# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.897539623081684*${_u_distance} variable latticeconst_converted equal 2.897539623081684*1 lattice bcc ${latticeconst_converted} lattice bcc 2.89753962308168 Lattice spacing in x,y,z = 2.89754 2.89754 2.89754 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.9754 28.9754 28.9754) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000617981 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 kim_interactions Cr #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cr__MO_483480726117_004 pair_coeff * * Cr #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 51.9961 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 24326.9773405119 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 24326.9773405119/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 24326.9773405119/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 24326.9773405119/(1*1*${_u_distance}) variable V0_metal equal 24326.9773405119/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 24326.9773405119*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 24326.9773405119 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.12262 ghost atom cutoff = 8.12262 binsize = 4.06131, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.12262 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7213.4077 -7213.4077 -7283.9872 -7283.9872 273.15 273.15 24326.977 24326.977 3098.9056 3098.9056 1000 -7142.848 -7142.848 -7213.1333 -7213.1333 272.0115 272.0115 24496.471 24496.471 1700.3432 1700.3432 Loop time of 14.0112 on 1 procs for 1000 steps with 2000 atoms Performance: 6.167 ns/day, 3.892 hours/ns, 71.372 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 | 13.689 | 13.689 | 13.689 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085563 | 0.085563 | 0.085563 | 0.0 | 0.61 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.18206 | 0.18206 | 0.18206 | 0.0 | 1.30 Other | | 0.05481 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7142.848 -7142.848 -7213.1333 -7213.1333 272.0115 272.0115 24496.471 24496.471 1700.3432 1700.3432 2000 -7140.4199 -7140.4199 -7212.4552 -7212.4552 278.78408 278.78408 24543.958 24543.958 -1697.5203 -1697.5203 Loop time of 13.2958 on 1 procs for 1000 steps with 2000 atoms Performance: 6.498 ns/day, 3.693 hours/ns, 75.212 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.981 | 12.981 | 12.981 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097369 | 0.097369 | 0.097369 | 0.0 | 0.73 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.20173 | 0.20173 | 0.20173 | 0.0 | 1.52 Other | | 0.01528 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340100 ave 340100 max 340100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340100 Ave neighs/atom = 170.05 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7140.4199 -7140.4199 -7212.4552 -7212.4552 278.78408 278.78408 24543.958 24543.958 -1697.5203 -1697.5203 3000 -7144.3624 -7144.3624 -7213.434 -7213.434 267.31425 267.31425 24544.726 24544.726 -2037.5288 -2037.5288 Loop time of 12.7836 on 1 procs for 1000 steps with 2000 atoms Performance: 6.759 ns/day, 3.551 hours/ns, 78.225 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.401 | 12.401 | 12.401 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12817 | 0.12817 | 0.12817 | 0.0 | 1.00 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.22234 | 0.22234 | 0.22234 | 0.0 | 1.74 Other | | 0.03239 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339622 ave 339622 max 339622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339622 Ave neighs/atom = 169.811 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7144.3624 -7144.3624 -7213.434 -7213.434 267.31425 267.31425 24544.726 24544.726 -2037.5288 -2037.5288 4000 -7139.5174 -7139.5174 -7211.5888 -7211.5888 278.92359 278.92359 24525.672 24525.672 -163.14001 -163.14001 Loop time of 10.8886 on 1 procs for 1000 steps with 2000 atoms Performance: 7.935 ns/day, 3.025 hours/ns, 91.839 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.676 | 10.676 | 10.676 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055135 | 0.055135 | 0.055135 | 0.0 | 0.51 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.12936 | 0.12936 | 0.12936 | 0.0 | 1.19 Other | | 0.02833 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339590 ave 339590 max 339590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339590 Ave neighs/atom = 169.795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7139.5174 -7139.5174 -7211.5888 -7211.5888 278.92359 278.92359 24525.672 24525.672 -163.14001 -163.14001 5000 -7143.4545 -7143.4545 -7214.1995 -7214.1995 273.79057 273.79057 24502.878 24502.878 1110.3547 1110.3547 Loop time of 10.5052 on 1 procs for 1000 steps with 2000 atoms Performance: 8.224 ns/day, 2.918 hours/ns, 95.191 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.291 | 10.291 | 10.291 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072091 | 0.072091 | 0.072091 | 0.0 | 0.69 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12683 | 0.12683 | 0.12683 | 0.0 | 1.21 Other | | 0.01534 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339664 ave 339664 max 339664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339664 Ave neighs/atom = 169.832 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 269.645107902521, Press = -159.19190338097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7143.4545 -7143.4545 -7214.1995 -7214.1995 273.79057 273.79057 24502.878 24502.878 1110.3547 1110.3547 6000 -7141.2078 -7141.2078 -7211.7932 -7211.7932 273.17305 273.17305 24520.703 24520.703 121.15376 121.15376 Loop time of 12.6886 on 1 procs for 1000 steps with 2000 atoms Performance: 6.809 ns/day, 3.525 hours/ns, 78.811 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.376 | 12.376 | 12.376 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093829 | 0.093829 | 0.093829 | 0.0 | 0.74 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.20424 | 0.20424 | 0.20424 | 0.0 | 1.61 Other | | 0.01482 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339498 ave 339498 max 339498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339498 Ave neighs/atom = 169.749 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 271.983366178369, Press = -70.311644903787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7141.2078 -7141.2078 -7211.7932 -7211.7932 273.17305 273.17305 24520.703 24520.703 121.15376 121.15376 7000 -7142.9473 -7142.9473 -7211.3381 -7211.3381 264.67945 264.67945 24571.061 24571.061 -3759.7024 -3759.7024 Loop time of 14.2057 on 1 procs for 1000 steps with 2000 atoms Performance: 6.082 ns/day, 3.946 hours/ns, 70.394 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.86 | 13.86 | 13.86 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063972 | 0.063972 | 0.063972 | 0.0 | 0.45 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.25211 | 0.25211 | 0.25211 | 0.0 | 1.77 Other | | 0.02972 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339728 ave 339728 max 339728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339728 Ave neighs/atom = 169.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 271.472731882533, Press = -19.9454384486484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7142.9473 -7142.9473 -7211.3381 -7211.3381 264.67945 264.67945 24571.061 24571.061 -3759.7024 -3759.7024 8000 -7143.4385 -7143.4385 -7212.3459 -7212.3459 266.67862 266.67862 24543.896 24543.896 -1817.0009 -1817.0009 Loop time of 12.3368 on 1 procs for 1000 steps with 2000 atoms Performance: 7.003 ns/day, 3.427 hours/ns, 81.058 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.032 | 12.032 | 12.032 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056994 | 0.056994 | 0.056994 | 0.0 | 0.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21429 | 0.21429 | 0.21429 | 0.0 | 1.74 Other | | 0.03341 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339472 ave 339472 max 339472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339472 Ave neighs/atom = 169.736 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 271.960045894847, Press = 11.9035383085829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7143.4385 -7143.4385 -7212.3459 -7212.3459 266.67862 266.67862 24543.896 24543.896 -1817.0009 -1817.0009 9000 -7141.7308 -7141.7308 -7212.9642 -7212.9642 275.68064 275.68064 24508.83 24508.83 821.13572 821.13572 Loop time of 10.199 on 1 procs for 1000 steps with 2000 atoms Performance: 8.471 ns/day, 2.833 hours/ns, 98.049 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.979 | 9.979 | 9.979 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045366 | 0.045366 | 0.045366 | 0.0 | 0.44 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15928 | 0.15928 | 0.15928 | 0.0 | 1.56 Other | | 0.01533 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339566 ave 339566 max 339566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339566 Ave neighs/atom = 169.783 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.35396661524, Press = 5.45373107355397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7141.7308 -7141.7308 -7212.9642 -7212.9642 275.68064 275.68064 24508.83 24508.83 821.13572 821.13572 10000 -7144.3303 -7144.3303 -7213.1309 -7213.1309 266.26566 266.26566 24491.265 24491.265 2064.2408 2064.2408 Loop time of 9.83577 on 1 procs for 1000 steps with 2000 atoms Performance: 8.784 ns/day, 2.732 hours/ns, 101.670 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5368 | 9.5368 | 9.5368 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058181 | 0.058181 | 0.058181 | 0.0 | 0.59 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.22558 | 0.22558 | 0.22558 | 0.0 | 2.29 Other | | 0.01513 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339470 ave 339470 max 339470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339470 Ave neighs/atom = 169.735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.005000475942, Press = -3.58398200046061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7144.3303 -7144.3303 -7213.1309 -7213.1309 266.26566 266.26566 24491.265 24491.265 2064.2408 2064.2408 11000 -7139.1798 -7139.1798 -7212.1121 -7212.1121 282.2557 282.2557 24526.644 24526.644 -358.13636 -358.13636 Loop time of 13.8946 on 1 procs for 1000 steps with 2000 atoms Performance: 6.218 ns/day, 3.860 hours/ns, 71.970 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.585 | 13.585 | 13.585 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083627 | 0.083627 | 0.083627 | 0.0 | 0.60 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1928 | 0.1928 | 0.1928 | 0.0 | 1.39 Other | | 0.03292 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339698 ave 339698 max 339698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339698 Ave neighs/atom = 169.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.353631326071, Press = -11.6843841236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7139.1798 -7139.1798 -7212.1121 -7212.1121 282.2557 282.2557 24526.644 24526.644 -358.13636 -358.13636 12000 -7143.8045 -7143.8045 -7213.5383 -7213.5383 269.87683 269.87683 24557.973 24557.973 -3096.4285 -3096.4285 Loop time of 12.4599 on 1 procs for 1000 steps with 2000 atoms Performance: 6.934 ns/day, 3.461 hours/ns, 80.258 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.118 | 12.118 | 12.118 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10302 | 0.10302 | 0.10302 | 0.0 | 0.83 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19867 | 0.19867 | 0.19867 | 0.0 | 1.59 Other | | 0.04056 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339638 ave 339638 max 339638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339638 Ave neighs/atom = 169.819 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.635481507432, Press = -7.66141678463753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7143.8045 -7143.8045 -7213.5383 -7213.5383 269.87683 269.87683 24557.973 24557.973 -3096.4285 -3096.4285 13000 -7139.5203 -7139.5203 -7212.2609 -7212.2609 281.51397 281.51397 24553.404 24553.404 -2404.0262 -2404.0262 Loop time of 10.2802 on 1 procs for 1000 steps with 2000 atoms Performance: 8.404 ns/day, 2.856 hours/ns, 97.274 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9944 | 9.9944 | 9.9944 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05952 | 0.05952 | 0.05952 | 0.0 | 0.58 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21073 | 0.21073 | 0.21073 | 0.0 | 2.05 Other | | 0.01549 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339306 ave 339306 max 339306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339306 Ave neighs/atom = 169.653 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.870172198956, Press = 3.1163329157719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7139.5203 -7139.5203 -7212.2609 -7212.2609 281.51397 281.51397 24553.404 24553.404 -2404.0262 -2404.0262 14000 -7142.219 -7142.219 -7214.2609 -7214.2609 278.80952 278.80952 24513.373 24513.373 289.48099 289.48099 Loop time of 9.65037 on 1 procs for 1000 steps with 2000 atoms Performance: 8.953 ns/day, 2.681 hours/ns, 103.623 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4092 | 9.4092 | 9.4092 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071447 | 0.071447 | 0.071447 | 0.0 | 0.74 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.14114 | 0.14114 | 0.14114 | 0.0 | 1.46 Other | | 0.02854 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339334 ave 339334 max 339334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339334 Ave neighs/atom = 169.667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.035203357811, Press = 3.01357289425076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7142.219 -7142.219 -7214.2609 -7214.2609 278.80952 278.80952 24513.373 24513.373 289.48099 289.48099 15000 -7140.557 -7140.557 -7211.8196 -7211.8196 275.79337 275.79337 24506.066 24506.066 1203.3927 1203.3927 Loop time of 11.2205 on 1 procs for 1000 steps with 2000 atoms Performance: 7.700 ns/day, 3.117 hours/ns, 89.123 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.942 | 10.942 | 10.942 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072843 | 0.072843 | 0.072843 | 0.0 | 0.65 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.18972 | 0.18972 | 0.18972 | 0.0 | 1.69 Other | | 0.0155 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339494 ave 339494 max 339494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339494 Ave neighs/atom = 169.747 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.006423458585, Press = -1.16657358589771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7140.557 -7140.557 -7211.8196 -7211.8196 275.79337 275.79337 24506.066 24506.066 1203.3927 1203.3927 16000 -7143.8461 -7143.8461 -7213.9586 -7213.9586 271.34265 271.34265 24512.704 24512.704 371.25893 371.25893 Loop time of 9.79819 on 1 procs for 1000 steps with 2000 atoms Performance: 8.818 ns/day, 2.722 hours/ns, 102.060 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5907 | 9.5907 | 9.5907 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045491 | 0.045491 | 0.045491 | 0.0 | 0.46 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.13362 | 0.13362 | 0.13362 | 0.0 | 1.36 Other | | 0.02832 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339632 ave 339632 max 339632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339632 Ave neighs/atom = 169.816 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.114481820208, Press = -2.78776860214319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7143.8461 -7143.8461 -7213.9586 -7213.9586 271.34265 271.34265 24512.704 24512.704 371.25893 371.25893 17000 -7140.7553 -7140.7553 -7212.3369 -7212.3369 277.02835 277.02835 24532.455 24532.455 -865.71306 -865.71306 Loop time of 9.28842 on 1 procs for 1000 steps with 2000 atoms Performance: 9.302 ns/day, 2.580 hours/ns, 107.661 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0445 | 9.0445 | 9.0445 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098487 | 0.098487 | 0.098487 | 0.0 | 1.06 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.1215 | 0.1215 | 0.1215 | 0.0 | 1.31 Other | | 0.0239 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339498 ave 339498 max 339498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339498 Ave neighs/atom = 169.749 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.148346721809, Press = -6.28502763080583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7140.7553 -7140.7553 -7212.3369 -7212.3369 277.02835 277.02835 24532.455 24532.455 -865.71306 -865.71306 18000 -7143.4282 -7143.4282 -7213.6918 -7213.6918 271.92727 271.92727 24567.642 24567.642 -3872.8381 -3872.8381 Loop time of 10.5878 on 1 procs for 1000 steps with 2000 atoms Performance: 8.160 ns/day, 2.941 hours/ns, 94.448 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.292 | 10.292 | 10.292 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11641 | 0.11641 | 0.11641 | 0.0 | 1.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16413 | 0.16413 | 0.16413 | 0.0 | 1.55 Other | | 0.01548 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339398 ave 339398 max 339398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339398 Ave neighs/atom = 169.699 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.193726531456, Press = -3.10277230550276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7143.4282 -7143.4282 -7213.6918 -7213.6918 271.92727 271.92727 24567.642 24567.642 -3872.8381 -3872.8381 19000 -7140.7821 -7140.7821 -7213.3707 -7213.3707 280.92553 280.92553 24536.133 24536.133 -1306.9358 -1306.9358 Loop time of 9.57491 on 1 procs for 1000 steps with 2000 atoms Performance: 9.024 ns/day, 2.660 hours/ns, 104.440 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3558 | 9.3558 | 9.3558 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045676 | 0.045676 | 0.045676 | 0.0 | 0.48 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.14522 | 0.14522 | 0.14522 | 0.0 | 1.52 Other | | 0.02813 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339100 ave 339100 max 339100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339100 Ave neighs/atom = 169.55 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.353234110171, Press = 2.76197222891374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7140.7821 -7140.7821 -7213.3707 -7213.3707 280.92553 280.92553 24536.133 24536.133 -1306.9358 -1306.9358 20000 -7144.5183 -7144.5183 -7212.4051 -7212.4051 262.72922 262.72922 24505.434 24505.434 1012.7172 1012.7172 Loop time of 16.4069 on 1 procs for 1000 steps with 2000 atoms Performance: 5.266 ns/day, 4.557 hours/ns, 60.950 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.02 | 16.02 | 16.02 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09344 | 0.09344 | 0.09344 | 0.0 | 0.57 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.25939 | 0.25939 | 0.25939 | 0.0 | 1.58 Other | | 0.03364 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339316 ave 339316 max 339316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339316 Ave neighs/atom = 169.658 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.415556619872, Press = 1.88016405289703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7144.5183 -7144.5183 -7212.4051 -7212.4051 262.72922 262.72922 24505.434 24505.434 1012.7172 1012.7172 21000 -7141.9678 -7141.9678 -7212.272 -7212.272 272.08424 272.08424 24499.886 24499.886 1598.7398 1598.7398 Loop time of 9.32701 on 1 procs for 1000 steps with 2000 atoms Performance: 9.263 ns/day, 2.591 hours/ns, 107.216 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1083 | 9.1083 | 9.1083 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061925 | 0.061925 | 0.061925 | 0.0 | 0.66 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.1422 | 0.1422 | 0.1422 | 0.0 | 1.52 Other | | 0.01454 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339452 ave 339452 max 339452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339452 Ave neighs/atom = 169.726 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.391989320097, Press = -0.577578376012654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7141.9678 -7141.9678 -7212.272 -7212.272 272.08424 272.08424 24499.886 24499.886 1598.7398 1598.7398 22000 -7140.7343 -7140.7343 -7211.7454 -7211.7454 274.82037 274.82037 24521.145 24521.145 24.232866 24.232866 Loop time of 11.5979 on 1 procs for 1000 steps with 2000 atoms Performance: 7.450 ns/day, 3.222 hours/ns, 86.222 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.335 | 11.335 | 11.335 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06732 | 0.06732 | 0.06732 | 0.0 | 0.58 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.17221 | 0.17221 | 0.17221 | 0.0 | 1.48 Other | | 0.02303 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339738 ave 339738 max 339738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339738 Ave neighs/atom = 169.869 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.366244126459, Press = -0.854982015885637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7140.7343 -7140.7343 -7211.7454 -7211.7454 274.82037 274.82037 24521.145 24521.145 24.232866 24.232866 23000 -7145.2159 -7145.2159 -7214.6492 -7214.6492 268.71401 268.71401 24518.601 24518.601 -272.41757 -272.41757 Loop time of 10.7295 on 1 procs for 1000 steps with 2000 atoms Performance: 8.053 ns/day, 2.980 hours/ns, 93.201 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.504 | 10.504 | 10.504 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07715 | 0.07715 | 0.07715 | 0.0 | 0.72 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13326 | 0.13326 | 0.13326 | 0.0 | 1.24 Other | | 0.01549 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339656 ave 339656 max 339656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339656 Ave neighs/atom = 169.828 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.339338453908, Press = -0.626662574269065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7145.2159 -7145.2159 -7214.6492 -7214.6492 268.71401 268.71401 24518.601 24518.601 -272.41757 -272.41757 24000 -7143.2699 -7143.2699 -7214.0022 -7214.0022 273.74155 273.74155 24517.535 24517.535 -48.364893 -48.364893 Loop time of 9.34485 on 1 procs for 1000 steps with 2000 atoms Performance: 9.246 ns/day, 2.596 hours/ns, 107.011 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1521 | 9.1521 | 9.1521 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04586 | 0.04586 | 0.04586 | 0.0 | 0.49 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.13141 | 0.13141 | 0.13141 | 0.0 | 1.41 Other | | 0.01538 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339510 ave 339510 max 339510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339510 Ave neighs/atom = 169.755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.352245796871, Press = -1.06010000869552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7143.2699 -7143.2699 -7214.0022 -7214.0022 273.74155 273.74155 24517.535 24517.535 -48.364893 -48.364893 25000 -7141.1037 -7141.1037 -7211.3685 -7211.3685 271.93228 271.93228 24528.884 24528.884 -507.33183 -507.33183 Loop time of 15.5039 on 1 procs for 1000 steps with 2000 atoms Performance: 5.573 ns/day, 4.307 hours/ns, 64.500 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.06 | 15.06 | 15.06 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13575 | 0.13575 | 0.13575 | 0.0 | 0.88 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.29331 | 0.29331 | 0.29331 | 0.0 | 1.89 Other | | 0.01497 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339468 ave 339468 max 339468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339468 Ave neighs/atom = 169.734 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.265427019688, Press = -0.61119674505396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7141.1037 -7141.1037 -7211.3685 -7211.3685 271.93228 271.93228 24528.884 24528.884 -507.33183 -507.33183 26000 -7145.0841 -7145.0841 -7213.4422 -7213.4422 264.55292 264.55292 24505.641 24505.641 904.30158 904.30158 Loop time of 13.8621 on 1 procs for 1000 steps with 2000 atoms Performance: 6.233 ns/day, 3.851 hours/ns, 72.139 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.476 | 13.476 | 13.476 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081088 | 0.081088 | 0.081088 | 0.0 | 0.58 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.25367 | 0.25367 | 0.25367 | 0.0 | 1.83 Other | | 0.05146 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339644 ave 339644 max 339644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339644 Ave neighs/atom = 169.822 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.157870124189, Press = 0.26965255557178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7145.0841 -7145.0841 -7213.4422 -7213.4422 264.55292 264.55292 24505.641 24505.641 904.30158 904.30158 27000 -7141.0491 -7141.0491 -7212.1842 -7212.1842 275.30023 275.30023 24500.49 24500.49 1601.0323 1601.0323 Loop time of 9.86361 on 1 procs for 1000 steps with 2000 atoms Performance: 8.759 ns/day, 2.740 hours/ns, 101.383 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6274 | 9.6274 | 9.6274 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046001 | 0.046001 | 0.046001 | 0.0 | 0.47 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.17475 | 0.17475 | 0.17475 | 0.0 | 1.77 Other | | 0.01545 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339538 ave 339538 max 339538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339538 Ave neighs/atom = 169.769 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.103086124206, Press = -0.287159869785572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7141.0491 -7141.0491 -7212.1842 -7212.1842 275.30023 275.30023 24500.49 24500.49 1601.0323 1601.0323 28000 -7139.0656 -7139.0656 -7211.4547 -7211.4547 280.15331 280.15331 24509.789 24509.789 1026.8231 1026.8231 Loop time of 10.0811 on 1 procs for 1000 steps with 2000 atoms Performance: 8.570 ns/day, 2.800 hours/ns, 99.196 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.832 | 9.832 | 9.832 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086003 | 0.086003 | 0.086003 | 0.0 | 0.85 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.14682 | 0.14682 | 0.14682 | 0.0 | 1.46 Other | | 0.01623 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339626 ave 339626 max 339626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339626 Ave neighs/atom = 169.813 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.078979255447, Press = -2.84776632975164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7139.0656 -7139.0656 -7211.4547 -7211.4547 280.15331 280.15331 24509.789 24509.789 1026.8231 1026.8231 29000 -7142.6355 -7142.6355 -7212.6563 -7212.6563 270.98804 270.98804 24547.905 24547.905 -2116.504 -2116.504 Loop time of 10.4417 on 1 procs for 1000 steps with 2000 atoms Performance: 8.274 ns/day, 2.900 hours/ns, 95.770 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.187 | 10.187 | 10.187 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058622 | 0.058622 | 0.058622 | 0.0 | 0.56 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.17811 | 0.17811 | 0.17811 | 0.0 | 1.71 Other | | 0.01833 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339466 ave 339466 max 339466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339466 Ave neighs/atom = 169.733 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.158624068971, Press = -3.38787495290836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7142.6355 -7142.6355 -7212.6563 -7212.6563 270.98804 270.98804 24547.905 24547.905 -2116.504 -2116.504 30000 -7137.7654 -7137.7654 -7210.9653 -7210.9653 283.29121 283.29121 24565.337 24565.337 -3124.8631 -3124.8631 Loop time of 9.46653 on 1 procs for 1000 steps with 2000 atoms Performance: 9.127 ns/day, 2.630 hours/ns, 105.635 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2106 | 9.2106 | 9.2106 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070906 | 0.070906 | 0.070906 | 0.0 | 0.75 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17004 | 0.17004 | 0.17004 | 0.0 | 1.80 Other | | 0.01492 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339390 ave 339390 max 339390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339390 Ave neighs/atom = 169.695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.239671218029, Press = -0.32964430415652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7137.7654 -7137.7654 -7210.9653 -7210.9653 283.29121 283.29121 24565.337 24565.337 -3124.8631 -3124.8631 31000 -7141.8104 -7141.8104 -7213.7797 -7213.7797 278.52881 278.52881 24520.455 24520.455 -160.23852 -160.23852 Loop time of 9.48171 on 1 procs for 1000 steps with 2000 atoms Performance: 9.112 ns/day, 2.634 hours/ns, 105.466 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2235 | 9.2235 | 9.2235 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05888 | 0.05888 | 0.05888 | 0.0 | 0.62 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17658 | 0.17658 | 0.17658 | 0.0 | 1.86 Other | | 0.02276 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339332 ave 339332 max 339332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339332 Ave neighs/atom = 169.666 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.279576045328, Press = 0.390169513195382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7141.8104 -7141.8104 -7213.7797 -7213.7797 278.52881 278.52881 24520.455 24520.455 -160.23852 -160.23852 32000 -7143.4016 -7143.4016 -7213.0184 -7213.0184 269.42397 269.42397 24506.481 24506.481 990.3772 990.3772 Loop time of 11.569 on 1 procs for 1000 steps with 2000 atoms Performance: 7.468 ns/day, 3.214 hours/ns, 86.438 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.275 | 11.275 | 11.275 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069771 | 0.069771 | 0.069771 | 0.0 | 0.60 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.19816 | 0.19816 | 0.19816 | 0.0 | 1.71 Other | | 0.02627 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339528 ave 339528 max 339528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339528 Ave neighs/atom = 169.764 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.29200186729, Press = -0.494260231382872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7143.4016 -7143.4016 -7213.0184 -7213.0184 269.42397 269.42397 24506.481 24506.481 990.3772 990.3772 33000 -7137.9011 -7137.9011 -7210.9584 -7210.9584 282.73957 282.73957 24521.454 24521.454 252.27028 252.27028 Loop time of 13.0974 on 1 procs for 1000 steps with 2000 atoms Performance: 6.597 ns/day, 3.638 hours/ns, 76.351 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.746 | 12.746 | 12.746 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094737 | 0.094737 | 0.094737 | 0.0 | 0.72 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.20763 | 0.20763 | 0.20763 | 0.0 | 1.59 Other | | 0.04918 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339748 ave 339748 max 339748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339748 Ave neighs/atom = 169.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.369249795776, Press = -1.39898546157098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7137.9011 -7137.9011 -7210.9584 -7210.9584 282.73957 282.73957 24521.454 24521.454 252.27028 252.27028 34000 -7142.5882 -7142.5882 -7212.3454 -7212.3454 269.9676 269.9676 24538.524 24538.524 -1467.0611 -1467.0611 Loop time of 10.2167 on 1 procs for 1000 steps with 2000 atoms Performance: 8.457 ns/day, 2.838 hours/ns, 97.879 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9739 | 9.9739 | 9.9739 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058624 | 0.058624 | 0.058624 | 0.0 | 0.57 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15584 | 0.15584 | 0.15584 | 0.0 | 1.53 Other | | 0.02831 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339700 ave 339700 max 339700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339700 Ave neighs/atom = 169.85 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.397723506636, Press = -1.88347752835113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7142.5882 -7142.5882 -7212.3454 -7212.3454 269.9676 269.9676 24538.524 24538.524 -1467.0611 -1467.0611 35000 -7139.1142 -7139.1142 -7210.3126 -7210.3126 275.54503 275.54503 24554.736 24554.736 -2222.4638 -2222.4638 Loop time of 9.37845 on 1 procs for 1000 steps with 2000 atoms Performance: 9.213 ns/day, 2.605 hours/ns, 106.627 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1627 | 9.1627 | 9.1627 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058515 | 0.058515 | 0.058515 | 0.0 | 0.62 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14151 | 0.14151 | 0.14151 | 0.0 | 1.51 Other | | 0.0157 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339408 ave 339408 max 339408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339408 Ave neighs/atom = 169.704 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.44721123567, Press = 0.772817310585922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7139.1142 -7139.1142 -7210.3126 -7210.3126 275.54503 275.54503 24554.736 24554.736 -2222.4638 -2222.4638 36000 -7143.1015 -7143.1015 -7213.211 -7213.211 271.33073 271.33073 24496.825 24496.825 1744.2577 1744.2577 Loop time of 10.2821 on 1 procs for 1000 steps with 2000 atoms Performance: 8.403 ns/day, 2.856 hours/ns, 97.256 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.024 | 10.024 | 10.024 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047528 | 0.047528 | 0.047528 | 0.0 | 0.46 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.19525 | 0.19525 | 0.19525 | 0.0 | 1.90 Other | | 0.01514 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339428 ave 339428 max 339428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339428 Ave neighs/atom = 169.714 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.448031610833, Press = 1.44891680760821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7143.1015 -7143.1015 -7213.211 -7213.211 271.33073 271.33073 24496.825 24496.825 1744.2577 1744.2577 37000 -7141.8781 -7141.8781 -7212.4118 -7212.4118 272.97261 272.97261 24492.663 24492.663 2147.3377 2147.3377 Loop time of 9.50234 on 1 procs for 1000 steps with 2000 atoms Performance: 9.092 ns/day, 2.640 hours/ns, 105.237 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2824 | 9.2824 | 9.2824 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046927 | 0.046927 | 0.046927 | 0.0 | 0.49 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15774 | 0.15774 | 0.15774 | 0.0 | 1.66 Other | | 0.01523 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339746 ave 339746 max 339746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339746 Ave neighs/atom = 169.873 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.445966803354, Press = -0.720049922452835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7141.8781 -7141.8781 -7212.4118 -7212.4118 272.97261 272.97261 24492.663 24492.663 2147.3377 2147.3377 38000 -7143.8602 -7143.8602 -7213.1604 -7213.1604 268.19903 268.19903 24518.27 24518.27 -60.474585 -60.474585 Loop time of 9.75516 on 1 procs for 1000 steps with 2000 atoms Performance: 8.857 ns/day, 2.710 hours/ns, 102.510 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5254 | 9.5254 | 9.5254 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06137 | 0.06137 | 0.06137 | 0.0 | 0.63 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15291 | 0.15291 | 0.15291 | 0.0 | 1.57 Other | | 0.01546 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339838 ave 339838 max 339838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339838 Ave neighs/atom = 169.919 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.367271054843, Press = -1.14623453529754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7143.8602 -7143.8602 -7213.1604 -7213.1604 268.19903 268.19903 24518.27 24518.27 -60.474585 -60.474585 39000 -7139.4382 -7139.4382 -7212.3177 -7212.3177 282.05149 282.05149 24527.621 24527.621 -454.59643 -454.59643 Loop time of 9.80923 on 1 procs for 1000 steps with 2000 atoms Performance: 8.808 ns/day, 2.725 hours/ns, 101.945 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5323 | 9.5323 | 9.5323 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066838 | 0.066838 | 0.066838 | 0.0 | 0.68 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.16909 | 0.16909 | 0.16909 | 0.0 | 1.72 Other | | 0.04092 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339402 ave 339402 max 339402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339402 Ave neighs/atom = 169.701 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.360502921129, Press = -0.57037632891244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7139.4382 -7139.4382 -7212.3177 -7212.3177 282.05149 282.05149 24527.621 24527.621 -454.59643 -454.59643 40000 -7143.6868 -7143.6868 -7213.8887 -7213.8887 271.68848 271.68848 24518.026 24518.026 -43.871754 -43.871754 Loop time of 9.66109 on 1 procs for 1000 steps with 2000 atoms Performance: 8.943 ns/day, 2.684 hours/ns, 103.508 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4411 | 9.4411 | 9.4411 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058825 | 0.058825 | 0.058825 | 0.0 | 0.61 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14588 | 0.14588 | 0.14588 | 0.0 | 1.51 Other | | 0.01519 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339606 ave 339606 max 339606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339606 Ave neighs/atom = 169.803 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.377018795069, Press = -0.554853232058576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7143.6868 -7143.6868 -7213.8887 -7213.8887 271.68848 271.68848 24518.026 24518.026 -43.871754 -43.871754 41000 -7139.6268 -7139.6268 -7211.4429 -7211.4429 277.93583 277.93583 24517.797 24517.797 400.56361 400.56361 Loop time of 11.4432 on 1 procs for 1000 steps with 2000 atoms Performance: 7.550 ns/day, 3.179 hours/ns, 87.388 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.192 | 11.192 | 11.192 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05973 | 0.05973 | 0.05973 | 0.0 | 0.52 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.16287 | 0.16287 | 0.16287 | 0.0 | 1.42 Other | | 0.02832 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339634 ave 339634 max 339634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339634 Ave neighs/atom = 169.817 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.394860340768, Press = -0.253562001613143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7139.6268 -7139.6268 -7211.4429 -7211.4429 277.93583 277.93583 24517.797 24517.797 400.56361 400.56361 42000 -7142.3697 -7142.3697 -7212.5112 -7212.5112 271.45511 271.45511 24498.894 24498.894 1656.264 1656.264 Loop time of 10.0173 on 1 procs for 1000 steps with 2000 atoms Performance: 8.625 ns/day, 2.783 hours/ns, 99.827 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7404 | 9.7404 | 9.7404 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046012 | 0.046012 | 0.046012 | 0.0 | 0.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2021 | 0.2021 | 0.2021 | 0.0 | 2.02 Other | | 0.02878 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339854 ave 339854 max 339854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339854 Ave neighs/atom = 169.927 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.355261508684, Press = 0.0108182272219783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7142.3697 -7142.3697 -7212.5112 -7212.5112 271.45511 271.45511 24498.894 24498.894 1656.264 1656.264 43000 -7140.5721 -7140.5721 -7212.1074 -7212.1074 276.8493 276.8493 24503.759 24503.759 1416.0755 1416.0755 Loop time of 10.9543 on 1 procs for 1000 steps with 2000 atoms Performance: 7.887 ns/day, 3.043 hours/ns, 91.288 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.684 | 10.684 | 10.684 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085773 | 0.085773 | 0.085773 | 0.0 | 0.78 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.16944 | 0.16944 | 0.16944 | 0.0 | 1.55 Other | | 0.01551 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339646 ave 339646 max 339646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339646 Ave neighs/atom = 169.823 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.329833771612, Press = -1.894395131754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7140.5721 -7140.5721 -7212.1074 -7212.1074 276.8493 276.8493 24503.759 24503.759 1416.0755 1416.0755 44000 -7143.1251 -7143.1251 -7214.0089 -7214.0089 274.32752 274.32752 24539.574 24539.574 -1668.5917 -1668.5917 Loop time of 9.49547 on 1 procs for 1000 steps with 2000 atoms Performance: 9.099 ns/day, 2.638 hours/ns, 105.313 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2756 | 9.2756 | 9.2756 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057925 | 0.057925 | 0.057925 | 0.0 | 0.61 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.147 | 0.147 | 0.147 | 0.0 | 1.55 Other | | 0.0149 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339612 ave 339612 max 339612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339612 Ave neighs/atom = 169.806 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.306079792372, Press = -2.38771026654211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7143.1251 -7143.1251 -7214.0089 -7214.0089 274.32752 274.32752 24539.574 24539.574 -1668.5917 -1668.5917 45000 -7142.7091 -7142.7091 -7211.9674 -7211.9674 268.03682 268.03682 24563.257 24563.257 -3285.5697 -3285.5697 Loop time of 10.0125 on 1 procs for 1000 steps with 2000 atoms Performance: 8.629 ns/day, 2.781 hours/ns, 99.875 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8232 | 9.8232 | 9.8232 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046637 | 0.046637 | 0.046637 | 0.0 | 0.47 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12653 | 0.12653 | 0.12653 | 0.0 | 1.26 Other | | 0.01617 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339560 ave 339560 max 339560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339560 Ave neighs/atom = 169.78 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.266406509364, Press = -0.563743977137929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7142.7091 -7142.7091 -7211.9674 -7211.9674 268.03682 268.03682 24563.257 24563.257 -3285.5697 -3285.5697 46000 -7140.2132 -7140.2132 -7212.3833 -7212.3833 279.30586 279.30586 24531.16 24531.16 -690.14561 -690.14561 Loop time of 9.66601 on 1 procs for 1000 steps with 2000 atoms Performance: 8.939 ns/day, 2.685 hours/ns, 103.455 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4338 | 9.4338 | 9.4338 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064893 | 0.064893 | 0.064893 | 0.0 | 0.67 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1263 | 0.1263 | 0.1263 | 0.0 | 1.31 Other | | 0.041 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339332 ave 339332 max 339332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339332 Ave neighs/atom = 169.666 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.21905515114, Press = 0.513585451596685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7140.2132 -7140.2132 -7212.3833 -7212.3833 279.30586 279.30586 24531.16 24531.16 -690.14561 -690.14561 47000 -7144.0549 -7144.0549 -7213.172 -7213.172 267.49032 267.49032 24503.73 24503.73 1150.7832 1150.7832 Loop time of 9.06979 on 1 procs for 1000 steps with 2000 atoms Performance: 9.526 ns/day, 2.519 hours/ns, 110.256 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8646 | 8.8646 | 8.8646 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057383 | 0.057383 | 0.057383 | 0.0 | 0.63 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.13248 | 0.13248 | 0.13248 | 0.0 | 1.46 Other | | 0.0153 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339632 ave 339632 max 339632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339632 Ave neighs/atom = 169.816 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.218975520342, Press = -0.28292075870995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7144.0549 -7144.0549 -7213.172 -7213.172 267.49032 267.49032 24503.73 24503.73 1150.7832 1150.7832 48000 -7139.4368 -7139.4368 -7210.7537 -7210.7537 276.00385 276.00385 24510.077 24510.077 1129.6074 1129.6074 Loop time of 9.48806 on 1 procs for 1000 steps with 2000 atoms Performance: 9.106 ns/day, 2.636 hours/ns, 105.396 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1983 | 9.1983 | 9.1983 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079026 | 0.079026 | 0.079026 | 0.0 | 0.83 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19579 | 0.19579 | 0.19579 | 0.0 | 2.06 Other | | 0.01496 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339734 ave 339734 max 339734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339734 Ave neighs/atom = 169.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.246655968423, Press = -0.999943205869519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7139.4368 -7139.4368 -7210.7537 -7210.7537 276.00385 276.00385 24510.077 24510.077 1129.6074 1129.6074 49000 -7140.6736 -7140.6736 -7212.373 -7212.373 277.484 277.484 24533.228 24533.228 -890.59507 -890.59507 Loop time of 9.18203 on 1 procs for 1000 steps with 2000 atoms Performance: 9.410 ns/day, 2.551 hours/ns, 108.908 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.92 | 8.92 | 8.92 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097637 | 0.097637 | 0.097637 | 0.0 | 1.06 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.14912 | 0.14912 | 0.14912 | 0.0 | 1.62 Other | | 0.01518 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339778 ave 339778 max 339778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339778 Ave neighs/atom = 169.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.266723017403, Press = -1.49555015140465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7140.6736 -7140.6736 -7212.373 -7212.373 277.484 277.484 24533.228 24533.228 -890.59507 -890.59507 50000 -7142.9585 -7142.9585 -7212.6261 -7212.6261 269.62096 269.62096 24563.981 24563.981 -3399.6592 -3399.6592 Loop time of 14.0986 on 1 procs for 1000 steps with 2000 atoms Performance: 6.128 ns/day, 3.916 hours/ns, 70.929 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.744 | 13.744 | 13.744 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089885 | 0.089885 | 0.089885 | 0.0 | 0.64 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23614 | 0.23614 | 0.23614 | 0.0 | 1.67 Other | | 0.02853 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339710 ave 339710 max 339710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339710 Ave neighs/atom = 169.855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.308572671464, Press = -0.955125698901338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7142.9585 -7142.9585 -7212.6261 -7212.6261 269.62096 269.62096 24563.981 24563.981 -3399.6592 -3399.6592 51000 -7141.7041 -7141.7041 -7212.2175 -7212.2175 272.89431 272.89431 24536.02 24536.02 -1168.9313 -1168.9313 Loop time of 9.64981 on 1 procs for 1000 steps with 2000 atoms Performance: 8.954 ns/day, 2.681 hours/ns, 103.629 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.413 | 9.413 | 9.413 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045175 | 0.045175 | 0.045175 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16331 | 0.16331 | 0.16331 | 0.0 | 1.69 Other | | 0.02828 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339442 ave 339442 max 339442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339442 Ave neighs/atom = 169.721 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.283783204944, Press = 0.965807519102367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7141.7041 -7141.7041 -7212.2175 -7212.2175 272.89431 272.89431 24536.02 24536.02 -1168.9313 -1168.9313 52000 -7142.1622 -7142.1622 -7211.2053 -7211.2053 267.20377 267.20377 24487.325 24487.325 2697.1805 2697.1805 Loop time of 9.84197 on 1 procs for 1000 steps with 2000 atoms Performance: 8.779 ns/day, 2.734 hours/ns, 101.606 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5605 | 9.5605 | 9.5605 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086995 | 0.086995 | 0.086995 | 0.0 | 0.88 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.1795 | 0.1795 | 0.1795 | 0.0 | 1.82 Other | | 0.0149 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339784 ave 339784 max 339784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339784 Ave neighs/atom = 169.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 24520.3075543796 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0