01377 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941980 ave 941980 max 941980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941980 Ave neighs/atom = 470.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.979194697587, Press = -0.497103669543789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -17470.12 -17470.12 -17560.201 -17560.201 348.61968 348.61968 31499.074 31499.074 115.00663 115.00663 101000 -17476.125 -17476.125 -17561.287 -17561.287 329.58871 329.58871 31507.141 31507.141 -993.86356 -993.86356 Loop time of 27.4174 on 1 procs for 1000 steps with 2000 atoms Performance: 3.151 ns/day, 7.616 hours/ns, 36.473 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.168 | 27.168 | 27.168 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070361 | 0.070361 | 0.070361 | 0.0 | 0.26 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.14478 | 0.14478 | 0.14478 | 0.0 | 0.53 Other | | 0.034 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 943872 ave 943872 max 943872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943872 Ave neighs/atom = 471.936 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.986032706618, Press = -0.456661496758906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -17476.125 -17476.125 -17561.287 -17561.287 329.58871 329.58871 31507.141 31507.141 -993.86356 -993.86356 102000 -17474.012 -17474.012 -17561.405 -17561.405 338.21976 338.21976 31524.43 31524.43 -2869.6445 -2869.6445 Loop time of 27.7204 on 1 procs for 1000 steps with 2000 atoms Performance: 3.117 ns/day, 7.700 hours/ns, 36.074 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.534 | 27.534 | 27.534 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067444 | 0.067444 | 0.067444 | 0.0 | 0.24 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.10445 | 0.10445 | 0.10445 | 0.0 | 0.38 Other | | 0.01415 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941314 ave 941314 max 941314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941314 Ave neighs/atom = 470.657 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.96821068032, Press = -0.786404701737595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -17474.012 -17474.012 -17561.405 -17561.405 338.21976 338.21976 31524.43 31524.43 -2869.6445 -2869.6445 103000 -17478.042 -17478.042 -17562.402 -17562.402 326.48179 326.48179 31483.918 31483.918 1198.4925 1198.4925 Loop time of 29.4177 on 1 procs for 1000 steps with 2000 atoms Performance: 2.937 ns/day, 8.172 hours/ns, 33.993 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.209 | 29.209 | 29.209 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090206 | 0.090206 | 0.090206 | 0.0 | 0.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10442 | 0.10442 | 0.10442 | 0.0 | 0.35 Other | | 0.01394 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942094 ave 942094 max 942094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942094 Ave neighs/atom = 471.047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.943181928784, Press = -1.10420185197571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -17478.042 -17478.042 -17562.402 -17562.402 326.48179 326.48179 31483.918 31483.918 1198.4925 1198.4925 104000 -17474.842 -17474.842 -17560.782 -17560.782 332.5967 332.5967 31455.092 31455.092 4489.5598 4489.5598 Loop time of 31.1405 on 1 procs for 1000 steps with 2000 atoms Performance: 2.775 ns/day, 8.650 hours/ns, 32.113 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.841 | 30.841 | 30.841 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090726 | 0.090726 | 0.090726 | 0.0 | 0.29 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.19506 | 0.19506 | 0.19506 | 0.0 | 0.63 Other | | 0.01406 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941588 ave 941588 max 941588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941588 Ave neighs/atom = 470.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.939880222141, Press = -0.345875507571324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -17474.842 -17474.842 -17560.782 -17560.782 332.5967 332.5967 31455.092 31455.092 4489.5598 4489.5598 105000 -17474.91 -17474.91 -17559.866 -17559.866 328.78519 328.78519 31491.076 31491.076 729.46801 729.46801 Loop time of 29.5512 on 1 procs for 1000 steps with 2000 atoms Performance: 2.924 ns/day, 8.209 hours/ns, 33.840 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.259 | 29.259 | 29.259 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09314 | 0.09314 | 0.09314 | 0.0 | 0.32 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.18457 | 0.18457 | 0.18457 | 0.0 | 0.62 Other | | 0.01399 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944820 ave 944820 max 944820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944820 Ave neighs/atom = 472.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" 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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 31497.1883493253 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0