# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.589836478233337*${_u_distance} variable latticeconst_converted equal 3.589836478233337*1 lattice fcc ${latticeconst_converted} lattice fcc 3.58983647823334 Lattice spacing in x,y,z = 3.58984 3.58984 3.58984 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.8984 35.8984 35.8984) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000335932 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 46261.956833336 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 46261.956833336/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 46261.956833336/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 46261.956833336/(1*1*${_u_distance}) variable V0_metal equal 46261.956833336/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 46261.956833336*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 46261.956833336 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13926.945 -13926.945 -14068.139 -14068.139 273.15 273.15 46261.957 46261.957 3259.9541 3259.9541 1000 -13771.279 -13771.279 -13916.219 -13916.219 280.39679 280.39679 47119.213 47119.213 -1616.0332 -1616.0332 Loop time of 79.2967 on 1 procs for 1000 steps with 4000 atoms Performance: 1.090 ns/day, 22.027 hours/ns, 12.611 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.844 | 78.844 | 78.844 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1301 | 0.1301 | 0.1301 | 0.0 | 0.16 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.28218 | 0.28218 | 0.28218 | 0.0 | 0.36 Other | | 0.04057 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13771.279 -13771.279 -13916.219 -13916.219 280.39679 280.39679 47119.213 47119.213 -1616.0332 -1616.0332 2000 -13785.658 -13785.658 -13925.543 -13925.543 270.6183 270.6183 46997.058 46997.058 565.55356 565.55356 Loop time of 83.1862 on 1 procs for 1000 steps with 4000 atoms Performance: 1.039 ns/day, 23.107 hours/ns, 12.021 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.591 | 82.591 | 82.591 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15407 | 0.15407 | 0.15407 | 0.0 | 0.19 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.38047 | 0.38047 | 0.38047 | 0.0 | 0.46 Other | | 0.06041 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608232 ave 608232 max 608232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608232 Ave neighs/atom = 152.058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13785.658 -13785.658 -13925.543 -13925.543 270.6183 270.6183 46997.058 46997.058 565.55356 565.55356 3000 -13778.152 -13778.152 -13917.962 -13917.962 270.47067 270.47067 47077.942 47077.942 -717.09454 -717.09454 Loop time of 81.1228 on 1 procs for 1000 steps with 4000 atoms Performance: 1.065 ns/day, 22.534 hours/ns, 12.327 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.668 | 80.668 | 80.668 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0612 | 0.0612 | 0.0612 | 0.0 | 0.08 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.37309 | 0.37309 | 0.37309 | 0.0 | 0.46 Other | | 0.02059 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610840 ave 610840 max 610840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610840 Ave neighs/atom = 152.71 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13778.152 -13778.152 -13917.962 -13917.962 270.47067 270.47067 47077.942 47077.942 -717.09454 -717.09454 4000 -13783.479 -13783.479 -13923.332 -13923.332 270.55553 270.55553 46973.29 46973.29 1490.0597 1490.0597 Loop time of 91.729 on 1 procs for 1000 steps with 4000 atoms Performance: 0.942 ns/day, 25.480 hours/ns, 10.902 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.199 | 91.199 | 91.199 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16758 | 0.16758 | 0.16758 | 0.0 | 0.18 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.32215 | 0.32215 | 0.32215 | 0.0 | 0.35 Other | | 0.04042 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608674 ave 608674 max 608674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608674 Ave neighs/atom = 152.168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13783.479 -13783.479 -13923.332 -13923.332 270.55553 270.55553 46973.29 46973.29 1490.0597 1490.0597 5000 -13781.004 -13781.004 -13920.846 -13920.846 270.53513 270.53513 47060.582 47060.582 -677.91541 -677.91541 Loop time of 94.5648 on 1 procs for 1000 steps with 4000 atoms Performance: 0.914 ns/day, 26.268 hours/ns, 10.575 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.944 | 93.944 | 93.944 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1272 | 0.1272 | 0.1272 | 0.0 | 0.13 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.47358 | 0.47358 | 0.47358 | 0.0 | 0.50 Other | | 0.02045 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612196 ave 612196 max 612196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612196 Ave neighs/atom = 153.049 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.830704006367, Press = 499.734921221711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13781.004 -13781.004 -13920.846 -13920.846 270.53513 270.53513 47060.582 47060.582 -677.91541 -677.91541 6000 -13781.086 -13781.086 -13922.77 -13922.77 274.09762 274.09762 46999.835 46999.835 852.57201 852.57201 Loop time of 96.253 on 1 procs for 1000 steps with 4000 atoms Performance: 0.898 ns/day, 26.737 hours/ns, 10.389 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.581 | 95.581 | 95.581 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13101 | 0.13101 | 0.13101 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4774 | 0.4774 | 0.4774 | 0.0 | 0.50 Other | | 0.0633 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609550 ave 609550 max 609550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609550 Ave neighs/atom = 152.387 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.850371683593, Press = 16.084943029876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13781.086 -13781.086 -13922.77 -13922.77 274.09762 274.09762 46999.835 46999.835 852.57201 852.57201 7000 -13782.741 -13782.741 -13925.452 -13925.452 276.08505 276.08505 47063.082 47063.082 -1249.1544 -1249.1544 Loop time of 91.994 on 1 procs for 1000 steps with 4000 atoms Performance: 0.939 ns/day, 25.554 hours/ns, 10.870 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.495 | 91.495 | 91.495 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090286 | 0.090286 | 0.090286 | 0.0 | 0.10 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34799 | 0.34799 | 0.34799 | 0.0 | 0.38 Other | | 0.06036 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610756 ave 610756 max 610756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610756 Ave neighs/atom = 152.689 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.092928137633, Press = 18.7462654631455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13782.741 -13782.741 -13925.452 -13925.452 276.08505 276.08505 47063.082 47063.082 -1249.1544 -1249.1544 8000 -13778.538 -13778.538 -13920.798 -13920.798 275.21297 275.21297 47007.979 47007.979 911.0997 911.0997 Loop time of 92.166 on 1 procs for 1000 steps with 4000 atoms Performance: 0.937 ns/day, 25.602 hours/ns, 10.850 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.598 | 91.598 | 91.598 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090824 | 0.090824 | 0.090824 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43662 | 0.43662 | 0.43662 | 0.0 | 0.47 Other | | 0.0404 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608766 ave 608766 max 608766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608766 Ave neighs/atom = 152.191 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.027496298688, Press = 7.08698873919955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13778.538 -13778.538 -13920.798 -13920.798 275.21297 275.21297 47007.979 47007.979 911.0997 911.0997 9000 -13782.471 -13782.471 -13920.266 -13920.266 266.57377 266.57377 47057.76 47057.76 -517.12217 -517.12217 Loop time of 91.9829 on 1 procs for 1000 steps with 4000 atoms Performance: 0.939 ns/day, 25.551 hours/ns, 10.872 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.433 | 91.433 | 91.433 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13115 | 0.13115 | 0.13115 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39888 | 0.39888 | 0.39888 | 0.0 | 0.43 Other | | 0.0203 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610392 ave 610392 max 610392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610392 Ave neighs/atom = 152.598 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.021525472765, Press = 7.05939424161485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13782.471 -13782.471 -13920.266 -13920.266 266.57377 266.57377 47057.76 47057.76 -517.12217 -517.12217 10000 -13780.482 -13780.482 -13923.834 -13923.834 277.32465 277.32465 46985.815 46985.815 1156.5573 1156.5573 Loop time of 90.7466 on 1 procs for 1000 steps with 4000 atoms Performance: 0.952 ns/day, 25.207 hours/ns, 11.020 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.228 | 90.228 | 90.228 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090908 | 0.090908 | 0.090908 | 0.0 | 0.10 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.38754 | 0.38754 | 0.38754 | 0.0 | 0.43 Other | | 0.04043 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609024 ave 609024 max 609024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609024 Ave neighs/atom = 152.256 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.968893498649, Press = 7.10139668946272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13780.482 -13780.482 -13923.834 -13923.834 277.32465 277.32465 46985.815 46985.815 1156.5573 1156.5573 11000 -13783.535 -13783.535 -13924.658 -13924.658 273.01072 273.01072 47072.287 47072.287 -1406.1201 -1406.1201 Loop time of 91.2661 on 1 procs for 1000 steps with 4000 atoms Performance: 0.947 ns/day, 25.352 hours/ns, 10.957 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.778 | 90.778 | 90.778 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15096 | 0.15096 | 0.15096 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29682 | 0.29682 | 0.29682 | 0.0 | 0.33 Other | | 0.04031 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611476 ave 611476 max 611476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611476 Ave neighs/atom = 152.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.636707188467, Press = -0.393133935667281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13783.535 -13783.535 -13924.658 -13924.658 273.01072 273.01072 47072.287 47072.287 -1406.1201 -1406.1201 12000 -13781.262 -13781.262 -13923.531 -13923.531 275.22953 275.22953 46974.466 46974.466 1499.353 1499.353 Loop time of 88.8332 on 1 procs for 1000 steps with 4000 atoms Performance: 0.973 ns/day, 24.676 hours/ns, 11.257 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.338 | 88.338 | 88.338 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10854 | 0.10854 | 0.10854 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34598 | 0.34598 | 0.34598 | 0.0 | 0.39 Other | | 0.04033 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608678 ave 608678 max 608678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608678 Ave neighs/atom = 152.169 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.662673965481, Press = 7.70222157680132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13781.262 -13781.262 -13923.531 -13923.531 275.22953 275.22953 46974.466 46974.466 1499.353 1499.353 13000 -13781.757 -13781.757 -13922.055 -13922.055 271.41697 271.41697 47087.571 47087.571 -1541.358 -1541.358 Loop time of 87.0072 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.169 hours/ns, 11.493 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.449 | 86.449 | 86.449 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13068 | 0.13068 | 0.13068 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40701 | 0.40701 | 0.40701 | 0.0 | 0.47 Other | | 0.02029 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611454 ave 611454 max 611454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611454 Ave neighs/atom = 152.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.447187943643, Press = 0.918775847526545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13781.757 -13781.757 -13922.055 -13922.055 271.41697 271.41697 47087.571 47087.571 -1541.358 -1541.358 14000 -13784.113 -13784.113 -13924.323 -13924.323 271.24557 271.24557 46971.715 46971.715 1451.3563 1451.3563 Loop time of 85.989 on 1 procs for 1000 steps with 4000 atoms Performance: 1.005 ns/day, 23.886 hours/ns, 11.629 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.47 | 85.47 | 85.47 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1311 | 0.1311 | 0.1311 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34738 | 0.34738 | 0.34738 | 0.0 | 0.40 Other | | 0.04039 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608332 ave 608332 max 608332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608332 Ave neighs/atom = 152.083 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.53635930709, Press = 4.85513783604905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13784.113 -13784.113 -13924.323 -13924.323 271.24557 271.24557 46971.715 46971.715 1451.3563 1451.3563 15000 -13779.13 -13779.13 -13921.182 -13921.182 274.80875 274.80875 47073.2 47073.2 -1040.6889 -1040.6889 Loop time of 88.6469 on 1 procs for 1000 steps with 4000 atoms Performance: 0.975 ns/day, 24.624 hours/ns, 11.281 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.998 | 87.998 | 87.998 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13051 | 0.13051 | 0.13051 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43761 | 0.43761 | 0.43761 | 0.0 | 0.49 Other | | 0.0807 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611442 ave 611442 max 611442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611442 Ave neighs/atom = 152.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.729020474382, Press = 2.17084646153731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13779.13 -13779.13 -13921.182 -13921.182 274.80875 274.80875 47073.2 47073.2 -1040.6889 -1040.6889 16000 -13783.945 -13783.945 -13923.718 -13923.718 270.40086 270.40086 47015.054 47015.054 259.41623 259.41623 Loop time of 86.8451 on 1 procs for 1000 steps with 4000 atoms Performance: 0.995 ns/day, 24.124 hours/ns, 11.515 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.296 | 86.296 | 86.296 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17126 | 0.17126 | 0.17126 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35735 | 0.35735 | 0.35735 | 0.0 | 0.41 Other | | 0.02049 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608940 ave 608940 max 608940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608940 Ave neighs/atom = 152.235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.676892807109, Press = 2.74753067158241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13783.945 -13783.945 -13923.718 -13923.718 270.40086 270.40086 47015.054 47015.054 259.41623 259.41623 17000 -13778.373 -13778.373 -13922.131 -13922.131 278.11086 278.11086 47036.394 47036.394 -46.974924 -46.974924 Loop time of 89.0629 on 1 procs for 1000 steps with 4000 atoms Performance: 0.970 ns/day, 24.740 hours/ns, 11.228 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.611 | 88.611 | 88.611 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051418 | 0.051418 | 0.051418 | 0.0 | 0.06 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34037 | 0.34037 | 0.34037 | 0.0 | 0.38 Other | | 0.06031 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610130 ave 610130 max 610130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610130 Ave neighs/atom = 152.532 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.651137463649, Press = 1.97859000339053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13778.373 -13778.373 -13922.131 -13922.131 278.11086 278.11086 47036.394 47036.394 -46.974924 -46.974924 18000 -13784.686 -13784.686 -13924.747 -13924.747 270.95747 270.95747 47025.326 47025.326 -148.6331 -148.6331 Loop time of 86.264 on 1 procs for 1000 steps with 4000 atoms Performance: 1.002 ns/day, 23.962 hours/ns, 11.592 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.736 | 85.736 | 85.736 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13094 | 0.13094 | 0.13094 | 0.0 | 0.15 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33635 | 0.33635 | 0.33635 | 0.0 | 0.39 Other | | 0.06025 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609540 ave 609540 max 609540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609540 Ave neighs/atom = 152.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.645446128612, Press = 1.99028884469201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13784.686 -13784.686 -13924.747 -13924.747 270.95747 270.95747 47025.326 47025.326 -148.6331 -148.6331 19000 -13779.147 -13779.147 -13920.821 -13920.821 274.07739 274.07739 47035.722 47035.722 69.766981 69.766981 Loop time of 81.4174 on 1 procs for 1000 steps with 4000 atoms Performance: 1.061 ns/day, 22.616 hours/ns, 12.282 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.804 | 80.804 | 80.804 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15123 | 0.15123 | 0.15123 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42142 | 0.42142 | 0.42142 | 0.0 | 0.52 Other | | 0.04053 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610064 ave 610064 max 610064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610064 Ave neighs/atom = 152.516 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.591830024955, Press = 1.03722792771155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13779.147 -13779.147 -13920.821 -13920.821 274.07739 274.07739 47035.722 47035.722 69.766981 69.766981 20000 -13783.487 -13783.487 -13923.226 -13923.226 270.33417 270.33417 47046.625 47046.625 -598.79623 -598.79623 Loop time of 80.7159 on 1 procs for 1000 steps with 4000 atoms Performance: 1.070 ns/day, 22.421 hours/ns, 12.389 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.038 | 80.038 | 80.038 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14891 | 0.14891 | 0.14891 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47834 | 0.47834 | 0.47834 | 0.0 | 0.59 Other | | 0.05056 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610454 ave 610454 max 610454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610454 Ave neighs/atom = 152.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.579361169642, Press = 2.20368335931294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13783.487 -13783.487 -13923.226 -13923.226 270.33417 270.33417 47046.625 47046.625 -598.79623 -598.79623 21000 -13780.361 -13780.361 -13922.756 -13922.756 275.47311 275.47311 46999.896 46999.896 852.61383 852.61383 Loop time of 73.2525 on 1 procs for 1000 steps with 4000 atoms Performance: 1.179 ns/day, 20.348 hours/ns, 13.651 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.704 | 72.704 | 72.704 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13076 | 0.13076 | 0.13076 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3767 | 0.3767 | 0.3767 | 0.0 | 0.51 Other | | 0.04051 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609700 ave 609700 max 609700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609700 Ave neighs/atom = 152.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.620827207126, Press = 0.93382174905006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13780.361 -13780.361 -13922.756 -13922.756 275.47311 275.47311 46999.896 46999.896 852.61383 852.61383 22000 -13781.58 -13781.58 -13924.497 -13924.497 276.48261 276.48261 47085.925 47085.925 -1765.3408 -1765.3408 Loop time of 72.3077 on 1 procs for 1000 steps with 4000 atoms Performance: 1.195 ns/day, 20.085 hours/ns, 13.830 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.71 | 71.71 | 71.71 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082265 | 0.082265 | 0.082265 | 0.0 | 0.11 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.46402 | 0.46402 | 0.46402 | 0.0 | 0.64 Other | | 0.05085 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611042 ave 611042 max 611042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611042 Ave neighs/atom = 152.761 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.570047076127, Press = 2.28424700400176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13781.58 -13781.58 -13924.497 -13924.497 276.48261 276.48261 47085.925 47085.925 -1765.3408 -1765.3408 23000 -13779.347 -13779.347 -13923.386 -13923.386 278.6517 278.6517 46984.532 46984.532 1229.1257 1229.1257 Loop time of 74.1946 on 1 procs for 1000 steps with 4000 atoms Performance: 1.165 ns/day, 20.610 hours/ns, 13.478 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.579 | 73.579 | 73.579 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14033 | 0.14033 | 0.14033 | 0.0 | 0.19 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.45497 | 0.45497 | 0.45497 | 0.0 | 0.61 Other | | 0.02021 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608636 ave 608636 max 608636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608636 Ave neighs/atom = 152.159 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.682053475616, Press = 0.865190706304907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13779.347 -13779.347 -13923.386 -13923.386 278.6517 278.6517 46984.532 46984.532 1229.1257 1229.1257 24000 -13783.673 -13783.673 -13921.858 -13921.858 267.32834 267.32834 47092.145 47092.145 -1679.2666 -1679.2666 Loop time of 77.6055 on 1 procs for 1000 steps with 4000 atoms Performance: 1.113 ns/day, 21.557 hours/ns, 12.886 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.087 | 77.087 | 77.087 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11089 | 0.11089 | 0.11089 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36731 | 0.36731 | 0.36731 | 0.0 | 0.47 Other | | 0.04039 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611818 ave 611818 max 611818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611818 Ave neighs/atom = 152.954 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.777280295788, Press = 1.56686654989554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13783.673 -13783.673 -13921.858 -13921.858 267.32834 267.32834 47092.145 47092.145 -1679.2666 -1679.2666 25000 -13784.038 -13784.038 -13923.711 -13923.711 270.20675 270.20675 46954.838 46954.838 1911.2628 1911.2628 Loop time of 76.3174 on 1 procs for 1000 steps with 4000 atoms Performance: 1.132 ns/day, 21.199 hours/ns, 13.103 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.902 | 75.902 | 75.902 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060022 | 0.060022 | 0.060022 | 0.0 | 0.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31525 | 0.31525 | 0.31525 | 0.0 | 0.41 Other | | 0.03993 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608480 ave 608480 max 608480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608480 Ave neighs/atom = 152.12 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.834555812774, Press = 0.781815734550467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13784.038 -13784.038 -13923.711 -13923.711 270.20675 270.20675 46954.838 46954.838 1911.2628 1911.2628 26000 -13778.998 -13778.998 -13919.733 -13919.733 272.26307 272.26307 47073.181 47073.181 -815.31007 -815.31007 Loop time of 76.0613 on 1 procs for 1000 steps with 4000 atoms Performance: 1.136 ns/day, 21.128 hours/ns, 13.147 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.545 | 75.545 | 75.545 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11033 | 0.11033 | 0.11033 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38567 | 0.38567 | 0.38567 | 0.0 | 0.51 Other | | 0.02015 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612526 ave 612526 max 612526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612526 Ave neighs/atom = 153.131 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.851531460191, Press = 1.25575343359853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13778.998 -13778.998 -13919.733 -13919.733 272.26307 272.26307 47073.181 47073.181 -815.31007 -815.31007 27000 -13785.071 -13785.071 -13922.927 -13922.927 266.69105 266.69105 47004.843 47004.843 612.89683 612.89683 Loop time of 74.4925 on 1 procs for 1000 steps with 4000 atoms Performance: 1.160 ns/day, 20.692 hours/ns, 13.424 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.005 | 74.005 | 74.005 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070454 | 0.070454 | 0.070454 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35686 | 0.35686 | 0.35686 | 0.0 | 0.48 Other | | 0.06032 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609226 ave 609226 max 609226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609226 Ave neighs/atom = 152.306 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.842080305778, Press = 0.181343431137986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13785.071 -13785.071 -13922.927 -13922.927 266.69105 266.69105 47004.843 47004.843 612.89683 612.89683 28000 -13779.193 -13779.193 -13922.725 -13922.725 277.6734 277.6734 47071.623 47071.623 -1047.8077 -1047.8077 Loop time of 72.5607 on 1 procs for 1000 steps with 4000 atoms Performance: 1.191 ns/day, 20.156 hours/ns, 13.782 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.052 | 72.052 | 72.052 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11065 | 0.11065 | 0.11065 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3372 | 0.3372 | 0.3372 | 0.0 | 0.46 Other | | 0.06035 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610950 ave 610950 max 610950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610950 Ave neighs/atom = 152.738 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.810652336965, Press = 0.764202616260715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13779.193 -13779.193 -13922.725 -13922.725 277.6734 277.6734 47071.623 47071.623 -1047.8077 -1047.8077 29000 -13779.229 -13779.229 -13922.273 -13922.273 276.72788 276.72788 46971.648 46971.648 1698.4069 1698.4069 Loop time of 72.3111 on 1 procs for 1000 steps with 4000 atoms Performance: 1.195 ns/day, 20.086 hours/ns, 13.829 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.913 | 71.913 | 71.913 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1006 | 0.1006 | 0.1006 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25714 | 0.25714 | 0.25714 | 0.0 | 0.36 Other | | 0.04029 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609058 ave 609058 max 609058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609058 Ave neighs/atom = 152.264 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.763409625274, Press = 1.26863784694207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13779.229 -13779.229 -13922.273 -13922.273 276.72788 276.72788 46971.648 46971.648 1698.4069 1698.4069 30000 -13782.212 -13782.212 -13926.153 -13926.153 278.46424 278.46424 47107.174 47107.174 -2526.5274 -2526.5274 Loop time of 71.0115 on 1 procs for 1000 steps with 4000 atoms Performance: 1.217 ns/day, 19.725 hours/ns, 14.082 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.403 | 70.403 | 70.403 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11046 | 0.11046 | 0.11046 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45784 | 0.45784 | 0.45784 | 0.0 | 0.64 Other | | 0.04053 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612096 ave 612096 max 612096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612096 Ave neighs/atom = 153.024 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.707153755237, Press = 0.550421066421616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13782.212 -13782.212 -13926.153 -13926.153 278.46424 278.46424 47107.174 47107.174 -2526.5274 -2526.5274 31000 -13781.773 -13781.773 -13925.12 -13925.12 277.31404 277.31404 46962.457 46962.457 1605.5953 1605.5953 Loop time of 78.1347 on 1 procs for 1000 steps with 4000 atoms Performance: 1.106 ns/day, 21.704 hours/ns, 12.798 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.556 | 77.556 | 77.556 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20138 | 0.20138 | 0.20138 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.297 | 0.297 | 0.297 | 0.0 | 0.38 Other | | 0.08047 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607622 ave 607622 max 607622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607622 Ave neighs/atom = 151.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.726521415526, Press = 1.36176402092814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13781.773 -13781.773 -13925.12 -13925.12 277.31404 277.31404 46962.457 46962.457 1605.5953 1605.5953 32000 -13782.92 -13782.92 -13922.584 -13922.584 270.18956 270.18956 47066.533 47066.533 -1026.9686 -1026.9686 Loop time of 83.2792 on 1 procs for 1000 steps with 4000 atoms Performance: 1.037 ns/day, 23.133 hours/ns, 12.008 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.792 | 82.792 | 82.792 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11054 | 0.11054 | 0.11054 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33614 | 0.33614 | 0.33614 | 0.0 | 0.40 Other | | 0.04031 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612032 ave 612032 max 612032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612032 Ave neighs/atom = 153.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.653064163514, Press = 0.97100794635672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13782.92 -13782.92 -13922.584 -13922.584 270.18956 270.18956 47066.533 47066.533 -1026.9686 -1026.9686 33000 -13783.244 -13783.244 -13924.721 -13924.721 273.69786 273.69786 47002.908 47002.908 531.3246 531.3246 Loop time of 78.9964 on 1 procs for 1000 steps with 4000 atoms Performance: 1.094 ns/day, 21.943 hours/ns, 12.659 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.479 | 78.479 | 78.479 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16068 | 0.16068 | 0.16068 | 0.0 | 0.20 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.28661 | 0.28661 | 0.28661 | 0.0 | 0.36 Other | | 0.07033 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609364 ave 609364 max 609364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609364 Ave neighs/atom = 152.341 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.695384790029, Press = 1.11757553070689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13783.244 -13783.244 -13924.721 -13924.721 273.69786 273.69786 47002.908 47002.908 531.3246 531.3246 34000 -13778.739 -13778.739 -13922.954 -13922.954 278.99471 278.99471 47069.816 47069.816 -1082.1717 -1082.1717 Loop time of 75.0496 on 1 procs for 1000 steps with 4000 atoms Performance: 1.151 ns/day, 20.847 hours/ns, 13.325 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.742 | 74.742 | 74.742 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05042 | 0.05042 | 0.05042 | 0.0 | 0.07 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.23711 | 0.23711 | 0.23711 | 0.0 | 0.32 Other | | 0.02007 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610548 ave 610548 max 610548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610548 Ave neighs/atom = 152.637 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.708350051497, Press = 0.384120342025437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13778.739 -13778.739 -13922.954 -13922.954 278.99471 278.99471 47069.816 47069.816 -1082.1717 -1082.1717 35000 -13781.243 -13781.243 -13921.016 -13921.016 270.40061 270.40061 46980.805 46980.805 1563.2911 1563.2911 Loop time of 72.2668 on 1 procs for 1000 steps with 4000 atoms Performance: 1.196 ns/day, 20.074 hours/ns, 13.838 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.789 | 71.789 | 71.789 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090293 | 0.090293 | 0.090293 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34687 | 0.34687 | 0.34687 | 0.0 | 0.48 Other | | 0.04028 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609358 ave 609358 max 609358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609358 Ave neighs/atom = 152.339 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.77402301584, Press = 1.26664010912916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13781.243 -13781.243 -13921.016 -13921.016 270.40061 270.40061 46980.805 46980.805 1563.2911 1563.2911 36000 -13783.759 -13783.759 -13922.941 -13922.941 269.25698 269.25698 47098.644 47098.644 -1985.5803 -1985.5803 Loop time of 70.9636 on 1 procs for 1000 steps with 4000 atoms Performance: 1.218 ns/day, 19.712 hours/ns, 14.092 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.548 | 70.548 | 70.548 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090376 | 0.090376 | 0.090376 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28536 | 0.28536 | 0.28536 | 0.0 | 0.40 Other | | 0.04007 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611936 ave 611936 max 611936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611936 Ave neighs/atom = 152.984 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.749642831686, Press = 0.220960850763509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13783.759 -13783.759 -13922.941 -13922.941 269.25698 269.25698 47098.644 47098.644 -1985.5803 -1985.5803 37000 -13777.108 -13777.108 -13920.61 -13920.61 277.61573 277.61573 46940.482 46940.482 2814.6307 2814.6307 Loop time of 63.3854 on 1 procs for 1000 steps with 4000 atoms Performance: 1.363 ns/day, 17.607 hours/ns, 15.777 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.003 | 63.003 | 63.003 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084652 | 0.084652 | 0.084652 | 0.0 | 0.13 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.27718 | 0.27718 | 0.27718 | 0.0 | 0.44 Other | | 0.02028 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608540 ave 608540 max 608540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608540 Ave neighs/atom = 152.135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.753925257318, Press = 1.68578203237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13777.108 -13777.108 -13920.61 -13920.61 277.61573 277.61573 46940.482 46940.482 2814.6307 2814.6307 38000 -13783.567 -13783.567 -13922.425 -13922.425 268.63041 268.63041 47053.378 47053.378 -645.69615 -645.69615 Loop time of 69.1569 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.210 hours/ns, 14.460 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.655 | 68.655 | 68.655 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1208 | 0.1208 | 0.1208 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36034 | 0.36034 | 0.36034 | 0.0 | 0.52 Other | | 0.02036 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612868 ave 612868 max 612868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612868 Ave neighs/atom = 153.217 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.76416900859, Press = 0.378373768068252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13783.567 -13783.567 -13922.425 -13922.425 268.63041 268.63041 47053.378 47053.378 -645.69615 -645.69615 39000 -13779.771 -13779.771 -13921.82 -13921.82 274.80438 274.80438 47007.58 47007.58 747.74421 747.74421 Loop time of 76.2954 on 1 procs for 1000 steps with 4000 atoms Performance: 1.132 ns/day, 21.193 hours/ns, 13.107 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.838 | 75.838 | 75.838 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090572 | 0.090572 | 0.090572 | 0.0 | 0.12 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.34668 | 0.34668 | 0.34668 | 0.0 | 0.45 Other | | 0.02026 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609650 ave 609650 max 609650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609650 Ave neighs/atom = 152.412 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.750703461442, Press = 0.595712859167079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13779.771 -13779.771 -13921.82 -13921.82 274.80438 274.80438 47007.58 47007.58 747.74421 747.74421 40000 -13781.659 -13781.659 -13922.129 -13922.129 271.74791 271.74791 47058.402 47058.402 -696.27368 -696.27368 Loop time of 75.7837 on 1 procs for 1000 steps with 4000 atoms Performance: 1.140 ns/day, 21.051 hours/ns, 13.195 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.317 | 75.317 | 75.317 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13079 | 0.13079 | 0.13079 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29509 | 0.29509 | 0.29509 | 0.0 | 0.39 Other | | 0.04083 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611122 ave 611122 max 611122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611122 Ave neighs/atom = 152.78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.782966651619, Press = 0.586121851494854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13781.659 -13781.659 -13922.129 -13922.129 271.74791 271.74791 47058.402 47058.402 -696.27368 -696.27368 41000 -13775.593 -13775.593 -13920.213 -13920.213 279.77656 279.77656 46993.702 46993.702 1449.2983 1449.2983 Loop time of 75.3441 on 1 procs for 1000 steps with 4000 atoms Performance: 1.147 ns/day, 20.929 hours/ns, 13.272 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.806 | 74.806 | 74.806 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14072 | 0.14072 | 0.14072 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33671 | 0.33671 | 0.33671 | 0.0 | 0.45 Other | | 0.06037 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609532 ave 609532 max 609532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609532 Ave neighs/atom = 152.383 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.838314261483, Press = 1.41554634526296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13775.593 -13775.593 -13920.213 -13920.213 279.77656 279.77656 46993.702 46993.702 1449.2983 1449.2983 42000 -13781.79 -13781.79 -13922.258 -13922.258 271.7452 271.7452 47102.986 47102.986 -1922.4871 -1922.4871 Loop time of 71.558 on 1 procs for 1000 steps with 4000 atoms Performance: 1.207 ns/day, 19.877 hours/ns, 13.975 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.078 | 71.078 | 71.078 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12166 | 0.12166 | 0.12166 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31822 | 0.31822 | 0.31822 | 0.0 | 0.44 Other | | 0.04043 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611370 ave 611370 max 611370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611370 Ave neighs/atom = 152.843 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.884659356703, Press = -0.0033955613496922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13781.79 -13781.79 -13922.258 -13922.258 271.7452 271.7452 47102.986 47102.986 -1922.4871 -1922.4871 43000 -13778.701 -13778.701 -13920.349 -13920.349 274.0261 274.0261 46993.384 46993.384 1367.6977 1367.6977 Loop time of 66.9763 on 1 procs for 1000 steps with 4000 atoms Performance: 1.290 ns/day, 18.605 hours/ns, 14.931 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.619 | 66.619 | 66.619 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070721 | 0.070721 | 0.070721 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24675 | 0.24675 | 0.24675 | 0.0 | 0.37 Other | | 0.04006 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608190 ave 608190 max 608190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608190 Ave neighs/atom = 152.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.884734972711, Press = 1.0468376341359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13778.701 -13778.701 -13920.349 -13920.349 274.0261 274.0261 46993.384 46993.384 1367.6977 1367.6977 44000 -13782.712 -13782.712 -13922.751 -13922.751 270.91478 270.91478 47040.437 47040.437 -289.3538 -289.3538 Loop time of 62.8135 on 1 procs for 1000 steps with 4000 atoms Performance: 1.376 ns/day, 17.448 hours/ns, 15.920 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.524 | 62.524 | 62.524 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070491 | 0.070491 | 0.070491 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19848 | 0.19848 | 0.19848 | 0.0 | 0.32 Other | | 0.02012 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611620 ave 611620 max 611620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611620 Ave neighs/atom = 152.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.874292483413, Press = 0.229228939209437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13782.712 -13782.712 -13922.751 -13922.751 270.91478 270.91478 47040.437 47040.437 -289.3538 -289.3538 45000 -13780.452 -13780.452 -13922.104 -13922.104 274.03474 274.03474 47039.85 47039.85 -209.84537 -209.84537 Loop time of 65.4089 on 1 procs for 1000 steps with 4000 atoms Performance: 1.321 ns/day, 18.169 hours/ns, 15.288 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.05 | 65.05 | 65.05 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081795 | 0.081795 | 0.081795 | 0.0 | 0.13 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.23699 | 0.23699 | 0.23699 | 0.0 | 0.36 Other | | 0.04043 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610164 ave 610164 max 610164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610164 Ave neighs/atom = 152.541 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.870266726076, Press = 0.766207623379366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13780.452 -13780.452 -13922.104 -13922.104 274.03474 274.03474 47039.85 47039.85 -209.84537 -209.84537 46000 -13785.051 -13785.051 -13924.061 -13924.061 268.924 268.924 47011.607 47011.607 346.68989 346.68989 Loop time of 61.5067 on 1 procs for 1000 steps with 4000 atoms Performance: 1.405 ns/day, 17.085 hours/ns, 16.258 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.168 | 61.168 | 61.168 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070054 | 0.070054 | 0.070054 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22868 | 0.22868 | 0.22868 | 0.0 | 0.37 Other | | 0.04027 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609956 ave 609956 max 609956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609956 Ave neighs/atom = 152.489 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.848280598607, Press = 0.620405058366599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13785.051 -13785.051 -13924.061 -13924.061 268.924 268.924 47011.607 47011.607 346.68989 346.68989 47000 -13780.19 -13780.19 -13921.53 -13921.53 273.43129 273.43129 47056.086 47056.086 -586.452 -586.452 Loop time of 60.0962 on 1 procs for 1000 steps with 4000 atoms Performance: 1.438 ns/day, 16.693 hours/ns, 16.640 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.669 | 59.669 | 59.669 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049878 | 0.049878 | 0.049878 | 0.0 | 0.08 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27668 | 0.27668 | 0.27668 | 0.0 | 0.46 Other | | 0.1003 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610362 ave 610362 max 610362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610362 Ave neighs/atom = 152.59 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.860777809486, Press = 1.3027551622505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13780.19 -13780.19 -13921.53 -13921.53 273.43129 273.43129 47056.086 47056.086 -586.452 -586.452 48000 -13777.137 -13777.137 -13921.293 -13921.293 278.88038 278.88038 47034.563 47034.563 125.16246 125.16246 Loop time of 58.4295 on 1 procs for 1000 steps with 4000 atoms Performance: 1.479 ns/day, 16.230 hours/ns, 17.115 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.062 | 58.062 | 58.062 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1104 | 0.1104 | 0.1104 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23654 | 0.23654 | 0.23654 | 0.0 | 0.40 Other | | 0.02016 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609814 ave 609814 max 609814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609814 Ave neighs/atom = 152.453 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.882539906364, Press = -0.245750320127805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13777.137 -13777.137 -13921.293 -13921.293 278.88038 278.88038 47034.563 47034.563 125.16246 125.16246 49000 -13783.45 -13783.45 -13921.942 -13921.942 267.92085 267.92085 47042.828 47042.828 -260.01614 -260.01614 Loop time of 57.4356 on 1 procs for 1000 steps with 4000 atoms Performance: 1.504 ns/day, 15.954 hours/ns, 17.411 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.089 | 57.089 | 57.089 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11009 | 0.11009 | 0.11009 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19624 | 0.19624 | 0.19624 | 0.0 | 0.34 Other | | 0.04003 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609988 ave 609988 max 609988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609988 Ave neighs/atom = 152.497 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.933630058485, Press = 1.52997207279861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13783.45 -13783.45 -13921.942 -13921.942 267.92085 267.92085 47042.828 47042.828 -260.01614 -260.01614 50000 -13779.142 -13779.142 -13921.426 -13921.426 275.25844 275.25844 47015.346 47015.346 615.89295 615.89295 Loop time of 61.451 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.070 hours/ns, 16.273 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.103 | 61.103 | 61.103 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11095 | 0.11095 | 0.11095 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21648 | 0.21648 | 0.21648 | 0.0 | 0.35 Other | | 0.02005 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609394 ave 609394 max 609394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609394 Ave neighs/atom = 152.349 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.937347113605, Press = -0.367367577968771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13779.142 -13779.142 -13921.426 -13921.426 275.25844 275.25844 47015.346 47015.346 615.89295 615.89295 51000 -13784.053 -13784.053 -13922.383 -13922.383 267.60772 267.60772 47050.018 47050.018 -525.55676 -525.55676 Loop time of 58.5708 on 1 procs for 1000 steps with 4000 atoms Performance: 1.475 ns/day, 16.270 hours/ns, 17.073 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.223 | 58.223 | 58.223 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050547 | 0.050547 | 0.050547 | 0.0 | 0.09 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.25711 | 0.25711 | 0.25711 | 0.0 | 0.44 Other | | 0.04047 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611060 ave 611060 max 611060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611060 Ave neighs/atom = 152.765 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.940515944977, Press = 0.923606442141019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13784.053 -13784.053 -13922.383 -13922.383 267.60772 267.60772 47050.018 47050.018 -525.55676 -525.55676 52000 -13778.679 -13778.679 -13919.329 -13919.329 272.09662 272.09662 47021.143 47021.143 641.39558 641.39558 Loop time of 60.0652 on 1 procs for 1000 steps with 4000 atoms Performance: 1.438 ns/day, 16.685 hours/ns, 16.649 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.635 | 59.635 | 59.635 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050473 | 0.050473 | 0.050473 | 0.0 | 0.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31942 | 0.31942 | 0.31942 | 0.0 | 0.53 Other | | 0.06029 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609468 ave 609468 max 609468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609468 Ave neighs/atom = 152.367 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.936262589375, Press = 0.606018082030106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13778.679 -13778.679 -13919.329 -13919.329 272.09662 272.09662 47021.143 47021.143 641.39558 641.39558 53000 -13786.614 -13786.614 -13923.558 -13923.558 264.92777 264.92777 47019.889 47019.889 42.752079 42.752079 Loop time of 57.9277 on 1 procs for 1000 steps with 4000 atoms Performance: 1.492 ns/day, 16.091 hours/ns, 17.263 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.56 | 57.56 | 57.56 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13037 | 0.13037 | 0.13037 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2167 | 0.2167 | 0.2167 | 0.0 | 0.37 Other | | 0.02025 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610836 ave 610836 max 610836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610836 Ave neighs/atom = 152.709 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.917843535263, Press = 0.809639388681185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13786.614 -13786.614 -13923.558 -13923.558 264.92777 264.92777 47019.889 47019.889 42.752079 42.752079 54000 -13781.436 -13781.436 -13923.751 -13923.751 275.31883 275.31883 46982.892 46982.892 1196.9286 1196.9286 Loop time of 54.8509 on 1 procs for 1000 steps with 4000 atoms Performance: 1.575 ns/day, 15.236 hours/ns, 18.231 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.541 | 54.541 | 54.541 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071681 | 0.071681 | 0.071681 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19802 | 0.19802 | 0.19802 | 0.0 | 0.36 Other | | 0.04029 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610348 ave 610348 max 610348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610348 Ave neighs/atom = 152.587 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.903384008004, Press = 0.0600661702010037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13781.436 -13781.436 -13923.751 -13923.751 275.31883 275.31883 46982.892 46982.892 1196.9286 1196.9286 55000 -13775.742 -13775.742 -13918.33 -13918.33 275.84728 275.84728 47131.132 47131.132 -2185.9159 -2185.9159 Loop time of 54.9818 on 1 procs for 1000 steps with 4000 atoms Performance: 1.571 ns/day, 15.273 hours/ns, 18.188 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.58 | 54.58 | 54.58 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10543 | 0.10543 | 0.10543 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27671 | 0.27671 | 0.27671 | 0.0 | 0.50 Other | | 0.02012 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611316 ave 611316 max 611316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611316 Ave neighs/atom = 152.829 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.90836407482, Press = 0.439579965210621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13775.742 -13775.742 -13918.33 -13918.33 275.84728 275.84728 47131.132 47131.132 -2185.9159 -2185.9159 56000 -13782.928 -13782.928 -13924.974 -13924.974 274.79734 274.79734 46966.147 46966.147 1520.3749 1520.3749 Loop time of 53.0583 on 1 procs for 1000 steps with 4000 atoms Performance: 1.628 ns/day, 14.738 hours/ns, 18.847 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.75 | 52.75 | 52.75 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090476 | 0.090476 | 0.090476 | 0.0 | 0.17 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.19712 | 0.19712 | 0.19712 | 0.0 | 0.37 Other | | 0.02078 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607484 ave 607484 max 607484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607484 Ave neighs/atom = 151.871 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.946357828817, Press = 0.300274475871176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13782.928 -13782.928 -13924.974 -13924.974 274.79734 274.79734 46966.147 46966.147 1520.3749 1520.3749 57000 -13778.861 -13778.861 -13920.832 -13920.832 274.65411 274.65411 47077.139 47077.139 -1054.7701 -1054.7701 Loop time of 56.2557 on 1 procs for 1000 steps with 4000 atoms Performance: 1.536 ns/day, 15.627 hours/ns, 17.776 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.927 | 55.927 | 55.927 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050663 | 0.050663 | 0.050663 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21809 | 0.21809 | 0.21809 | 0.0 | 0.39 Other | | 0.06028 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611988 ave 611988 max 611988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611988 Ave neighs/atom = 152.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.959867340106, Press = 0.710305615410825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13778.861 -13778.861 -13920.832 -13920.832 274.65411 274.65411 47077.139 47077.139 -1054.7701 -1054.7701 58000 -13782.736 -13782.736 -13926.219 -13926.219 277.57842 277.57842 47010.025 47010.025 199.17458 199.17458 Loop time of 60.1306 on 1 procs for 1000 steps with 4000 atoms Performance: 1.437 ns/day, 16.703 hours/ns, 16.630 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.768 | 59.768 | 59.768 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071191 | 0.071191 | 0.071191 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25078 | 0.25078 | 0.25078 | 0.0 | 0.42 Other | | 0.04064 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609028 ave 609028 max 609028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609028 Ave neighs/atom = 152.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.954347305048, Press = 0.402166708563775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13782.736 -13782.736 -13926.219 -13926.219 277.57842 277.57842 47010.025 47010.025 199.17458 199.17458 59000 -13780.874 -13780.874 -13921.36 -13921.36 271.77823 271.77823 47028.88 47028.88 204.55617 204.55617 Loop time of 63.7173 on 1 procs for 1000 steps with 4000 atoms Performance: 1.356 ns/day, 17.699 hours/ns, 15.694 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.384 | 63.384 | 63.384 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092259 | 0.092259 | 0.092259 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.21994 | 0.21994 | 0.21994 | 0.0 | 0.35 Other | | 0.02062 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610902 ave 610902 max 610902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610902 Ave neighs/atom = 152.726 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.97636532743, Press = 0.295418043970239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13780.874 -13780.874 -13921.36 -13921.36 271.77823 271.77823 47028.88 47028.88 204.55617 204.55617 60000 -13784.173 -13784.173 -13924.379 -13924.379 271.23971 271.23971 47034.695 47034.695 -319.80451 -319.80451 Loop time of 59.4471 on 1 procs for 1000 steps with 4000 atoms Performance: 1.453 ns/day, 16.513 hours/ns, 16.822 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.133 | 59.133 | 59.133 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092336 | 0.092336 | 0.092336 | 0.0 | 0.16 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.20023 | 0.20023 | 0.20023 | 0.0 | 0.34 Other | | 0.02118 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610194 ave 610194 max 610194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610194 Ave neighs/atom = 152.548 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 47031.3604127928 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0