# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.917371556162834*${_u_distance} variable latticeconst_converted equal 3.917371556162834*1 lattice fcc ${latticeconst_converted} lattice fcc 3.91737155616283 Lattice spacing in x,y,z = 3.9173716 3.9173716 3.9173716 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (39.173716 39.173716 39.173716) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 195.078*${_u_mass} variable mass_converted equal 195.078*1 kim_interactions Pt #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtTi__MO_280985530673_000 pair_coeff * * Pt #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 195.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 60115.2000702143 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.2000702143/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.2000702143/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.2000702143/(1*1*${_u_distance}) variable V0_metal equal 60115.2000702143/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 60115.2000702143*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 60115.2000702143 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22907.791 -22907.791 -23080 -23080 333.15 333.15 60115.2 60115.2 3059.775 3059.775 1000 -22727.252 -22727.252 -22909.134 -22909.134 351.86297 351.86297 60793.1 60793.1 -3709.8385 -3709.8385 Loop time of 75.3198 on 1 procs for 1000 steps with 4000 atoms Performance: 1.147 ns/day, 20.922 hours/ns, 13.277 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.016 | 75.016 | 75.016 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037862 | 0.037862 | 0.037862 | 0.0 | 0.05 Output | 5.1e-05 | 5.1e-05 | 5.1e-05 | 0.0 | 0.00 Modify | 0.24759 | 0.24759 | 0.24759 | 0.0 | 0.33 Other | | 0.01868 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000.0 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22727.252 -22727.252 -22909.134 -22909.134 351.86297 351.86297 60793.1 60793.1 -3709.8385 -3709.8385 2000 -22736.054 -22736.054 -22913.154 -22913.154 342.61214 342.61214 60708.229 60708.229 -525.31882 -525.31882 Loop time of 79.81 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.169 hours/ns, 12.530 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.423 | 79.423 | 79.423 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088603 | 0.088603 | 0.088603 | 0.0 | 0.11 Output | 4.79e-05 | 4.79e-05 | 4.79e-05 | 0.0 | 0.00 Modify | 0.25998 | 0.25998 | 0.25998 | 0.0 | 0.33 Other | | 0.03877 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326364.0 ave 326364 max 326364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326364 Ave neighs/atom = 81.591000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22736.054 -22736.054 -22913.154 -22913.154 342.61214 342.61214 60708.229 60708.229 -525.31882 -525.31882 3000 -22738.201 -22738.201 -22913.914 -22913.914 339.92748 339.92748 60709.687 60709.687 -759.35459 -759.35459 Loop time of 78.9932 on 1 procs for 1000 steps with 4000 atoms Performance: 1.094 ns/day, 21.943 hours/ns, 12.659 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.694 | 78.694 | 78.694 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039595 | 0.039595 | 0.039595 | 0.0 | 0.05 Output | 4.87e-05 | 4.87e-05 | 4.87e-05 | 0.0 | 0.00 Modify | 0.1899 | 0.1899 | 0.1899 | 0.0 | 0.24 Other | | 0.06996 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326902.0 ave 326902 max 326902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326902 Ave neighs/atom = 81.725500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22738.201 -22738.201 -22913.914 -22913.914 339.92748 339.92748 60709.687 60709.687 -759.35459 -759.35459 4000 -22732.743 -22732.743 -22909.708 -22909.708 342.35041 342.35041 60694.946 60694.946 835.29626 835.29626 Loop time of 82.5244 on 1 procs for 1000 steps with 4000 atoms Performance: 1.047 ns/day, 22.923 hours/ns, 12.118 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.115 | 82.115 | 82.115 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098086 | 0.098086 | 0.098086 | 0.0 | 0.12 Output | 4.9e-05 | 4.9e-05 | 4.9e-05 | 0.0 | 0.00 Modify | 0.27255 | 0.27255 | 0.27255 | 0.0 | 0.33 Other | | 0.0385 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326742.0 ave 326742 max 326742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326742 Ave neighs/atom = 81.685500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22732.743 -22732.743 -22909.708 -22909.708 342.35041 342.35041 60694.946 60694.946 835.29626 835.29626 5000 -22738.273 -22738.273 -22906.813 -22906.813 326.05207 326.05207 60703.787 60703.787 378.62135 378.62135 Loop time of 99.0878 on 1 procs for 1000 steps with 4000 atoms Performance: 0.872 ns/day, 27.524 hours/ns, 10.092 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.711 | 98.711 | 98.711 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05141 | 0.05141 | 0.05141 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.26646 | 0.26646 | 0.26646 | 0.0 | 0.27 Other | | 0.05876 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326936.0 ave 326936 max 326936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326936 Ave neighs/atom = 81.734000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 335.649616783663, Press = 323.638581881397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22738.273 -22738.273 -22906.813 -22906.813 326.05207 326.05207 60703.787 60703.787 378.62135 378.62135 6000 -22737.637 -22737.637 -22911.02 -22911.02 335.41966 335.41966 60683.166 60683.166 957.09403 957.09403 Loop time of 101.247 on 1 procs for 1000 steps with 4000 atoms Performance: 0.853 ns/day, 28.124 hours/ns, 9.877 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.88 | 100.88 | 100.88 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057652 | 0.057652 | 0.057652 | 0.0 | 0.06 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.28853 | 0.28853 | 0.28853 | 0.0 | 0.28 Other | | 0.0185 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326804.0 ave 326804 max 326804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326804 Ave neighs/atom = 81.701000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.595166390465, Press = -13.4420912661643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22737.637 -22737.637 -22911.02 -22911.02 335.41966 335.41966 60683.166 60683.166 957.09403 957.09403 7000 -22733.996 -22733.996 -22907.92 -22907.92 336.46831 336.46831 60721.483 60721.483 -450.12787 -450.12787 Loop time of 98.2859 on 1 procs for 1000 steps with 4000 atoms Performance: 0.879 ns/day, 27.302 hours/ns, 10.174 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.826 | 97.826 | 97.826 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077963 | 0.077963 | 0.077963 | 0.0 | 0.08 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.32276 | 0.32276 | 0.32276 | 0.0 | 0.33 Other | | 0.05865 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326988.0 ave 326988 max 326988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326988 Ave neighs/atom = 81.747000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.972777973183, Press = 0.691561867872346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22733.996 -22733.996 -22907.92 -22907.92 336.46831 336.46831 60721.483 60721.483 -450.12787 -450.12787 8000 -22738.779 -22738.779 -22910.184 -22910.184 331.59347 331.59347 60701.369 60701.369 246.57863 246.57863 Loop time of 100.679 on 1 procs for 1000 steps with 4000 atoms Performance: 0.858 ns/day, 27.967 hours/ns, 9.933 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.29 | 100.29 | 100.29 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041232 | 0.041232 | 0.041232 | 0.0 | 0.04 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.29091 | 0.29091 | 0.29091 | 0.0 | 0.29 Other | | 0.05859 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326696.0 ave 326696 max 326696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326696 Ave neighs/atom = 81.674000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.230956001463, Press = -15.1090077628926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22738.779 -22738.779 -22910.184 -22910.184 331.59347 331.59347 60701.369 60701.369 246.57863 246.57863 9000 -22732.156 -22732.156 -22908.229 -22908.229 340.6235 340.6235 60665.572 60665.572 2131.3426 2131.3426 Loop time of 99.1865 on 1 procs for 1000 steps with 4000 atoms Performance: 0.871 ns/day, 27.552 hours/ns, 10.082 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.787 | 98.787 | 98.787 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076375 | 0.076375 | 0.076375 | 0.0 | 0.08 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.28467 | 0.28467 | 0.28467 | 0.0 | 0.29 Other | | 0.03867 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326820.0 ave 326820 max 326820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326820 Ave neighs/atom = 81.705000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.421332643624, Press = 5.19288343736738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22732.156 -22732.156 -22908.229 -22908.229 340.6235 340.6235 60665.572 60665.572 2131.3426 2131.3426 10000 -22738.882 -22738.882 -22909.913 -22909.913 330.8712 330.8712 60748.361 60748.361 -1982.6363 -1982.6363 Loop time of 99.3929 on 1 procs for 1000 steps with 4000 atoms Performance: 0.869 ns/day, 27.609 hours/ns, 10.061 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.833 | 98.833 | 98.833 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1185 | 0.1185 | 0.1185 | 0.0 | 0.12 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.40289 | 0.40289 | 0.40289 | 0.0 | 0.41 Other | | 0.03896 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327078.0 ave 327078 max 327078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327078 Ave neighs/atom = 81.769500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.762933561232, Press = -4.45654365770299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22738.882 -22738.882 -22909.913 -22909.913 330.8712 330.8712 60748.361 60748.361 -1982.6363 -1982.6363 11000 -22732.408 -22732.408 -22906.031 -22906.031 335.88526 335.88526 60700.944 60700.944 836.72723 836.72723 Loop time of 103.822 on 1 procs for 1000 steps with 4000 atoms Performance: 0.832 ns/day, 28.840 hours/ns, 9.632 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.36 | 103.36 | 103.36 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048225 | 0.048225 | 0.048225 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.39013 | 0.39013 | 0.39013 | 0.0 | 0.38 Other | | 0.01907 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326604.0 ave 326604 max 326604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326604 Ave neighs/atom = 81.651000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.640690705187, Press = -11.2870472564169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22732.408 -22732.408 -22906.031 -22906.031 335.88526 335.88526 60700.944 60700.944 836.72723 836.72723 12000 -22738.943 -22738.943 -22911.471 -22911.471 333.76689 333.76689 60711.355 60711.355 -379.72249 -379.72249 Loop time of 100.684 on 1 procs for 1000 steps with 4000 atoms Performance: 0.858 ns/day, 27.968 hours/ns, 9.932 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.29 | 100.29 | 100.29 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088354 | 0.088354 | 0.088354 | 0.0 | 0.09 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.29029 | 0.29029 | 0.29029 | 0.0 | 0.29 Other | | 0.01911 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326870.0 ave 326870 max 326870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326870 Ave neighs/atom = 81.717500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.658839009392, Press = 4.76174185029377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22738.943 -22738.943 -22911.471 -22911.471 333.76689 333.76689 60711.355 60711.355 -379.72249 -379.72249 13000 -22732.365 -22732.365 -22907.001 -22907.001 337.84538 337.84538 60758.563 60758.563 -1946.952 -1946.952 Loop time of 99.5062 on 1 procs for 1000 steps with 4000 atoms Performance: 0.868 ns/day, 27.641 hours/ns, 10.050 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.147 | 99.147 | 99.147 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064115 | 0.064115 | 0.064115 | 0.0 | 0.06 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.27621 | 0.27621 | 0.27621 | 0.0 | 0.28 Other | | 0.01874 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326774.0 ave 326774 max 326774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326774 Ave neighs/atom = 81.693500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.781318516153, Press = -1.52234004300331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22732.365 -22732.365 -22907.001 -22907.001 337.84538 337.84538 60758.563 60758.563 -1946.952 -1946.952 14000 -22737.038 -22737.038 -22909.505 -22909.505 333.64732 333.64732 60678.536 60678.536 1271.6522 1271.6522 Loop time of 102.93 on 1 procs for 1000 steps with 4000 atoms Performance: 0.839 ns/day, 28.592 hours/ns, 9.715 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.47 | 102.47 | 102.47 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068256 | 0.068256 | 0.068256 | 0.0 | 0.07 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.37451 | 0.37451 | 0.37451 | 0.0 | 0.36 Other | | 0.01885 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326724.0 ave 326724 max 326724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326724 Ave neighs/atom = 81.681000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.949487355516, Press = -2.58371414227898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22737.038 -22737.038 -22909.505 -22909.505 333.64732 333.64732 60678.536 60678.536 1271.6522 1271.6522 15000 -22739.723 -22739.723 -22909.567 -22909.567 328.57441 328.57441 60728.182 60728.182 -1006.9296 -1006.9296 Loop time of 99.0898 on 1 procs for 1000 steps with 4000 atoms Performance: 0.872 ns/day, 27.525 hours/ns, 10.092 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.689 | 98.689 | 98.689 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077739 | 0.077739 | 0.077739 | 0.0 | 0.08 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.26202 | 0.26202 | 0.26202 | 0.0 | 0.26 Other | | 0.06083 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327084.0 ave 327084 max 327084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327084 Ave neighs/atom = 81.771000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.884441218856, Press = 2.5974052850818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22739.723 -22739.723 -22909.567 -22909.567 328.57441 328.57441 60728.182 60728.182 -1006.9296 -1006.9296 16000 -22735.851 -22735.851 -22907.966 -22907.966 332.96757 332.96757 60732.236 60732.236 -963.36243 -963.36243 Loop time of 99.9798 on 1 procs for 1000 steps with 4000 atoms Performance: 0.864 ns/day, 27.772 hours/ns, 10.002 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.582 | 99.582 | 99.582 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037574 | 0.037574 | 0.037574 | 0.0 | 0.04 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.28188 | 0.28188 | 0.28188 | 0.0 | 0.28 Other | | 0.0785 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326646.0 ave 326646 max 326646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326646 Ave neighs/atom = 81.661500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.832806714864, Press = -4.36987433923067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22735.851 -22735.851 -22907.966 -22907.966 332.96757 332.96757 60732.236 60732.236 -963.36243 -963.36243 17000 -22736.94 -22736.94 -22908.008 -22908.008 330.94191 330.94191 60685.732 60685.732 1249.6281 1249.6281 Loop time of 97.1279 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.980 hours/ns, 10.296 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.639 | 96.639 | 96.639 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057817 | 0.057817 | 0.057817 | 0.0 | 0.06 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.37279 | 0.37279 | 0.37279 | 0.0 | 0.38 Other | | 0.05831 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326752.0 ave 326752 max 326752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326752 Ave neighs/atom = 81.688000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.784864705066, Press = -0.222450878357909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22736.94 -22736.94 -22908.008 -22908.008 330.94191 330.94191 60685.732 60685.732 1249.6281 1249.6281 18000 -22730.826 -22730.826 -22905.396 -22905.396 337.71757 337.71757 60700.902 60700.902 970.25344 970.25344 Loop time of 93.7195 on 1 procs for 1000 steps with 4000 atoms Performance: 0.922 ns/day, 26.033 hours/ns, 10.670 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.22 | 93.22 | 93.22 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058382 | 0.058382 | 0.058382 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.40265 | 0.40265 | 0.40265 | 0.0 | 0.43 Other | | 0.03875 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326984.0 ave 326984 max 326984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326984 Ave neighs/atom = 81.746000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.945521785547, Press = 0.60987071955319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22730.826 -22730.826 -22905.396 -22905.396 337.71757 337.71757 60700.902 60700.902 970.25344 970.25344 19000 -22735.161 -22735.161 -22909.081 -22909.081 336.46 336.46 60768.503 60768.503 -2675.2342 -2675.2342 Loop time of 87.3779 on 1 procs for 1000 steps with 4000 atoms Performance: 0.989 ns/day, 24.272 hours/ns, 11.445 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.033 | 87.033 | 87.033 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037673 | 0.037673 | 0.037673 | 0.0 | 0.04 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.28238 | 0.28238 | 0.28238 | 0.0 | 0.32 Other | | 0.02489 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326830.0 ave 326830 max 326830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326830 Ave neighs/atom = 81.707500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.911881099911, Press = -3.15887792086487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22735.161 -22735.161 -22909.081 -22909.081 336.46 336.46 60768.503 60768.503 -2675.2342 -2675.2342 20000 -22737.994 -22737.994 -22911.568 -22911.568 335.79125 335.79125 60623.549 60623.549 3786.0675 3786.0675 Loop time of 79.8106 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.170 hours/ns, 12.530 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.443 | 79.443 | 79.443 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058005 | 0.058005 | 0.058005 | 0.0 | 0.07 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.29098 | 0.29098 | 0.29098 | 0.0 | 0.36 Other | | 0.01835 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326584.0 ave 326584 max 326584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326584 Ave neighs/atom = 81.646000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.956913140649, Press = -3.43584035448913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22737.994 -22737.994 -22911.568 -22911.568 335.79125 335.79125 60623.549 60623.549 3786.0675 3786.0675 21000 -22739.591 -22739.591 -22910.869 -22910.869 331.34842 331.34842 60642.177 60642.177 2945.3056 2945.3056 Loop time of 87.3452 on 1 procs for 1000 steps with 4000 atoms Performance: 0.989 ns/day, 24.263 hours/ns, 11.449 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.871 | 86.871 | 86.871 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090868 | 0.090868 | 0.090868 | 0.0 | 0.10 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.3044 | 0.3044 | 0.3044 | 0.0 | 0.35 Other | | 0.07901 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327188.0 ave 327188 max 327188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327188 Ave neighs/atom = 81.797000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.932427666663, Press = 2.83334953388443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22739.591 -22739.591 -22910.869 -22910.869 331.34842 331.34842 60642.177 60642.177 2945.3056 2945.3056 22000 -22739.082 -22739.082 -22910.556 -22910.556 331.72737 331.72737 60717.553 60717.553 -505.9618 -505.9618 Loop time of 82.6751 on 1 procs for 1000 steps with 4000 atoms Performance: 1.045 ns/day, 22.965 hours/ns, 12.096 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.258 | 82.258 | 82.258 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03752 | 0.03752 | 0.03752 | 0.0 | 0.05 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.34138 | 0.34138 | 0.34138 | 0.0 | 0.41 Other | | 0.03838 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327266.0 ave 327266 max 327266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327266 Ave neighs/atom = 81.816500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.891370939926, Press = 0.817311098128868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22739.082 -22739.082 -22910.556 -22910.556 331.72737 331.72737 60717.553 60717.553 -505.9618 -505.9618 23000 -22735.832 -22735.832 -22909.393 -22909.393 335.76543 335.76543 60711.025 60711.025 -104.3496 -104.3496 Loop time of 74.7673 on 1 procs for 1000 steps with 4000 atoms Performance: 1.156 ns/day, 20.769 hours/ns, 13.375 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.408 | 74.408 | 74.408 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077615 | 0.077615 | 0.077615 | 0.0 | 0.10 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.24266 | 0.24266 | 0.24266 | 0.0 | 0.32 Other | | 0.03853 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326774.0 ave 326774 max 326774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326774 Ave neighs/atom = 81.693500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.73977914417, Press = -0.902005773072681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22735.832 -22735.832 -22909.393 -22909.393 335.76543 335.76543 60711.025 60711.025 -104.3496 -104.3496 24000 -22738.509 -22738.509 -22909.612 -22909.612 331.01059 331.01059 60732.73 60732.73 -1243.6609 -1243.6609 Loop time of 71.4802 on 1 procs for 1000 steps with 4000 atoms Performance: 1.209 ns/day, 19.856 hours/ns, 13.990 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.155 | 71.155 | 71.155 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05904 | 0.05904 | 0.05904 | 0.0 | 0.08 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.18769 | 0.18769 | 0.18769 | 0.0 | 0.26 Other | | 0.07866 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326594.0 ave 326594 max 326594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326594 Ave neighs/atom = 81.648500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.678476419108, Press = -2.24959035813925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22738.509 -22738.509 -22909.612 -22909.612 331.01059 331.01059 60732.73 60732.73 -1243.6609 -1243.6609 25000 -22735.628 -22735.628 -22907.53 -22907.53 332.55432 332.55432 60672.559 60672.559 1795.6247 1795.6247 Loop time of 71.0022 on 1 procs for 1000 steps with 4000 atoms Performance: 1.217 ns/day, 19.723 hours/ns, 14.084 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.764 | 70.764 | 70.764 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037303 | 0.037303 | 0.037303 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.1825 | 0.1825 | 0.1825 | 0.0 | 0.26 Other | | 0.01838 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326666.0 ave 326666 max 326666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326666 Ave neighs/atom = 81.666500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.69232052271, Press = -2.51817560164816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22735.628 -22735.628 -22907.53 -22907.53 332.55432 332.55432 60672.559 60672.559 1795.6247 1795.6247 26000 -22738.867 -22738.867 -22910.234 -22910.234 331.52095 331.52095 60692.546 60692.546 511.35663 511.35663 Loop time of 68.5685 on 1 procs for 1000 steps with 4000 atoms Performance: 1.260 ns/day, 19.047 hours/ns, 14.584 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.293 | 68.293 | 68.293 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043222 | 0.043222 | 0.043222 | 0.0 | 0.06 Output | 6.44e-05 | 6.44e-05 | 6.44e-05 | 0.0 | 0.00 Modify | 0.21136 | 0.21136 | 0.21136 | 0.0 | 0.31 Other | | 0.02068 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326904.0 ave 326904 max 326904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326904 Ave neighs/atom = 81.726000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.674609353481, Press = 1.71837698619524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22738.867 -22738.867 -22910.234 -22910.234 331.52095 331.52095 60692.546 60692.546 511.35663 511.35663 27000 -22733.746 -22733.746 -22905.466 -22905.466 332.20409 332.20409 60758.255 60758.255 -1856.5942 -1856.5942 Loop time of 68.2818 on 1 procs for 1000 steps with 4000 atoms Performance: 1.265 ns/day, 18.967 hours/ns, 14.645 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.989 | 67.989 | 67.989 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039439 | 0.039439 | 0.039439 | 0.0 | 0.06 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.2345 | 0.2345 | 0.2345 | 0.0 | 0.34 Other | | 0.01855 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326860.0 ave 326860 max 326860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326860 Ave neighs/atom = 81.715000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.678679147557, Press = -0.0070770100858522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22733.746 -22733.746 -22905.466 -22905.466 332.20409 332.20409 60758.255 60758.255 -1856.5942 -1856.5942 28000 -22738.779 -22738.779 -22909.716 -22909.716 330.68914 330.68914 60713.598 60713.598 -367.97718 -367.97718 Loop time of 70.4223 on 1 procs for 1000 steps with 4000 atoms Performance: 1.227 ns/day, 19.562 hours/ns, 14.200 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.157 | 70.157 | 70.157 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037827 | 0.037827 | 0.037827 | 0.0 | 0.05 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.20851 | 0.20851 | 0.20851 | 0.0 | 0.30 Other | | 0.01865 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326492.0 ave 326492 max 326492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326492 Ave neighs/atom = 81.623000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.676073942436, Press = 0.0781928251902612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22738.779 -22738.779 -22909.716 -22909.716 330.68914 330.68914 60713.598 60713.598 -367.97718 -367.97718 29000 -22735.858 -22735.858 -22908.459 -22908.459 333.90846 333.90846 60701.754 60701.754 469.84506 469.84506 Loop time of 66.5482 on 1 procs for 1000 steps with 4000 atoms Performance: 1.298 ns/day, 18.486 hours/ns, 15.027 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.254 | 66.254 | 66.254 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071656 | 0.071656 | 0.071656 | 0.0 | 0.11 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.20444 | 0.20444 | 0.20444 | 0.0 | 0.31 Other | | 0.01846 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326716.0 ave 326716 max 326716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326716 Ave neighs/atom = 81.679000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.705694428505, Press = -1.14642381294105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22735.858 -22735.858 -22908.459 -22908.459 333.90846 333.90846 60701.754 60701.754 469.84506 469.84506 30000 -22731.269 -22731.269 -22906.209 -22906.209 338.43241 338.43241 60682.014 60682.014 1650.9645 1650.9645 Loop time of 65.4309 on 1 procs for 1000 steps with 4000 atoms Performance: 1.320 ns/day, 18.175 hours/ns, 15.283 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.147 | 65.147 | 65.147 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037448 | 0.037448 | 0.037448 | 0.0 | 0.06 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.22787 | 0.22787 | 0.22787 | 0.0 | 0.35 Other | | 0.01865 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326890.0 ave 326890 max 326890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326890 Ave neighs/atom = 81.722500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.677637921079, Press = 1.55327817798447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22731.269 -22731.269 -22906.209 -22906.209 338.43241 338.43241 60682.014 60682.014 1650.9645 1650.9645 31000 -22739.476 -22739.476 -22907.701 -22907.701 325.44215 325.44215 60748.949 60748.949 -1788.1133 -1788.1133 Loop time of 71.3996 on 1 procs for 1000 steps with 4000 atoms Performance: 1.210 ns/day, 19.833 hours/ns, 14.006 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.073 | 71.073 | 71.073 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057708 | 0.057708 | 0.057708 | 0.0 | 0.08 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.25086 | 0.25086 | 0.25086 | 0.0 | 0.35 Other | | 0.01838 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327066.0 ave 327066 max 327066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327066 Ave neighs/atom = 81.766500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.693019853113, Press = 1.15621602450677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22739.476 -22739.476 -22907.701 -22907.701 325.44215 325.44215 60748.949 60748.949 -1788.1133 -1788.1133 32000 -22736.937 -22736.937 -22908.924 -22908.924 332.72075 332.72075 60671.356 60671.356 1678.6556 1678.6556 Loop time of 66.6423 on 1 procs for 1000 steps with 4000 atoms Performance: 1.296 ns/day, 18.512 hours/ns, 15.005 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.345 | 66.345 | 66.345 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037375 | 0.037375 | 0.037375 | 0.0 | 0.06 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.22152 | 0.22152 | 0.22152 | 0.0 | 0.33 Other | | 0.03845 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326448.0 ave 326448 max 326448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326448 Ave neighs/atom = 81.612000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.629843610458, Press = 0.250406237538221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22736.937 -22736.937 -22908.924 -22908.924 332.72075 332.72075 60671.356 60671.356 1678.6556 1678.6556 33000 -22740.721 -22740.721 -22911.877 -22911.877 331.1136 331.1136 60738.499 60738.499 -1826.6642 -1826.6642 Loop time of 63.2564 on 1 procs for 1000 steps with 4000 atoms Performance: 1.366 ns/day, 17.571 hours/ns, 15.809 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.013 | 63.013 | 63.013 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037704 | 0.037704 | 0.037704 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.18698 | 0.18698 | 0.18698 | 0.0 | 0.30 Other | | 0.01895 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327000.0 ave 327000 max 327000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327000 Ave neighs/atom = 81.750000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.59870916061, Press = 0.47084411395794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22740.721 -22740.721 -22911.877 -22911.877 331.1136 331.1136 60738.499 60738.499 -1826.6642 -1826.6642 34000 -22734.831 -22734.831 -22906.95 -22906.95 332.97658 332.97658 60732.697 60732.697 -951.82284 -951.82284 Loop time of 55.1519 on 1 procs for 1000 steps with 4000 atoms Performance: 1.567 ns/day, 15.320 hours/ns, 18.132 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.928 | 54.928 | 54.928 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037564 | 0.037564 | 0.037564 | 0.0 | 0.07 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16776 | 0.16776 | 0.16776 | 0.0 | 0.30 Other | | 0.01846 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326740.0 ave 326740 max 326740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326740 Ave neighs/atom = 81.685000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.658299434684, Press = -0.991306484713161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22734.831 -22734.831 -22906.95 -22906.95 332.97658 332.97658 60732.697 60732.697 -951.82284 -951.82284 35000 -22738.225 -22738.225 -22909.598 -22909.598 331.53131 331.53131 60658.443 60658.443 2127.8315 2127.8315 Loop time of 66.225 on 1 procs for 1000 steps with 4000 atoms Performance: 1.305 ns/day, 18.396 hours/ns, 15.100 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.962 | 65.962 | 65.962 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040604 | 0.040604 | 0.040604 | 0.0 | 0.06 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.20329 | 0.20329 | 0.20329 | 0.0 | 0.31 Other | | 0.01929 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326734.0 ave 326734 max 326734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326734 Ave neighs/atom = 81.683500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.685213498374, Press = -0.184431534527765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22738.225 -22738.225 -22909.598 -22909.598 331.53131 331.53131 60658.443 60658.443 2127.8315 2127.8315 36000 -22737.25 -22737.25 -22907.471 -22907.471 329.30382 329.30382 60753.094 60753.094 -1933.1956 -1933.1956 Loop time of 75.0844 on 1 procs for 1000 steps with 4000 atoms Performance: 1.151 ns/day, 20.857 hours/ns, 13.318 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.739 | 74.739 | 74.739 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039919 | 0.039919 | 0.039919 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.26135 | 0.26135 | 0.26135 | 0.0 | 0.35 Other | | 0.04412 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327030.0 ave 327030 max 327030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327030 Ave neighs/atom = 81.757500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.698622129148, Press = 1.33179473683106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22737.25 -22737.25 -22907.471 -22907.471 329.30382 329.30382 60753.094 60753.094 -1933.1956 -1933.1956 37000 -22733.669 -22733.669 -22906.447 -22906.447 334.25 334.25 60734.994 60734.994 -852.73413 -852.73413 Loop time of 74.9861 on 1 procs for 1000 steps with 4000 atoms Performance: 1.152 ns/day, 20.829 hours/ns, 13.336 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.647 | 74.647 | 74.647 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038 | 0.038 | 0.038 | 0.0 | 0.05 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.28262 | 0.28262 | 0.28262 | 0.0 | 0.38 Other | | 0.01869 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326502.0 ave 326502 max 326502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326502 Ave neighs/atom = 81.625500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.633544387599, Press = -0.556731690548938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22733.669 -22733.669 -22906.447 -22906.447 334.25 334.25 60734.994 60734.994 -852.73413 -852.73413 38000 -22742.023 -22742.023 -22912.75 -22912.75 330.28406 330.28406 60683.78 60683.78 661.16131 661.16131 Loop time of 77.0547 on 1 procs for 1000 steps with 4000 atoms Performance: 1.121 ns/day, 21.404 hours/ns, 12.978 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.727 | 76.727 | 76.727 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063983 | 0.063983 | 0.063983 | 0.0 | 0.08 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.24546 | 0.24546 | 0.24546 | 0.0 | 0.32 Other | | 0.01864 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326692.0 ave 326692 max 326692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326692 Ave neighs/atom = 81.673000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.599779179703, Press = 0.0774672616018771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22742.023 -22742.023 -22912.75 -22912.75 330.28406 330.28406 60683.78 60683.78 661.16131 661.16131 39000 -22735.107 -22735.107 -22908.389 -22908.389 335.22504 335.22504 60723.375 60723.375 -609.89634 -609.89634 Loop time of 78.9372 on 1 procs for 1000 steps with 4000 atoms Performance: 1.095 ns/day, 21.927 hours/ns, 12.668 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.592 | 78.592 | 78.592 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037982 | 0.037982 | 0.037982 | 0.0 | 0.05 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.28847 | 0.28847 | 0.28847 | 0.0 | 0.37 Other | | 0.01848 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326864.0 ave 326864 max 326864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326864 Ave neighs/atom = 81.716000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.563728232534, Press = 0.109355370978268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22735.107 -22735.107 -22908.389 -22908.389 335.22504 335.22504 60723.375 60723.375 -609.89634 -609.89634 40000 -22743.756 -22743.756 -22913.52 -22913.52 328.41901 328.41901 60697.071 60697.071 -149.83024 -149.83024 Loop time of 76.7433 on 1 procs for 1000 steps with 4000 atoms Performance: 1.126 ns/day, 21.318 hours/ns, 13.030 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.484 | 76.484 | 76.484 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057964 | 0.057964 | 0.057964 | 0.0 | 0.08 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16246 | 0.16246 | 0.16246 | 0.0 | 0.21 Other | | 0.03839 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326726.0 ave 326726 max 326726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326726 Ave neighs/atom = 81.681500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.505889524873, Press = 0.315911807729076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22743.756 -22743.756 -22913.52 -22913.52 328.41901 328.41901 60697.071 60697.071 -149.83024 -149.83024 41000 -22736.536 -22736.536 -22905.412 -22905.412 326.70184 326.70184 60674.38 60674.38 2004.765 2004.765 Loop time of 78.0589 on 1 procs for 1000 steps with 4000 atoms Performance: 1.107 ns/day, 21.683 hours/ns, 12.811 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.752 | 77.752 | 77.752 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057776 | 0.057776 | 0.057776 | 0.0 | 0.07 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.23089 | 0.23089 | 0.23089 | 0.0 | 0.30 Other | | 0.01847 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326836.0 ave 326836 max 326836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326836 Ave neighs/atom = 81.709000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.489310045382, Press = -0.716115467772441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22736.536 -22736.536 -22905.412 -22905.412 326.70184 326.70184 60674.38 60674.38 2004.765 2004.765 42000 -22732.309 -22732.309 -22909.189 -22909.189 342.18681 342.18681 60711.035 60711.035 -13.685696 -13.685696 Loop time of 76.6202 on 1 procs for 1000 steps with 4000 atoms Performance: 1.128 ns/day, 21.283 hours/ns, 13.051 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.292 | 76.292 | 76.292 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038888 | 0.038888 | 0.038888 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.2709 | 0.2709 | 0.2709 | 0.0 | 0.35 Other | | 0.01856 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326976.0 ave 326976 max 326976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326976 Ave neighs/atom = 81.744000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.492964323065, Press = 1.53904980442296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22732.309 -22732.309 -22909.189 -22909.189 342.18681 342.18681 60711.035 60711.035 -13.685696 -13.685696 43000 -22735.216 -22735.216 -22909.381 -22909.381 336.93253 336.93253 60709.432 60709.432 34.899825 34.899825 Loop time of 72.9396 on 1 procs for 1000 steps with 4000 atoms Performance: 1.185 ns/day, 20.261 hours/ns, 13.710 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.64 | 72.64 | 72.64 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058452 | 0.058452 | 0.058452 | 0.0 | 0.08 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.22236 | 0.22236 | 0.22236 | 0.0 | 0.30 Other | | 0.01846 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326790.0 ave 326790 max 326790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326790 Ave neighs/atom = 81.697500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.487369848126, Press = -0.0880977752663449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -22735.216 -22735.216 -22909.381 -22909.381 336.93253 336.93253 60709.432 60709.432 34.899825 34.899825 44000 -22737.387 -22737.387 -22907.573 -22907.573 329.23703 329.23703 60679.107 60679.107 1503.8358 1503.8358 Loop time of 78.2026 on 1 procs for 1000 steps with 4000 atoms Performance: 1.105 ns/day, 21.723 hours/ns, 12.787 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.84 | 77.84 | 77.84 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057405 | 0.057405 | 0.057405 | 0.0 | 0.07 Output | 7.68e-05 | 7.68e-05 | 7.68e-05 | 0.0 | 0.00 Modify | 0.28608 | 0.28608 | 0.28608 | 0.0 | 0.37 Other | | 0.01854 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326794.0 ave 326794 max 326794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326794 Ave neighs/atom = 81.698500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.514938621561, Press = -0.26215247515603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -22737.387 -22737.387 -22907.573 -22907.573 329.23703 329.23703 60679.107 60679.107 1503.8358 1503.8358 45000 -22739.803 -22739.803 -22911.52 -22911.52 332.19815 332.19815 60784.697 60784.697 -3816.5454 -3816.5454 Loop time of 78.2248 on 1 procs for 1000 steps with 4000 atoms Performance: 1.105 ns/day, 21.729 hours/ns, 12.784 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.772 | 77.772 | 77.772 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11783 | 0.11783 | 0.11783 | 0.0 | 0.15 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.31618 | 0.31618 | 0.31618 | 0.0 | 0.40 Other | | 0.01846 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327010.0 ave 327010 max 327010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327010 Ave neighs/atom = 81.752500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.465358762562, Press = 0.279899993042102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -22739.803 -22739.803 -22911.52 -22911.52 332.19815 332.19815 60784.697 60784.697 -3816.5454 -3816.5454 46000 -22736.914 -22736.914 -22907.828 -22907.828 330.64416 330.64416 60705.537 60705.537 287.83716 287.83716 Loop time of 79.1892 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 21.997 hours/ns, 12.628 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.924 | 78.924 | 78.924 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05818 | 0.05818 | 0.05818 | 0.0 | 0.07 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.18866 | 0.18866 | 0.18866 | 0.0 | 0.24 Other | | 0.01821 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326434.0 ave 326434 max 326434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326434 Ave neighs/atom = 81.608500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.391760416178, Press = -1.25716135102277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -22736.914 -22736.914 -22907.828 -22907.828 330.64416 330.64416 60705.537 60705.537 287.83716 287.83716 47000 -22736.765 -22736.765 -22908.213 -22908.213 331.67758 331.67758 60693.285 60693.285 794.27832 794.27832 Loop time of 76.6845 on 1 procs for 1000 steps with 4000 atoms Performance: 1.127 ns/day, 21.301 hours/ns, 13.040 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.325 | 76.325 | 76.325 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057886 | 0.057886 | 0.057886 | 0.0 | 0.08 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.26346 | 0.26346 | 0.26346 | 0.0 | 0.34 Other | | 0.03856 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326808.0 ave 326808 max 326808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326808 Ave neighs/atom = 81.702000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.380343835762, Press = 0.967845369699813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -22736.765 -22736.765 -22908.213 -22908.213 331.67758 331.67758 60693.285 60693.285 794.27832 794.27832 48000 -22737.493 -22737.493 -22909.652 -22909.652 333.05319 333.05319 60727.678 60727.678 -1051.5933 -1051.5933 Loop time of 76.6265 on 1 procs for 1000 steps with 4000 atoms Performance: 1.128 ns/day, 21.285 hours/ns, 13.050 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.304 | 76.304 | 76.304 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037575 | 0.037575 | 0.037575 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.226 | 0.226 | 0.226 | 0.0 | 0.29 Other | | 0.05901 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326906.0 ave 326906 max 326906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326906 Ave neighs/atom = 81.726500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.359702888844, Press = -0.652002039796286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -22737.493 -22737.493 -22909.652 -22909.652 333.05319 333.05319 60727.678 60727.678 -1051.5933 -1051.5933 49000 -22732.386 -22732.386 -22907.691 -22907.691 339.13968 339.13968 60679.587 60679.587 1487.346 1487.346 Loop time of 75.0185 on 1 procs for 1000 steps with 4000 atoms Performance: 1.152 ns/day, 20.838 hours/ns, 13.330 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.638 | 74.638 | 74.638 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078215 | 0.078215 | 0.078215 | 0.0 | 0.10 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.28357 | 0.28357 | 0.28357 | 0.0 | 0.38 Other | | 0.01881 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326740.0 ave 326740 max 326740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326740 Ave neighs/atom = 81.685000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.371675608337, Press = -0.0972984002385633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -22732.386 -22732.386 -22907.691 -22907.691 339.13968 339.13968 60679.587 60679.587 1487.346 1487.346 50000 -22739.727 -22739.727 -22911.999 -22911.999 333.27253 333.27253 60754.748 60754.748 -2605.1335 -2605.1335 Loop time of 73.2626 on 1 procs for 1000 steps with 4000 atoms Performance: 1.179 ns/day, 20.351 hours/ns, 13.650 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.961 | 72.961 | 72.961 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059934 | 0.059934 | 0.059934 | 0.0 | 0.08 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.22366 | 0.22366 | 0.22366 | 0.0 | 0.31 Other | | 0.01836 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327162.0 ave 327162 max 327162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327162 Ave neighs/atom = 81.790500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.380611492402, Press = 0.972214545513315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -22739.727 -22739.727 -22911.999 -22911.999 333.27253 333.27253 60754.748 60754.748 -2605.1335 -2605.1335 51000 -22738.273 -22738.273 -22909.957 -22909.957 332.13553 332.13553 60707.692 60707.692 -63.866194 -63.866194 Loop time of 64.2631 on 1 procs for 1000 steps with 4000 atoms Performance: 1.344 ns/day, 17.851 hours/ns, 15.561 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.984 | 63.984 | 63.984 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07771 | 0.07771 | 0.07771 | 0.0 | 0.12 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.1824 | 0.1824 | 0.1824 | 0.0 | 0.28 Other | | 0.01856 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326514.0 ave 326514 max 326514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326514 Ave neighs/atom = 81.628500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.412828299613, Press = -0.608455580414685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -22738.273 -22738.273 -22909.957 -22909.957 332.13553 332.13553 60707.692 60707.692 -63.866194 -63.866194 52000 -22735.382 -22735.382 -22908.877 -22908.877 335.63757 335.63757 60718.424 60718.424 -503.40757 -503.40757 Loop time of 62.0751 on 1 procs for 1000 steps with 4000 atoms Performance: 1.392 ns/day, 17.243 hours/ns, 16.110 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.856 | 61.856 | 61.856 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037649 | 0.037649 | 0.037649 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16261 | 0.16261 | 0.16261 | 0.0 | 0.26 Other | | 0.01851 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326786.0 ave 326786 max 326786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326786 Ave neighs/atom = 81.696500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.390046927, Press = 0.214672322795582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -22735.382 -22735.382 -22908.877 -22908.877 335.63757 335.63757 60718.424 60718.424 -503.40757 -503.40757 53000 -22737.142 -22737.142 -22911.628 -22911.628 337.555 337.555 60700.596 60700.596 19.299432 19.299432 Loop time of 63.7822 on 1 procs for 1000 steps with 4000 atoms Performance: 1.355 ns/day, 17.717 hours/ns, 15.678 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.518 | 63.518 | 63.518 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057721 | 0.057721 | 0.057721 | 0.0 | 0.09 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.18629 | 0.18629 | 0.18629 | 0.0 | 0.29 Other | | 0.01994 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326836.0 ave 326836 max 326836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326836 Ave neighs/atom = 81.709000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.355943204207, Press = -0.0179357686334685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -22737.142 -22737.142 -22911.628 -22911.628 337.555 337.555 60700.596 60700.596 19.299432 19.299432 54000 -22731.257 -22731.257 -22905.038 -22905.038 336.19113 336.19113 60706.25 60706.25 749.03999 749.03999 Loop time of 57.9423 on 1 procs for 1000 steps with 4000 atoms Performance: 1.491 ns/day, 16.095 hours/ns, 17.259 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.697 | 57.697 | 57.697 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03768 | 0.03768 | 0.03768 | 0.0 | 0.07 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.18942 | 0.18942 | 0.18942 | 0.0 | 0.33 Other | | 0.01855 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326788.0 ave 326788 max 326788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326788 Ave neighs/atom = 81.697000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.368998253601, Press = 0.138898829866974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -22731.257 -22731.257 -22905.038 -22905.038 336.19113 336.19113 60706.25 60706.25 749.03999 749.03999 55000 -22739.116 -22739.116 -22908.879 -22908.879 328.41759 328.41759 60757.74 60757.74 -2176.1232 -2176.1232 Loop time of 57.7447 on 1 procs for 1000 steps with 4000 atoms Performance: 1.496 ns/day, 16.040 hours/ns, 17.318 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.465 | 57.465 | 57.465 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057791 | 0.057791 | 0.057791 | 0.0 | 0.10 Output | 6.66e-05 | 6.66e-05 | 6.66e-05 | 0.0 | 0.00 Modify | 0.20293 | 0.20293 | 0.20293 | 0.0 | 0.35 Other | | 0.01854 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326926.0 ave 326926 max 326926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326926 Ave neighs/atom = 81.731500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.383926163745, Press = 0.189230908138802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -22739.116 -22739.116 -22908.879 -22908.879 328.41759 328.41759 60757.74 60757.74 -2176.1232 -2176.1232 56000 -22734.947 -22734.947 -22908.945 -22908.945 336.61143 336.61143 60736.95 60736.95 -1250.6366 -1250.6366 Loop time of 57.745 on 1 procs for 1000 steps with 4000 atoms Performance: 1.496 ns/day, 16.040 hours/ns, 17.318 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.487 | 57.487 | 57.487 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037589 | 0.037589 | 0.037589 | 0.0 | 0.07 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.20178 | 0.20178 | 0.20178 | 0.0 | 0.35 Other | | 0.01852 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326554.0 ave 326554 max 326554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326554 Ave neighs/atom = 81.638500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.381059665698, Press = -1.42008661477062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -22734.947 -22734.947 -22908.945 -22908.945 336.61143 336.61143 60736.95 60736.95 -1250.6366 -1250.6366 57000 -22734.826 -22734.826 -22907.241 -22907.241 333.54755 333.54755 60674.83 60674.83 1869.7064 1869.7064 Loop time of 58.7416 on 1 procs for 1000 steps with 4000 atoms Performance: 1.471 ns/day, 16.317 hours/ns, 17.024 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.502 | 58.502 | 58.502 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037748 | 0.037748 | 0.037748 | 0.0 | 0.06 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16286 | 0.16286 | 0.16286 | 0.0 | 0.28 Other | | 0.03883 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326594.0 ave 326594 max 326594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326594 Ave neighs/atom = 81.648500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.371393219134, Press = 0.265356336414321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -22734.826 -22734.826 -22907.241 -22907.241 333.54755 333.54755 60674.83 60674.83 1869.7064 1869.7064 58000 -22737.705 -22737.705 -22910.717 -22910.717 334.70395 334.70395 60723.711 60723.711 -895.35989 -895.35989 Loop time of 58.1122 on 1 procs for 1000 steps with 4000 atoms Performance: 1.487 ns/day, 16.142 hours/ns, 17.208 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.866 | 57.866 | 57.866 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038321 | 0.038321 | 0.038321 | 0.0 | 0.07 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.18897 | 0.18897 | 0.18897 | 0.0 | 0.33 Other | | 0.01845 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326982.0 ave 326982 max 326982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326982 Ave neighs/atom = 81.745500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.366788500373, Press = -0.0399331039131677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -22737.705 -22737.705 -22910.717 -22910.717 334.70395 334.70395 60723.711 60723.711 -895.35989 -895.35989 59000 -22741.853 -22741.853 -22910.356 -22910.356 325.98103 325.98103 60727.75 60727.75 -1179.9078 -1179.9078 Loop time of 59.4938 on 1 procs for 1000 steps with 4000 atoms Performance: 1.452 ns/day, 16.526 hours/ns, 16.808 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.215 | 59.215 | 59.215 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037715 | 0.037715 | 0.037715 | 0.0 | 0.06 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.2029 | 0.2029 | 0.2029 | 0.0 | 0.34 Other | | 0.03854 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326652.0 ave 326652 max 326652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326652 Ave neighs/atom = 81.663000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.368968480777, Press = -0.626368011224633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -22741.853 -22741.853 -22910.356 -22910.356 325.98103 325.98103 60727.75 60727.75 -1179.9078 -1179.9078 60000 -22735.331 -22735.331 -22908.66 -22908.66 335.31586 335.31586 60657.309 60657.309 2377.5794 2377.5794 Loop time of 57.587 on 1 procs for 1000 steps with 4000 atoms Performance: 1.500 ns/day, 15.996 hours/ns, 17.365 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.327 | 57.327 | 57.327 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057834 | 0.057834 | 0.057834 | 0.0 | 0.10 Output | 7.37e-05 | 7.37e-05 | 7.37e-05 | 0.0 | 0.00 Modify | 0.18307 | 0.18307 | 0.18307 | 0.0 | 0.32 Other | | 0.01856 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326802.0 ave 326802 max 326802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326802 Ave neighs/atom = 81.700500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.376773352812, Press = 0.655807732034672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -22735.331 -22735.331 -22908.66 -22908.66 335.31586 335.31586 60657.309 60657.309 2377.5794 2377.5794 61000 -22739.865 -22739.865 -22909.838 -22909.838 328.82517 328.82517 60744.525 60744.525 -1850.2501 -1850.2501 Loop time of 53.2029 on 1 procs for 1000 steps with 4000 atoms Performance: 1.624 ns/day, 14.779 hours/ns, 18.796 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.984 | 52.984 | 52.984 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03744 | 0.03744 | 0.03744 | 0.0 | 0.07 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.16281 | 0.16281 | 0.16281 | 0.0 | 0.31 Other | | 0.01841 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327042.0 ave 327042 max 327042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327042 Ave neighs/atom = 81.760500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.386089649419, Press = -0.175094705780386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -22739.865 -22739.865 -22909.838 -22909.838 328.82517 328.82517 60744.525 60744.525 -1850.2501 -1850.2501 62000 -22736.813 -22736.813 -22909.496 -22909.496 334.06598 334.06598 60662.683 60662.683 2094.0779 2094.0779 Loop time of 52.866 on 1 procs for 1000 steps with 4000 atoms Performance: 1.634 ns/day, 14.685 hours/ns, 18.916 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.646 | 52.646 | 52.646 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038131 | 0.038131 | 0.038131 | 0.0 | 0.07 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16309 | 0.16309 | 0.16309 | 0.0 | 0.31 Other | | 0.01853 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326604.0 ave 326604 max 326604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326604 Ave neighs/atom = 81.651000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.382610040661, Press = -0.187521215881501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -22736.813 -22736.813 -22909.496 -22909.496 334.06598 334.06598 60662.683 60662.683 2094.0779 2094.0779 63000 -22731.218 -22731.218 -22905.196 -22905.196 336.57222 336.57222 60724.861 60724.861 -183.82575 -183.82575 Loop time of 54.6113 on 1 procs for 1000 steps with 4000 atoms Performance: 1.582 ns/day, 15.170 hours/ns, 18.311 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.372 | 54.372 | 54.372 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03741 | 0.03741 | 0.03741 | 0.0 | 0.07 Output | 2.57e-05 | 2.57e-05 | 2.57e-05 | 0.0 | 0.00 Modify | 0.18291 | 0.18291 | 0.18291 | 0.0 | 0.33 Other | | 0.01851 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327038.0 ave 327038 max 327038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327038 Ave neighs/atom = 81.759500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.357063620607, Press = 0.251770869209777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -22731.218 -22731.218 -22905.196 -22905.196 336.57222 336.57222 60724.861 60724.861 -183.82575 -183.82575 64000 -22737.508 -22737.508 -22911.277 -22911.277 336.16767 336.16767 60689.509 60689.509 543.50769 543.50769 Loop time of 53.9448 on 1 procs for 1000 steps with 4000 atoms Performance: 1.602 ns/day, 14.985 hours/ns, 18.537 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.704 | 53.704 | 53.704 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058085 | 0.058085 | 0.058085 | 0.0 | 0.11 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16394 | 0.16394 | 0.16394 | 0.0 | 0.30 Other | | 0.01854 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326874.0 ave 326874 max 326874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326874 Ave neighs/atom = 81.718500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.406448847495, Press = -0.548706954429545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -22737.508 -22737.508 -22911.277 -22911.277 336.16767 336.16767 60689.509 60689.509 543.50769 543.50769 65000 -22734.575 -22734.575 -22908.73 -22908.73 336.91569 336.91569 60683.23 60683.23 1220.0975 1220.0975 Loop time of 54.2348 on 1 procs for 1000 steps with 4000 atoms Performance: 1.593 ns/day, 15.065 hours/ns, 18.438 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.015 | 54.015 | 54.015 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037879 | 0.037879 | 0.037879 | 0.0 | 0.07 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16351 | 0.16351 | 0.16351 | 0.0 | 0.30 Other | | 0.01845 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326944.0 ave 326944 max 326944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326944 Ave neighs/atom = 81.736000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.402833698193, Press = 0.873262856619802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -22734.575 -22734.575 -22908.73 -22908.73 336.91569 336.91569 60683.23 60683.23 1220.0975 1220.0975 66000 -22738.017 -22738.017 -22907.322 -22907.322 327.5321 327.5321 60846.675 60846.675 -6269.6695 -6269.6695 Loop time of 49.8108 on 1 procs for 1000 steps with 4000 atoms Performance: 1.735 ns/day, 13.836 hours/ns, 20.076 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.592 | 49.592 | 49.592 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037435 | 0.037435 | 0.037435 | 0.0 | 0.08 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.1625 | 0.1625 | 0.1625 | 0.0 | 0.33 Other | | 0.0184 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326998.0 ave 326998 max 326998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326998 Ave neighs/atom = 81.749500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.396951606875, Press = -0.282714300952157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -22738.017 -22738.017 -22907.322 -22907.322 327.5321 327.5321 60846.675 60846.675 -6269.6695 -6269.6695 67000 -22732.031 -22732.031 -22905.057 -22905.057 334.73119 334.73119 60668.541 60668.541 2464.5479 2464.5479 Loop time of 48.7154 on 1 procs for 1000 steps with 4000 atoms Performance: 1.774 ns/day, 13.532 hours/ns, 20.527 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.5 | 48.5 | 48.5 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03703 | 0.03703 | 0.03703 | 0.0 | 0.08 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.15997 | 0.15997 | 0.15997 | 0.0 | 0.33 Other | | 0.01835 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326188.0 ave 326188 max 326188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326188 Ave neighs/atom = 81.547000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.409896650271, Press = -0.366685654649395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -22732.031 -22732.031 -22905.057 -22905.057 334.73119 334.73119 60668.541 60668.541 2464.5479 2464.5479 68000 -22738.21 -22738.21 -22910.39 -22910.39 333.09501 333.09501 60691.293 60691.293 525.4375 525.4375 Loop time of 47.762 on 1 procs for 1000 steps with 4000 atoms Performance: 1.809 ns/day, 13.267 hours/ns, 20.937 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.55 | 47.55 | 47.55 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036525 | 0.036525 | 0.036525 | 0.0 | 0.08 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.15752 | 0.15752 | 0.15752 | 0.0 | 0.33 Other | | 0.01781 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327034.0 ave 327034 max 327034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327034 Ave neighs/atom = 81.758500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.43697378428, Press = 0.412951935928339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -22738.21 -22738.21 -22910.39 -22910.39 333.09501 333.09501 60691.293 60691.293 525.4375 525.4375 69000 -22731.305 -22731.305 -22906.652 -22906.652 339.22215 339.22215 60709.431 60709.431 244.77673 244.77673 Loop time of 47.3767 on 1 procs for 1000 steps with 4000 atoms Performance: 1.824 ns/day, 13.160 hours/ns, 21.107 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.167 | 47.167 | 47.167 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036081 | 0.036081 | 0.036081 | 0.0 | 0.08 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.15608 | 0.15608 | 0.15608 | 0.0 | 0.33 Other | | 0.01761 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326812.0 ave 326812 max 326812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326812 Ave neighs/atom = 81.703000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.456455338881, Press = 0.68907452501178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -22731.305 -22731.305 -22906.652 -22906.652 339.22215 339.22215 60709.431 60709.431 244.77673 244.77673 70000 -22737.482 -22737.482 -22909.101 -22909.101 332.00858 332.00858 60745.109 60745.109 -1617.6919 -1617.6919 Loop time of 45.3773 on 1 procs for 1000 steps with 4000 atoms Performance: 1.904 ns/day, 12.605 hours/ns, 22.037 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.172 | 45.172 | 45.172 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034937 | 0.034937 | 0.034937 | 0.0 | 0.08 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.15313 | 0.15313 | 0.15313 | 0.0 | 0.34 Other | | 0.01726 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326862.0 ave 326862 max 326862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326862 Ave neighs/atom = 81.715500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.478077121003, Press = 0.0116242464280618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -22737.482 -22737.482 -22909.101 -22909.101 332.00858 332.00858 60745.109 60745.109 -1617.6919 -1617.6919 71000 -22735.456 -22735.456 -22908.463 -22908.463 334.69374 334.69374 60702.32 60702.32 394.57403 394.57403 Loop time of 45.9683 on 1 procs for 1000 steps with 4000 atoms Performance: 1.880 ns/day, 12.769 hours/ns, 21.754 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.762 | 45.762 | 45.762 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035143 | 0.035143 | 0.035143 | 0.0 | 0.08 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.15421 | 0.15421 | 0.15421 | 0.0 | 0.34 Other | | 0.0174 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326648.0 ave 326648 max 326648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326648 Ave neighs/atom = 81.662000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.476508150257, Press = 0.029215183035763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -22735.456 -22735.456 -22908.463 -22908.463 334.69374 334.69374 60702.32 60702.32 394.57403 394.57403 72000 -22734.434 -22734.434 -22908.968 -22908.968 337.64923 337.64923 60735.056 60735.056 -1132.6219 -1132.6219 Loop time of 44.3836 on 1 procs for 1000 steps with 4000 atoms Performance: 1.947 ns/day, 12.329 hours/ns, 22.531 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.181 | 44.181 | 44.181 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034442 | 0.034442 | 0.034442 | 0.0 | 0.08 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.15085 | 0.15085 | 0.15085 | 0.0 | 0.34 Other | | 0.01686 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326802.0 ave 326802 max 326802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326802 Ave neighs/atom = 81.700500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.465137839328, Press = -0.088499684435361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -22734.434 -22734.434 -22908.968 -22908.968 337.64923 337.64923 60735.056 60735.056 -1132.6219 -1132.6219 73000 -22739.552 -22739.552 -22910.476 -22910.476 330.66278 330.66278 60675.983 60675.983 1346.0975 1346.0975 Loop time of 43.35 on 1 procs for 1000 steps with 4000 atoms Performance: 1.993 ns/day, 12.042 hours/ns, 23.068 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.151 | 43.151 | 43.151 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033823 | 0.033823 | 0.033823 | 0.0 | 0.08 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.14849 | 0.14849 | 0.14849 | 0.0 | 0.34 Other | | 0.01699 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326640.0 ave 326640 max 326640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326640 Ave neighs/atom = 81.660000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.4361981229, Press = -0.524623166263976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -22739.552 -22739.552 -22910.476 -22910.476 330.66278 330.66278 60675.983 60675.983 1346.0975 1346.0975 74000 -22734.306 -22734.306 -22908.866 -22908.866 337.6987 337.6987 60680.805 60680.805 1393.177 1393.177 Loop time of 43.0456 on 1 procs for 1000 steps with 4000 atoms Performance: 2.007 ns/day, 11.957 hours/ns, 23.231 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.847 | 42.847 | 42.847 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033665 | 0.033665 | 0.033665 | 0.0 | 0.08 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.14808 | 0.14808 | 0.14808 | 0.0 | 0.34 Other | | 0.01657 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327088.0 ave 327088 max 327088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327088 Ave neighs/atom = 81.772000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.401410329892, Press = 0.646914310303303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -22734.306 -22734.306 -22908.866 -22908.866 337.6987 337.6987 60680.805 60680.805 1393.177 1393.177 75000 -22737.878 -22737.878 -22907.642 -22907.642 328.41935 328.41935 60743.763 60743.763 -1464.4604 -1464.4604 Loop time of 43.1858 on 1 procs for 1000 steps with 4000 atoms Performance: 2.001 ns/day, 11.996 hours/ns, 23.156 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.987 | 42.987 | 42.987 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033672 | 0.033672 | 0.033672 | 0.0 | 0.08 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.14819 | 0.14819 | 0.14819 | 0.0 | 0.34 Other | | 0.01665 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326824.0 ave 326824 max 326824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326824 Ave neighs/atom = 81.706000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.39253052269, Press = -0.0353420703895972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -22737.878 -22737.878 -22907.642 -22907.642 328.41935 328.41935 60743.763 60743.763 -1464.4604 -1464.4604 76000 -22729.845 -22729.845 -22905.089 -22905.089 339.02037 339.02037 60744.808 60744.808 -1061.0904 -1061.0904 Loop time of 43.7464 on 1 procs for 1000 steps with 4000 atoms Performance: 1.975 ns/day, 12.152 hours/ns, 22.859 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.546 | 43.546 | 43.546 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033614 | 0.033614 | 0.033614 | 0.0 | 0.08 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.14971 | 0.14971 | 0.14971 | 0.0 | 0.34 Other | | 0.01652 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326656.0 ave 326656 max 326656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326656 Ave neighs/atom = 81.664000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.40997946658, Press = -0.101582832546232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -22729.845 -22729.845 -22905.089 -22905.089 339.02037 339.02037 60744.808 60744.808 -1061.0904 -1061.0904 77000 -22735.613 -22735.613 -22908.596 -22908.596 334.64593 334.64593 60695.225 60695.225 687.53827 687.53827 Loop time of 44.5117 on 1 procs for 1000 steps with 4000 atoms Performance: 1.941 ns/day, 12.364 hours/ns, 22.466 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.31 | 44.31 | 44.31 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034369 | 0.034369 | 0.034369 | 0.0 | 0.08 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.15063 | 0.15063 | 0.15063 | 0.0 | 0.34 Other | | 0.01688 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326572.0 ave 326572 max 326572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326572 Ave neighs/atom = 81.643000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.410817723235, Press = -0.19575217322906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -22735.613 -22735.613 -22908.596 -22908.596 334.64593 334.64593 60695.225 60695.225 687.53827 687.53827 78000 -22740.663 -22740.663 -22908.644 -22908.644 324.97134 324.97134 60754.477 60754.477 -2089.5105 -2089.5105 Loop time of 42.8879 on 1 procs for 1000 steps with 4000 atoms Performance: 2.015 ns/day, 11.913 hours/ns, 23.317 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.69 | 42.69 | 42.69 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033872 | 0.033872 | 0.033872 | 0.0 | 0.08 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.14763 | 0.14763 | 0.14763 | 0.0 | 0.34 Other | | 0.01655 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326764.0 ave 326764 max 326764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326764 Ave neighs/atom = 81.691000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.412067489591, Press = -0.0236087116462868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -22740.663 -22740.663 -22908.644 -22908.644 324.97134 324.97134 60754.477 60754.477 -2089.5105 -2089.5105 79000 -22733.142 -22733.142 -22906.616 -22906.616 335.59599 335.59599 60731.694 60731.694 -682.3389 -682.3389 Loop time of 42.8419 on 1 procs for 1000 steps with 4000 atoms Performance: 2.017 ns/day, 11.901 hours/ns, 23.342 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.645 | 42.645 | 42.645 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033487 | 0.033487 | 0.033487 | 0.0 | 0.08 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.14728 | 0.14728 | 0.14728 | 0.0 | 0.34 Other | | 0.01653 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326632.0 ave 326632 max 326632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326632 Ave neighs/atom = 81.658000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.410944337675, Press = -0.0969853895730788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -22733.142 -22733.142 -22906.616 -22906.616 335.59599 335.59599 60731.694 60731.694 -682.3389 -682.3389 80000 -22736.058 -22736.058 -22908.478 -22908.478 333.55772 333.55772 60662.521 60662.521 2168.6793 2168.6793 Loop time of 44.2671 on 1 procs for 1000 steps with 4000 atoms Performance: 1.952 ns/day, 12.296 hours/ns, 22.590 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.066 | 44.066 | 44.066 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034215 | 0.034215 | 0.034215 | 0.0 | 0.08 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.15025 | 0.15025 | 0.15025 | 0.0 | 0.34 Other | | 0.01683 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326876.0 ave 326876 max 326876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326876 Ave neighs/atom = 81.719000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.39571828461, Press = -0.147020839971918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -22736.058 -22736.058 -22908.478 -22908.478 333.55772 333.55772 60662.521 60662.521 2168.6793 2168.6793 81000 -22735.932 -22735.932 -22909.946 -22909.946 336.64159 336.64159 60699.241 60699.241 284.50807 284.50807 Loop time of 44.333 on 1 procs for 1000 steps with 4000 atoms Performance: 1.949 ns/day, 12.315 hours/ns, 22.557 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.132 | 44.132 | 44.132 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033969 | 0.033969 | 0.033969 | 0.0 | 0.08 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.14995 | 0.14995 | 0.14995 | 0.0 | 0.34 Other | | 0.01677 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327194.0 ave 327194 max 327194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327194 Ave neighs/atom = 81.798500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.421439987136, Press = 0.682821385036783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -22735.932 -22735.932 -22909.946 -22909.946 336.64159 336.64159 60699.241 60699.241 284.50807 284.50807 82000 -22733.295 -22733.295 -22907.098 -22907.098 336.23484 336.23484 60778.071 60778.071 -2922.5887 -2922.5887 Loop time of 43.517 on 1 procs for 1000 steps with 4000 atoms Performance: 1.985 ns/day, 12.088 hours/ns, 22.980 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.318 | 43.318 | 43.318 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03401 | 0.03401 | 0.03401 | 0.0 | 0.08 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.14865 | 0.14865 | 0.14865 | 0.0 | 0.34 Other | | 0.0167 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326974.0 ave 326974 max 326974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326974 Ave neighs/atom = 81.743500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.416242116145, Press = -0.385684064876718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -22733.295 -22733.295 -22907.098 -22907.098 336.23484 336.23484 60778.071 60778.071 -2922.5887 -2922.5887 83000 -22735.981 -22735.981 -22910.178 -22910.178 336.99615 336.99615 60734.549 60734.549 -1243.7895 -1243.7895 Loop time of 44.472 on 1 procs for 1000 steps with 4000 atoms Performance: 1.943 ns/day, 12.353 hours/ns, 22.486 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.27 | 44.27 | 44.27 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034207 | 0.034207 | 0.034207 | 0.0 | 0.08 Output | 6.06e-05 | 6.06e-05 | 6.06e-05 | 0.0 | 0.00 Modify | 0.15085 | 0.15085 | 0.15085 | 0.0 | 0.34 Other | | 0.01681 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326538.0 ave 326538 max 326538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326538 Ave neighs/atom = 81.634500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.427006279683, Press = 0.0706641043145862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -22735.981 -22735.981 -22910.178 -22910.178 336.99615 336.99615 60734.549 60734.549 -1243.7895 -1243.7895 84000 -22736.74 -22736.74 -22911.253 -22911.253 337.60737 337.60737 60688.568 60688.568 716.28572 716.28572 Loop time of 44.3758 on 1 procs for 1000 steps with 4000 atoms Performance: 1.947 ns/day, 12.327 hours/ns, 22.535 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.175 | 44.175 | 44.175 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034389 | 0.034389 | 0.034389 | 0.0 | 0.08 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.15006 | 0.15006 | 0.15006 | 0.0 | 0.34 Other | | 0.01679 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326786.0 ave 326786 max 326786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326786 Ave neighs/atom = 81.696500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.439050428413, Press = -0.260108500735016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -22736.74 -22736.74 -22911.253 -22911.253 337.60737 337.60737 60688.568 60688.568 716.28572 716.28572 85000 -22738.663 -22738.663 -22908.063 -22908.063 327.71564 327.71564 60681.438 60681.438 1373.4767 1373.4767 Loop time of 44.0603 on 1 procs for 1000 steps with 4000 atoms Performance: 1.961 ns/day, 12.239 hours/ns, 22.696 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.86 | 43.86 | 43.86 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033899 | 0.033899 | 0.033899 | 0.0 | 0.08 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.14946 | 0.14946 | 0.14946 | 0.0 | 0.34 Other | | 0.01683 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326886.0 ave 326886 max 326886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326886 Ave neighs/atom = 81.721500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.438279022827, Press = 0.427334411301987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -22738.663 -22738.663 -22908.063 -22908.063 327.71564 327.71564 60681.438 60681.438 1373.4767 1373.4767 86000 -22734.771 -22734.771 -22906.276 -22906.276 331.78856 331.78856 60776.646 60776.646 -2768.4833 -2768.4833 Loop time of 43.4132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.990 ns/day, 12.059 hours/ns, 23.034 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.215 | 43.215 | 43.215 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033709 | 0.033709 | 0.033709 | 0.0 | 0.08 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.14799 | 0.14799 | 0.14799 | 0.0 | 0.34 Other | | 0.01648 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327102.0 ave 327102 max 327102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327102 Ave neighs/atom = 81.775500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.454348405891, Press = 0.16855656904274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -22734.771 -22734.771 -22906.276 -22906.276 331.78856 331.78856 60776.646 60776.646 -2768.4833 -2768.4833 87000 -22738.28 -22738.28 -22909.751 -22909.751 331.72211 331.72211 60705.03 60705.03 52.081298 52.081298 Loop time of 43.1084 on 1 procs for 1000 steps with 4000 atoms Performance: 2.004 ns/day, 11.975 hours/ns, 23.197 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.91 | 42.91 | 42.91 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033571 | 0.033571 | 0.033571 | 0.0 | 0.08 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.14809 | 0.14809 | 0.14809 | 0.0 | 0.34 Other | | 0.01656 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326454.0 ave 326454 max 326454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326454 Ave neighs/atom = 81.613500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.444152402403, Press = 0.0411082548208233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -22738.28 -22738.28 -22909.751 -22909.751 331.72211 331.72211 60705.03 60705.03 52.081298 52.081298 88000 -22737.859 -22737.859 -22910.384 -22910.384 333.76065 333.76065 60706.246 60706.246 89.888122 89.888122 Loop time of 42.7389 on 1 procs for 1000 steps with 4000 atoms Performance: 2.022 ns/day, 11.872 hours/ns, 23.398 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.542 | 42.542 | 42.542 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033551 | 0.033551 | 0.033551 | 0.0 | 0.08 Output | 5.32e-05 | 5.32e-05 | 5.32e-05 | 0.0 | 0.00 Modify | 0.14685 | 0.14685 | 0.14685 | 0.0 | 0.34 Other | | 0.01645 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326758.0 ave 326758 max 326758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326758 Ave neighs/atom = 81.689500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.453554656658, Press = -0.192022736196298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -22737.859 -22737.859 -22910.384 -22910.384 333.76065 333.76065 60706.246 60706.246 89.888122 89.888122 89000 -22735.99 -22735.99 -22909.447 -22909.447 335.5651 335.5651 60718.926 60718.926 -563.40319 -563.40319 Loop time of 43.8621 on 1 procs for 1000 steps with 4000 atoms Performance: 1.970 ns/day, 12.184 hours/ns, 22.799 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.662 | 43.662 | 43.662 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03383 | 0.03383 | 0.03383 | 0.0 | 0.08 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.14931 | 0.14931 | 0.14931 | 0.0 | 0.34 Other | | 0.01666 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326822.0 ave 326822 max 326822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326822 Ave neighs/atom = 81.705500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.460791369338, Press = -0.29182223889499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -22735.99 -22735.99 -22909.447 -22909.447 335.5651 335.5651 60718.926 60718.926 -563.40319 -563.40319 90000 -22735.324 -22735.324 -22908.536 -22908.536 335.09095 335.09095 60658.316 60658.316 2398.8212 2398.8212 Loop time of 42.1419 on 1 procs for 1000 steps with 4000 atoms Performance: 2.050 ns/day, 11.706 hours/ns, 23.729 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.946 | 41.946 | 41.946 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034347 | 0.034347 | 0.034347 | 0.0 | 0.08 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.14563 | 0.14563 | 0.14563 | 0.0 | 0.35 Other | | 0.01617 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326778.0 ave 326778 max 326778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326778 Ave neighs/atom = 81.694500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.470547666502, Press = 0.228754544262598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -22735.324 -22735.324 -22908.536 -22908.536 335.09095 335.09095 60658.316 60658.316 2398.8212 2398.8212 91000 -22734.845 -22734.845 -22906.202 -22906.202 331.5018 331.5018 60733.902 60733.902 -894.04704 -894.04704 Loop time of 42.3425 on 1 procs for 1000 steps with 4000 atoms Performance: 2.041 ns/day, 11.762 hours/ns, 23.617 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.147 | 42.147 | 42.147 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033195 | 0.033195 | 0.033195 | 0.0 | 0.08 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.14592 | 0.14592 | 0.14592 | 0.0 | 0.34 Other | | 0.01628 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327206.0 ave 327206 max 327206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327206 Ave neighs/atom = 81.801500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.462378946246, Press = 0.276276315820846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -22734.845 -22734.845 -22906.202 -22906.202 331.5018 331.5018 60733.902 60733.902 -894.04704 -894.04704 92000 -22737.284 -22737.284 -22908.845 -22908.845 331.89766 331.89766 60735.622 60735.622 -1188.5672 -1188.5672 Loop time of 42.4857 on 1 procs for 1000 steps with 4000 atoms Performance: 2.034 ns/day, 11.802 hours/ns, 23.537 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.291 | 42.291 | 42.291 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033095 | 0.033095 | 0.033095 | 0.0 | 0.08 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.14567 | 0.14567 | 0.14567 | 0.0 | 0.34 Other | | 0.01623 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326768.0 ave 326768 max 326768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326768 Ave neighs/atom = 81.692000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.464743981526, Press = -0.0168471903170759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -22737.284 -22737.284 -22908.845 -22908.845 331.89766 331.89766 60735.622 60735.622 -1188.5672 -1188.5672 93000 -22737.605 -22737.605 -22909.36 -22909.36 332.27158 332.27158 60685.857 60685.857 1047.1931 1047.1931 Loop time of 42.3088 on 1 procs for 1000 steps with 4000 atoms Performance: 2.042 ns/day, 11.752 hours/ns, 23.636 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.113 | 42.113 | 42.113 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033286 | 0.033286 | 0.033286 | 0.0 | 0.08 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.1461 | 0.1461 | 0.1461 | 0.0 | 0.35 Other | | 0.01628 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326636.0 ave 326636 max 326636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326636 Ave neighs/atom = 81.659000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.455772663548, Press = -0.216422304883408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -22737.605 -22737.605 -22909.36 -22909.36 332.27158 332.27158 60685.857 60685.857 1047.1931 1047.1931 94000 -22735.817 -22735.817 -22909.863 -22909.863 336.70447 336.70447 60710.758 60710.758 -189.27995 -189.27995 Loop time of 42.3618 on 1 procs for 1000 steps with 4000 atoms Performance: 2.040 ns/day, 11.767 hours/ns, 23.606 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.167 | 42.167 | 42.167 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033034 | 0.033034 | 0.033034 | 0.0 | 0.08 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.14585 | 0.14585 | 0.14585 | 0.0 | 0.34 Other | | 0.01618 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327012.0 ave 327012 max 327012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327012 Ave neighs/atom = 81.753000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.458538766045, Press = 0.204886322079725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -22735.817 -22735.817 -22909.863 -22909.863 336.70447 336.70447 60710.758 60710.758 -189.27995 -189.27995 95000 -22740.662 -22740.662 -22910.208 -22910.208 327.99952 327.99952 60733.511 60733.511 -1291.6108 -1291.6108 Loop time of 42.5517 on 1 procs for 1000 steps with 4000 atoms Performance: 2.030 ns/day, 11.820 hours/ns, 23.501 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.355 | 42.355 | 42.355 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033213 | 0.033213 | 0.033213 | 0.0 | 0.08 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.1466 | 0.1466 | 0.1466 | 0.0 | 0.34 Other | | 0.0164 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326780.0 ave 326780 max 326780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326780 Ave neighs/atom = 81.695000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.446583423436, Press = -0.579137418320871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -22740.662 -22740.662 -22910.208 -22910.208 327.99952 327.99952 60733.511 60733.511 -1291.6108 -1291.6108 96000 -22733.651 -22733.651 -22908.572 -22908.572 338.39686 338.39686 60691.063 60691.063 954.855 954.855 Loop time of 42.0076 on 1 procs for 1000 steps with 4000 atoms Performance: 2.057 ns/day, 11.669 hours/ns, 23.805 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.813 | 41.813 | 41.813 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032943 | 0.032943 | 0.032943 | 0.0 | 0.08 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.1458 | 0.1458 | 0.1458 | 0.0 | 0.35 Other | | 0.01623 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326858.0 ave 326858 max 326858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326858 Ave neighs/atom = 81.714500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.438142442347, Press = 0.21344853327543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -22733.651 -22733.651 -22908.572 -22908.572 338.39686 338.39686 60691.063 60691.063 954.855 954.855 97000 -22733.973 -22733.973 -22907.869 -22907.869 336.41391 336.41391 60745.846 60745.846 -1487.05 -1487.05 Loop time of 41.2044 on 1 procs for 1000 steps with 4000 atoms Performance: 2.097 ns/day, 11.446 hours/ns, 24.269 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.013 | 41.013 | 41.013 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032433 | 0.032433 | 0.032433 | 0.0 | 0.08 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.14301 | 0.14301 | 0.14301 | 0.0 | 0.35 Other | | 0.01593 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326750.0 ave 326750 max 326750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326750 Ave neighs/atom = 81.687500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.428864951198, Press = 0.358638394112461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -22733.973 -22733.973 -22907.869 -22907.869 336.41391 336.41391 60745.846 60745.846 -1487.05 -1487.05 98000 -22736.256 -22736.256 -22911.813 -22911.813 339.6268 339.6268 60723.847 60723.847 -1013.6997 -1013.6997 Loop time of 42.1248 on 1 procs for 1000 steps with 4000 atoms Performance: 2.051 ns/day, 11.701 hours/ns, 23.739 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.93 | 41.93 | 41.93 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032913 | 0.032913 | 0.032913 | 0.0 | 0.08 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.14551 | 0.14551 | 0.14551 | 0.0 | 0.35 Other | | 0.0163 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326572.0 ave 326572 max 326572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326572 Ave neighs/atom = 81.643000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.418235962899, Press = -0.201968223753338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -22736.256 -22736.256 -22911.813 -22911.813 339.6268 339.6268 60723.847 60723.847 -1013.6997 -1013.6997 99000 -22737.461 -22737.461 -22911.81 -22911.81 337.2895 337.2895 60679.33 60679.33 1083.6848 1083.6848 Loop time of 42.0953 on 1 procs for 1000 steps with 4000 atoms Performance: 2.052 ns/day, 11.693 hours/ns, 23.756 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.9 | 41.9 | 41.9 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033113 | 0.033113 | 0.033113 | 0.0 | 0.08 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.14587 | 0.14587 | 0.14587 | 0.0 | 0.35 Other | | 0.01638 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326662.0 ave 326662 max 326662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326662 Ave neighs/atom = 81.665500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.438589092759, Press = 0.0278503465741278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -22737.461 -22737.461 -22911.81 -22911.81 337.2895 337.2895 60679.33 60679.33 1083.6848 1083.6848 100000 -22731.856 -22731.856 -22908.298 -22908.298 341.33928 341.33928 60733.603 60733.603 -979.73005 -979.73005 Loop time of 41.9303 on 1 procs for 1000 steps with 4000 atoms Performance: 2.061 ns/day, 11.647 hours/ns, 23.849 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.736 | 41.736 | 41.736 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032918 | 0.032918 | 0.032918 | 0.0 | 0.08 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.14528 | 0.14528 | 0.14528 | 0.0 | 0.35 Other | | 0.0161 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326938.0 ave 326938 max 326938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326938 Ave neighs/atom = 81.734500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.44045957919, Press = -0.00967680536326248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -22731.856 -22731.856 -22908.298 -22908.298 341.33928 341.33928 60733.603 60733.603 -979.73005 -979.73005 101000 -22735.084 -22735.084 -22909.396 -22909.396 337.21915 337.21915 60701.927 60701.927 398.68483 398.68483 Loop time of 41.3679 on 1 procs for 1000 steps with 4000 atoms Performance: 2.089 ns/day, 11.491 hours/ns, 24.173 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.173 | 41.173 | 41.173 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032657 | 0.032657 | 0.032657 | 0.0 | 0.08 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.14593 | 0.14593 | 0.14593 | 0.0 | 0.35 Other | | 0.01603 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326694.0 ave 326694 max 326694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326694 Ave neighs/atom = 81.673500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.433670369269, Press = 0.325912234718419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -22735.084 -22735.084 -22909.396 -22909.396 337.21915 337.21915 60701.927 60701.927 398.68483 398.68483 102000 -22727.885 -22727.885 -22902.752 -22902.752 338.29079 338.29079 60764.678 60764.678 -1698.113 -1698.113 Loop time of 42.9683 on 1 procs for 1000 steps with 4000 atoms Performance: 2.011 ns/day, 11.936 hours/ns, 23.273 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.771 | 42.771 | 42.771 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033342 | 0.033342 | 0.033342 | 0.0 | 0.08 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.14732 | 0.14732 | 0.14732 | 0.0 | 0.34 Other | | 0.0165 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326942.0 ave 326942 max 326942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326942 Ave neighs/atom = 81.735500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.441030339155, Press = 0.0368064774340422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -22727.885 -22727.885 -22902.752 -22902.752 338.29079 338.29079 60764.678 60764.678 -1698.113 -1698.113 103000 -22737.879 -22737.879 -22908.989 -22908.989 331.0246 331.0246 60650.244 60650.244 2804.1767 2804.1767 Loop time of 41.7341 on 1 procs for 1000 steps with 4000 atoms Performance: 2.070 ns/day, 11.593 hours/ns, 23.961 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.54 | 41.54 | 41.54 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03282 | 0.03282 | 0.03282 | 0.0 | 0.08 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.14504 | 0.14504 | 0.14504 | 0.0 | 0.35 Other | | 0.01619 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326518.0 ave 326518 max 326518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326518 Ave neighs/atom = 81.629500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.451614922119, Press = -0.341919432912634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -22737.879 -22737.879 -22908.989 -22908.989 331.0246 331.0246 60650.244 60650.244 2804.1767 2804.1767 104000 -22732.149 -22732.149 -22904.788 -22904.788 333.98159 333.98159 60720.156 60720.156 71.420982 71.420982 Loop time of 41.8922 on 1 procs for 1000 steps with 4000 atoms Performance: 2.062 ns/day, 11.637 hours/ns, 23.871 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.699 | 41.699 | 41.699 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032808 | 0.032808 | 0.032808 | 0.0 | 0.08 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.14456 | 0.14456 | 0.14456 | 0.0 | 0.35 Other | | 0.01596 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327282.0 ave 327282 max 327282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327282 Ave neighs/atom = 81.820500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.466195930206, Press = 0.226790199686308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -22732.149 -22732.149 -22904.788 -22904.788 333.98159 333.98159 60720.156 60720.156 71.420982 71.420982 105000 -22739.621 -22739.621 -22908.706 -22908.706 327.10659 327.10659 60751.541 60751.541 -2004.3779 -2004.3779 Loop time of 42.8503 on 1 procs for 1000 steps with 4000 atoms Performance: 2.016 ns/day, 11.903 hours/ns, 23.337 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.653 | 42.653 | 42.653 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033421 | 0.033421 | 0.033421 | 0.0 | 0.08 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.14713 | 0.14713 | 0.14713 | 0.0 | 0.34 Other | | 0.01653 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326680.0 ave 326680 max 326680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326680 Ave neighs/atom = 81.670000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.4650086689, Press = 0.0455048805382423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -22739.621 -22739.621 -22908.706 -22908.706 327.10659 327.10659 60751.541 60751.541 -2004.3779 -2004.3779 106000 -22734.664 -22734.664 -22909.816 -22909.816 338.84221 338.84221 60613.418 60613.418 4439.1641 4439.1641 Loop time of 42.4991 on 1 procs for 1000 steps with 4000 atoms Performance: 2.033 ns/day, 11.805 hours/ns, 23.530 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.303 | 42.303 | 42.303 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033161 | 0.033161 | 0.033161 | 0.0 | 0.08 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.14666 | 0.14666 | 0.14666 | 0.0 | 0.35 Other | | 0.01632 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326600.0 ave 326600 max 326600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326600 Ave neighs/atom = 81.650000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.461095895474, Press = -0.163336384298805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -22734.664 -22734.664 -22909.816 -22909.816 338.84221 338.84221 60613.418 60613.418 4439.1641 4439.1641 107000 -22737.886 -22737.886 -22908.722 -22908.722 330.49415 330.49415 60699.561 60699.561 462.65346 462.65346 Loop time of 42.6586 on 1 procs for 1000 steps with 4000 atoms Performance: 2.025 ns/day, 11.850 hours/ns, 23.442 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.463 | 42.463 | 42.463 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033067 | 0.033067 | 0.033067 | 0.0 | 0.08 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.14637 | 0.14637 | 0.14637 | 0.0 | 0.34 Other | | 0.01621 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327228.0 ave 327228 max 327228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327228 Ave neighs/atom = 81.807000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.453180953395, Press = 0.161709674414813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -22737.886 -22737.886 -22908.722 -22908.722 330.49415 330.49415 60699.561 60699.561 462.65346 462.65346 108000 -22739.25 -22739.25 -22911.206 -22911.206 332.66113 332.66113 60749.483 60749.483 -2188.6214 -2188.6214 Loop time of 42.2539 on 1 procs for 1000 steps with 4000 atoms Performance: 2.045 ns/day, 11.737 hours/ns, 23.666 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.059 | 42.059 | 42.059 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033059 | 0.033059 | 0.033059 | 0.0 | 0.08 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.14556 | 0.14556 | 0.14556 | 0.0 | 0.34 Other | | 0.01645 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326844.0 ave 326844 max 326844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326844 Ave neighs/atom = 81.711000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.450553633975, Press = -0.212195818542675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -22739.25 -22739.25 -22911.206 -22911.206 332.66113 332.66113 60749.483 60749.483 -2188.6214 -2188.6214 109000 -22736.983 -22736.983 -22908.754 -22908.754 332.30407 332.30407 60694.667 60694.667 642.14232 642.14232 Loop time of 42.7422 on 1 procs for 1000 steps with 4000 atoms Performance: 2.021 ns/day, 11.873 hours/ns, 23.396 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.546 | 42.546 | 42.546 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0332 | 0.0332 | 0.0332 | 0.0 | 0.08 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.14678 | 0.14678 | 0.14678 | 0.0 | 0.34 Other | | 0.01631 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326442.0 ave 326442 max 326442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326442 Ave neighs/atom = 81.610500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.444904795183, Press = -0.157544919492316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -22736.983 -22736.983 -22908.754 -22908.754 332.30407 332.30407 60694.667 60694.667 642.14232 642.14232 110000 -22742.334 -22742.334 -22911.025 -22911.025 326.34363 326.34363 60665.049 60665.049 1645.6196 1645.6196 Loop time of 42.0735 on 1 procs for 1000 steps with 4000 atoms Performance: 2.054 ns/day, 11.687 hours/ns, 23.768 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.878 | 41.878 | 41.878 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032905 | 0.032905 | 0.032905 | 0.0 | 0.08 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.14583 | 0.14583 | 0.14583 | 0.0 | 0.35 Other | | 0.01621 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326852.0 ave 326852 max 326852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326852 Ave neighs/atom = 81.713000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.409951438078, Press = 0.406657469475906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -22742.334 -22742.334 -22911.025 -22911.025 326.34363 326.34363 60665.049 60665.049 1645.6196 1645.6196 111000 -22735.65 -22735.65 -22906.699 -22906.699 330.90541 330.90541 60770.656 60770.656 -2566.9489 -2566.9489 Loop time of 41.8774 on 1 procs for 1000 steps with 4000 atoms Performance: 2.063 ns/day, 11.633 hours/ns, 23.879 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.683 | 41.683 | 41.683 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033283 | 0.033283 | 0.033283 | 0.0 | 0.08 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.14517 | 0.14517 | 0.14517 | 0.0 | 0.35 Other | | 0.01619 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326976.0 ave 326976 max 326976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326976 Ave neighs/atom = 81.744000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.403856480253, Press = -0.220084838154575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -22735.65 -22735.65 -22906.699 -22906.699 330.90541 330.90541 60770.656 60770.656 -2566.9489 -2566.9489 112000 -22742.384 -22742.384 -22912.333 -22912.333 328.7781 328.7781 60702.231 60702.231 -93.915295 -93.915295 Loop time of 41.4343 on 1 procs for 1000 steps with 4000 atoms Performance: 2.085 ns/day, 11.510 hours/ns, 24.135 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.242 | 41.242 | 41.242 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032613 | 0.032613 | 0.032613 | 0.0 | 0.08 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.14409 | 0.14409 | 0.14409 | 0.0 | 0.35 Other | | 0.01605 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326576.0 ave 326576 max 326576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326576 Ave neighs/atom = 81.644000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.382556748551, Press = -0.186546216305621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -22742.384 -22742.384 -22912.333 -22912.333 328.7781 328.7781 60702.231 60702.231 -93.915295 -93.915295 113000 -22735.479 -22735.479 -22910.458 -22910.458 338.50969 338.50969 60673.196 60673.196 1536.2734 1536.2734 Loop time of 42.0665 on 1 procs for 1000 steps with 4000 atoms Performance: 2.054 ns/day, 11.685 hours/ns, 23.772 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.872 | 41.872 | 41.872 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032999 | 0.032999 | 0.032999 | 0.0 | 0.08 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.14571 | 0.14571 | 0.14571 | 0.0 | 0.35 Other | | 0.01618 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326786.0 ave 326786 max 326786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326786 Ave neighs/atom = 81.696500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.38331916987, Press = 0.195919736062618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -22735.479 -22735.479 -22910.458 -22910.458 338.50969 338.50969 60673.196 60673.196 1536.2734 1536.2734 114000 -22737.935 -22737.935 -22910.595 -22910.595 334.02228 334.02228 60711.94 60711.94 -377.90073 -377.90073 Loop time of 41.8341 on 1 procs for 1000 steps with 4000 atoms Performance: 2.065 ns/day, 11.621 hours/ns, 23.904 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.64 | 41.64 | 41.64 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032898 | 0.032898 | 0.032898 | 0.0 | 0.08 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.14504 | 0.14504 | 0.14504 | 0.0 | 0.35 Other | | 0.01618 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327138.0 ave 327138 max 327138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327138 Ave neighs/atom = 81.784500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.361354099271, Press = 0.0612751822410396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -22737.935 -22737.935 -22910.595 -22910.595 334.02228 334.02228 60711.94 60711.94 -377.90073 -377.90073 115000 -22740.937 -22740.937 -22916.403 -22916.403 339.45053 339.45053 60667.236 60667.236 1053.8658 1053.8658 Loop time of 41.2084 on 1 procs for 1000 steps with 4000 atoms Performance: 2.097 ns/day, 11.447 hours/ns, 24.267 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.016 | 41.016 | 41.016 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03248 | 0.03248 | 0.03248 | 0.0 | 0.08 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.14393 | 0.14393 | 0.14393 | 0.0 | 0.35 Other | | 0.01595 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326898.0 ave 326898 max 326898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326898 Ave neighs/atom = 81.724500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.363832147129, Press = -0.168677089045839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -22740.937 -22740.937 -22916.403 -22916.403 339.45053 339.45053 60667.236 60667.236 1053.8658 1053.8658 116000 -22737.619 -22737.619 -22909.985 -22909.985 333.45272 333.45272 60691.426 60691.426 533.33259 533.33259 Loop time of 41.3868 on 1 procs for 1000 steps with 4000 atoms Performance: 2.088 ns/day, 11.496 hours/ns, 24.162 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.195 | 41.195 | 41.195 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032471 | 0.032471 | 0.032471 | 0.0 | 0.08 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.14385 | 0.14385 | 0.14385 | 0.0 | 0.35 Other | | 0.01593 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326834.0 ave 326834 max 326834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326834 Ave neighs/atom = 81.708500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 60708.9434993331 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0