# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.867570169270039*${_u_distance} variable latticeconst_converted equal 2.867570169270039*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86757016927004 Lattice spacing in x,y,z = 2.8675702 2.8675702 2.8675702 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.675702 28.675702 28.675702) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23579.9110015415 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23579.9110015415/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23579.9110015415/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23579.9110015415/(1*1*${_u_distance}) variable V0_metal equal 23579.9110015415/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23579.9110015415*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23579.9110015415 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8494.5875 -8494.5875 -8559.9992 -8559.9992 253.15 253.15 23579.911 23579.911 2963.01 2963.01 1000 -8430.604 -8430.604 -8495.6305 -8495.6305 251.65951 251.65951 23791.563 23791.563 -2529.3618 -2529.3618 Loop time of 99.8575 on 1 procs for 1000 steps with 2000 atoms Performance: 0.865 ns/day, 27.738 hours/ns, 10.014 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.736 | 99.736 | 99.736 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027084 | 0.027084 | 0.027084 | 0.0 | 0.03 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.083873 | 0.083873 | 0.083873 | 0.0 | 0.08 Other | | 0.01092 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8430.604 -8430.604 -8495.6305 -8495.6305 251.65951 251.65951 23791.563 23791.563 -2529.3618 -2529.3618 2000 -8428.1247 -8428.1247 -8492.8544 -8492.8544 250.51088 250.51088 23746.265 23746.265 821.21986 821.21986 Loop time of 138.881 on 1 procs for 1000 steps with 2000 atoms Performance: 0.622 ns/day, 38.578 hours/ns, 7.200 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.7 | 138.7 | 138.7 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036749 | 0.036749 | 0.036749 | 0.0 | 0.03 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.12912 | 0.12912 | 0.12912 | 0.0 | 0.09 Other | | 0.01103 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238820.0 ave 238820 max 238820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238820 Ave neighs/atom = 119.41000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8428.1247 -8428.1247 -8492.8544 -8492.8544 250.51088 250.51088 23746.265 23746.265 821.21986 821.21986 3000 -8430.8402 -8430.8402 -8494.7512 -8494.7512 247.34218 247.34218 23758.304 23758.304 -129.3178 -129.3178 Loop time of 138.001 on 1 procs for 1000 steps with 2000 atoms Performance: 0.626 ns/day, 38.334 hours/ns, 7.246 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.8 | 137.8 | 137.8 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026325 | 0.026325 | 0.026325 | 0.0 | 0.02 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.16581 | 0.16581 | 0.16581 | 0.0 | 0.12 Other | | 0.01124 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239810.0 ave 239810 max 239810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239810 Ave neighs/atom = 119.90500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8430.8402 -8430.8402 -8494.7512 -8494.7512 247.34218 247.34218 23758.304 23758.304 -129.3178 -129.3178 4000 -8428.0376 -8428.0376 -8492.1862 -8492.1862 248.26178 248.26178 23763.753 23763.753 -295.55638 -295.55638 Loop time of 141.64 on 1 procs for 1000 steps with 2000 atoms Performance: 0.610 ns/day, 39.344 hours/ns, 7.060 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.38 | 141.38 | 141.38 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087692 | 0.087692 | 0.087692 | 0.0 | 0.06 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.14535 | 0.14535 | 0.14535 | 0.0 | 0.10 Other | | 0.03122 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239310.0 ave 239310 max 239310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239310 Ave neighs/atom = 119.65500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8428.0376 -8428.0376 -8492.1862 -8492.1862 248.26178 248.26178 23763.753 23763.753 -295.55638 -295.55638 5000 -8431.1829 -8431.1829 -8495.7794 -8495.7794 249.99514 249.99514 23750.27 23750.27 253.93177 253.93177 Loop time of 136.728 on 1 procs for 1000 steps with 2000 atoms Performance: 0.632 ns/day, 37.980 hours/ns, 7.314 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.52 | 136.52 | 136.52 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046596 | 0.046596 | 0.046596 | 0.0 | 0.03 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.12921 | 0.12921 | 0.12921 | 0.0 | 0.09 Other | | 0.03106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239558.0 ave 239558 max 239558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239558 Ave neighs/atom = 119.77900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 248.50373196514, Press = -1363.56615503156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8431.1829 -8431.1829 -8495.7794 -8495.7794 249.99514 249.99514 23750.27 23750.27 253.93177 253.93177 6000 -8431.6658 -8431.6658 -8494.2599 -8494.2599 242.24563 242.24563 23746.479 23746.479 611.56145 611.56145 Loop time of 139.368 on 1 procs for 1000 steps with 2000 atoms Performance: 0.620 ns/day, 38.713 hours/ns, 7.175 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.22 | 139.22 | 139.22 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028153 | 0.028153 | 0.028153 | 0.0 | 0.02 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.11347 | 0.11347 | 0.11347 | 0.0 | 0.08 Other | | 0.01102 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239438.0 ave 239438 max 239438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239438 Ave neighs/atom = 119.71900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.859421140142, Press = -18.4895694836737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8431.6658 -8431.6658 -8494.2599 -8494.2599 242.24563 242.24563 23746.479 23746.479 611.56145 611.56145 7000 -8427.0011 -8427.0011 -8493.5044 -8493.5044 257.37461 257.37461 23755.063 23755.063 313.43704 313.43704 Loop time of 140.584 on 1 procs for 1000 steps with 2000 atoms Performance: 0.615 ns/day, 39.051 hours/ns, 7.113 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.23 | 140.23 | 140.23 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066415 | 0.066415 | 0.066415 | 0.0 | 0.05 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.28107 | 0.28107 | 0.28107 | 0.0 | 0.20 Other | | 0.01159 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239702.0 ave 239702 max 239702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239702 Ave neighs/atom = 119.85100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.827532255887, Press = -39.4565791360786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8427.0011 -8427.0011 -8493.5044 -8493.5044 257.37461 257.37461 23755.063 23755.063 313.43704 313.43704 8000 -8428.5166 -8428.5166 -8494.9296 -8494.9296 257.02506 257.02506 23765.075 23765.075 -606.03937 -606.03937 Loop time of 136.636 on 1 procs for 1000 steps with 2000 atoms Performance: 0.632 ns/day, 37.954 hours/ns, 7.319 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.28 | 136.28 | 136.28 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096367 | 0.096367 | 0.096367 | 0.0 | 0.07 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.25028 | 0.25028 | 0.25028 | 0.0 | 0.18 Other | | 0.01128 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239492.0 ave 239492 max 239492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239492 Ave neighs/atom = 119.74600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.172574123338, Press = -10.1662837860281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8428.5166 -8428.5166 -8494.9296 -8494.9296 257.02506 257.02506 23765.075 23765.075 -606.03937 -606.03937 9000 -8430.8598 -8430.8598 -8495.8272 -8495.8272 251.43034 251.43034 23735.961 23735.961 1265.5454 1265.5454 Loop time of 133.677 on 1 procs for 1000 steps with 2000 atoms Performance: 0.646 ns/day, 37.132 hours/ns, 7.481 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.51 | 133.51 | 133.51 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026516 | 0.026516 | 0.026516 | 0.0 | 0.02 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.12869 | 0.12869 | 0.12869 | 0.0 | 0.10 Other | | 0.01087 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239340.0 ave 239340 max 239340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239340 Ave neighs/atom = 119.67000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.13604617845, Press = -22.5211970060721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8430.8598 -8430.8598 -8495.8272 -8495.8272 251.43034 251.43034 23735.961 23735.961 1265.5454 1265.5454 10000 -8428.1109 -8428.1109 -8494.7871 -8494.7871 258.04386 258.04386 23782.463 23782.463 -1693.3948 -1693.3948 Loop time of 134.15 on 1 procs for 1000 steps with 2000 atoms Performance: 0.644 ns/day, 37.264 hours/ns, 7.454 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.95 | 133.95 | 133.95 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056281 | 0.056281 | 0.056281 | 0.0 | 0.04 Output | 2.56e-05 | 2.56e-05 | 2.56e-05 | 0.0 | 0.00 Modify | 0.13501 | 0.13501 | 0.13501 | 0.0 | 0.10 Other | | 0.01098 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239850.0 ave 239850 max 239850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239850 Ave neighs/atom = 119.92500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.368469344267, Press = -6.47888301102271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8428.1109 -8428.1109 -8494.7871 -8494.7871 258.04386 258.04386 23782.463 23782.463 -1693.3948 -1693.3948 11000 -8428.9022 -8428.9022 -8494.3007 -8494.3007 253.09924 253.09924 23740.027 23740.027 1286.9104 1286.9104 Loop time of 135.668 on 1 procs for 1000 steps with 2000 atoms Performance: 0.637 ns/day, 37.686 hours/ns, 7.371 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.29 | 135.29 | 135.29 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10078 | 0.10078 | 0.10078 | 0.0 | 0.07 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.24587 | 0.24587 | 0.24587 | 0.0 | 0.18 Other | | 0.03133 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238910.0 ave 238910 max 238910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238910 Ave neighs/atom = 119.45500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.110473968892, Press = -13.1848314199938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8428.9022 -8428.9022 -8494.3007 -8494.3007 253.09924 253.09924 23740.027 23740.027 1286.9104 1286.9104 12000 -8431.2981 -8431.2981 -8495.1106 -8495.1106 246.9607 246.9607 23781.551 23781.551 -1852.2993 -1852.2993 Loop time of 132.873 on 1 procs for 1000 steps with 2000 atoms Performance: 0.650 ns/day, 36.909 hours/ns, 7.526 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.63 | 132.63 | 132.63 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056153 | 0.056153 | 0.056153 | 0.0 | 0.04 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.17844 | 0.17844 | 0.17844 | 0.0 | 0.13 Other | | 0.01096 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239738.0 ave 239738 max 239738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239738 Ave neighs/atom = 119.86900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.880488403244, Press = -5.46145687440205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8431.2981 -8431.2981 -8495.1106 -8495.1106 246.9607 246.9607 23781.551 23781.551 -1852.2993 -1852.2993 13000 -8427.8888 -8427.8888 -8493.7907 -8493.7907 255.0473 255.0473 23718.777 23718.777 2851.7043 2851.7043 Loop time of 128.02 on 1 procs for 1000 steps with 2000 atoms Performance: 0.675 ns/day, 35.561 hours/ns, 7.811 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.79 | 127.79 | 127.79 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028825 | 0.028825 | 0.028825 | 0.0 | 0.02 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.19013 | 0.19013 | 0.19013 | 0.0 | 0.15 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238910.0 ave 238910 max 238910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238910 Ave neighs/atom = 119.45500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.728400552337, Press = -7.46734232925013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8427.8888 -8427.8888 -8493.7907 -8493.7907 255.0473 255.0473 23718.777 23718.777 2851.7043 2851.7043 14000 -8432.3527 -8432.3527 -8495.8401 -8495.8401 245.70277 245.70277 23803.609 23803.609 -3479.054 -3479.054 Loop time of 125.925 on 1 procs for 1000 steps with 2000 atoms Performance: 0.686 ns/day, 34.979 hours/ns, 7.941 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.64 | 125.64 | 125.64 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066207 | 0.066207 | 0.066207 | 0.0 | 0.05 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.18952 | 0.18952 | 0.18952 | 0.0 | 0.15 Other | | 0.03096 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240168.0 ave 240168 max 240168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240168 Ave neighs/atom = 120.08400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.733815474141, Press = -4.76327411351717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8432.3527 -8432.3527 -8495.8401 -8495.8401 245.70277 245.70277 23803.609 23803.609 -3479.054 -3479.054 15000 -8427.3163 -8427.3163 -8494.5493 -8494.5493 260.19836 260.19836 23734.183 23734.183 1731.2772 1731.2772 Loop time of 121.964 on 1 procs for 1000 steps with 2000 atoms Performance: 0.708 ns/day, 33.879 hours/ns, 8.199 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.67 | 121.67 | 121.67 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096286 | 0.096286 | 0.096286 | 0.0 | 0.08 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.16266 | 0.16266 | 0.16266 | 0.0 | 0.13 Other | | 0.03088 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238608.0 ave 238608 max 238608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238608 Ave neighs/atom = 119.30400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.788544354354, Press = -5.19706813512687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8427.3163 -8427.3163 -8494.5493 -8494.5493 260.19836 260.19836 23734.183 23734.183 1731.2772 1731.2772 16000 -8430.9806 -8430.9806 -8496.3683 -8496.3683 253.0572 253.0572 23767.032 23767.032 -948.53873 -948.53873 Loop time of 120.715 on 1 procs for 1000 steps with 2000 atoms Performance: 0.716 ns/day, 33.532 hours/ns, 8.284 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.47 | 120.47 | 120.47 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065882 | 0.065882 | 0.065882 | 0.0 | 0.05 Output | 2.58e-05 | 2.58e-05 | 2.58e-05 | 0.0 | 0.00 Modify | 0.16806 | 0.16806 | 0.16806 | 0.0 | 0.14 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239678.0 ave 239678 max 239678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239678 Ave neighs/atom = 119.83900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.897026980949, Press = -4.43122006202125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8430.9806 -8430.9806 -8496.3683 -8496.3683 253.0572 253.0572 23767.032 23767.032 -948.53873 -948.53873 17000 -8424.5811 -8424.5811 -8493.7375 -8493.7375 267.64213 267.64213 23757.848 23757.848 278.40834 278.40834 Loop time of 118.547 on 1 procs for 1000 steps with 2000 atoms Performance: 0.729 ns/day, 32.930 hours/ns, 8.436 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.4 | 118.4 | 118.4 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025679 | 0.025679 | 0.025679 | 0.0 | 0.02 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.10789 | 0.10789 | 0.10789 | 0.0 | 0.09 Other | | 0.01105 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239262.0 ave 239262 max 239262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239262 Ave neighs/atom = 119.63100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.032911792709, Press = -4.80026625855982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8424.5811 -8424.5811 -8493.7375 -8493.7375 267.64213 267.64213 23757.848 23757.848 278.40834 278.40834 18000 -8429.362 -8429.362 -8495.6498 -8495.6498 256.54067 256.54067 23782.427 23782.427 -1807.4146 -1807.4146 Loop time of 113.564 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.545 hours/ns, 8.806 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.4 | 113.4 | 113.4 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025912 | 0.025912 | 0.025912 | 0.0 | 0.02 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.10808 | 0.10808 | 0.10808 | 0.0 | 0.10 Other | | 0.03087 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239580.0 ave 239580 max 239580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239580 Ave neighs/atom = 119.79000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.075222315792, Press = -3.48132090834605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8429.362 -8429.362 -8495.6498 -8495.6498 256.54067 256.54067 23782.427 23782.427 -1807.4146 -1807.4146 19000 -8433.1501 -8433.1501 -8496.3014 -8496.3014 244.40182 244.40182 23703.434 23703.434 3452.8817 3452.8817 Loop time of 108.45 on 1 procs for 1000 steps with 2000 atoms Performance: 0.797 ns/day, 30.125 hours/ns, 9.221 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.31 | 108.31 | 108.31 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026053 | 0.026053 | 0.026053 | 0.0 | 0.02 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.098692 | 0.098692 | 0.098692 | 0.0 | 0.09 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238910.0 ave 238910 max 238910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238910 Ave neighs/atom = 119.45500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.02910991384, Press = -4.96271709371521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8433.1501 -8433.1501 -8496.3014 -8496.3014 244.40182 244.40182 23703.434 23703.434 3452.8817 3452.8817 20000 -8430.4267 -8430.4267 -8495.4864 -8495.4864 251.78767 251.78767 23799.64 23799.64 -3050.0881 -3050.0881 Loop time of 105.717 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.366 hours/ns, 9.459 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.49 | 105.49 | 105.49 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047341 | 0.047341 | 0.047341 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16864 | 0.16864 | 0.16864 | 0.0 | 0.16 Other | | 0.01192 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240248.0 ave 240248 max 240248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240248 Ave neighs/atom = 120.12400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.82201448536, Press = -3.47213736713614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8430.4267 -8430.4267 -8495.4864 -8495.4864 251.78767 251.78767 23799.64 23799.64 -3050.0881 -3050.0881 21000 -8427.0044 -8427.0044 -8495.061 -8495.061 263.38607 263.38607 23737.02 23737.02 1492.2246 1492.2246 Loop time of 104.246 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.957 hours/ns, 9.593 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.08 | 104.08 | 104.08 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025945 | 0.025945 | 0.025945 | 0.0 | 0.02 Output | 6.05e-05 | 6.05e-05 | 6.05e-05 | 0.0 | 0.00 Modify | 0.12814 | 0.12814 | 0.12814 | 0.0 | 0.12 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238614.0 ave 238614 max 238614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238614 Ave neighs/atom = 119.30700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.779720725895, Press = -2.95060745407762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8427.0044 -8427.0044 -8495.061 -8495.061 263.38607 263.38607 23737.02 23737.02 1492.2246 1492.2246 22000 -8431.0374 -8431.0374 -8497.2547 -8497.2547 256.2679 256.2679 23776.019 23776.019 -1551.3981 -1551.3981 Loop time of 114.016 on 1 procs for 1000 steps with 2000 atoms Performance: 0.758 ns/day, 31.671 hours/ns, 8.771 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.87 | 113.87 | 113.87 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025741 | 0.025741 | 0.025741 | 0.0 | 0.02 Output | 4.97e-05 | 4.97e-05 | 4.97e-05 | 0.0 | 0.00 Modify | 0.10715 | 0.10715 | 0.10715 | 0.0 | 0.09 Other | | 0.011 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239764.0 ave 239764 max 239764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239764 Ave neighs/atom = 119.88200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.899816118135, Press = -4.0555639481385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8431.0374 -8431.0374 -8497.2547 -8497.2547 256.2679 256.2679 23776.019 23776.019 -1551.3981 -1551.3981 23000 -8428.8465 -8428.8465 -8493.5414 -8493.5414 250.37575 250.37575 23741.515 23741.515 1158.2596 1158.2596 Loop time of 108.001 on 1 procs for 1000 steps with 2000 atoms Performance: 0.800 ns/day, 30.000 hours/ns, 9.259 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.78 | 107.78 | 107.78 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08603 | 0.08603 | 0.08603 | 0.0 | 0.08 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.12841 | 0.12841 | 0.12841 | 0.0 | 0.12 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238720.0 ave 238720 max 238720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238720 Ave neighs/atom = 119.36000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.928279536112, Press = -1.80477293265824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8428.8465 -8428.8465 -8493.5414 -8493.5414 250.37575 250.37575 23741.515 23741.515 1158.2596 1158.2596 24000 -8427.3691 -8427.3691 -8492.412 -8492.412 251.72239 251.72239 23785.104 23785.104 -1626.9172 -1626.9172 Loop time of 116.846 on 1 procs for 1000 steps with 2000 atoms Performance: 0.739 ns/day, 32.457 hours/ns, 8.558 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.63 | 116.63 | 116.63 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025739 | 0.025739 | 0.025739 | 0.0 | 0.02 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.17826 | 0.17826 | 0.17826 | 0.0 | 0.15 Other | | 0.01085 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239780.0 ave 239780 max 239780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239780 Ave neighs/atom = 119.89000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.839423005908, Press = -4.5670339490398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8427.3691 -8427.3691 -8492.412 -8492.412 251.72239 251.72239 23785.104 23785.104 -1626.9172 -1626.9172 25000 -8429.678 -8429.678 -8494.2201 -8494.2201 249.78453 249.78453 23718.941 23718.941 2705.006 2705.006 Loop time of 107.785 on 1 procs for 1000 steps with 2000 atoms Performance: 0.802 ns/day, 29.940 hours/ns, 9.278 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.54 | 107.54 | 107.54 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026217 | 0.026217 | 0.026217 | 0.0 | 0.02 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.16883 | 0.16883 | 0.16883 | 0.0 | 0.16 Other | | 0.05098 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239046.0 ave 239046 max 239046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239046 Ave neighs/atom = 119.52300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.906356712306, Press = -0.0524123661854547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8429.678 -8429.678 -8494.2201 -8494.2201 249.78453 249.78453 23718.941 23718.941 2705.006 2705.006 26000 -8427.5207 -8427.5207 -8492.8656 -8492.8656 252.89171 252.89171 23792.403 23792.403 -2156.9873 -2156.9873 Loop time of 114.094 on 1 procs for 1000 steps with 2000 atoms Performance: 0.757 ns/day, 31.693 hours/ns, 8.765 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.88 | 113.88 | 113.88 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026199 | 0.026199 | 0.026199 | 0.0 | 0.02 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.15195 | 0.15195 | 0.15195 | 0.0 | 0.13 Other | | 0.03119 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240038.0 ave 240038 max 240038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240038 Ave neighs/atom = 120.01900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.992409301363, Press = -4.82839633249079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8427.5207 -8427.5207 -8492.8656 -8492.8656 252.89171 252.89171 23792.403 23792.403 -2156.9873 -2156.9873 27000 -8430.3265 -8430.3265 -8494.7361 -8494.7361 249.27153 249.27153 23738.947 23738.947 1282.2399 1282.2399 Loop time of 102.6 on 1 procs for 1000 steps with 2000 atoms Performance: 0.842 ns/day, 28.500 hours/ns, 9.747 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.38 | 102.38 | 102.38 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055972 | 0.055972 | 0.055972 | 0.0 | 0.05 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.1513 | 0.1513 | 0.1513 | 0.0 | 0.15 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239096.0 ave 239096 max 239096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239096 Ave neighs/atom = 119.54800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.994185973165, Press = -0.909962426831401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8430.3265 -8430.3265 -8494.7361 -8494.7361 249.27153 249.27153 23738.947 23738.947 1282.2399 1282.2399 28000 -8426.9628 -8426.9628 -8492.8002 -8492.8002 254.79758 254.79758 23762.297 23762.297 -21.737136 -21.737136 Loop time of 104.807 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.113 hours/ns, 9.541 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.63 | 104.63 | 104.63 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036645 | 0.036645 | 0.036645 | 0.0 | 0.03 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.12785 | 0.12785 | 0.12785 | 0.0 | 0.12 Other | | 0.01073 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239694.0 ave 239694 max 239694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239694 Ave neighs/atom = 119.84700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.046120905721, Press = -3.3838175563238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8426.9628 -8426.9628 -8492.8002 -8492.8002 254.79758 254.79758 23762.297 23762.297 -21.737136 -21.737136 29000 -8429.218 -8429.218 -8496.1551 -8496.1551 259.0535 259.0535 23757.041 23757.041 -117.1109 -117.1109 Loop time of 115.848 on 1 procs for 1000 steps with 2000 atoms Performance: 0.746 ns/day, 32.180 hours/ns, 8.632 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.67 | 115.67 | 115.67 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046132 | 0.046132 | 0.046132 | 0.0 | 0.04 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.12612 | 0.12612 | 0.12612 | 0.0 | 0.11 Other | | 0.01108 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239350.0 ave 239350 max 239350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239350 Ave neighs/atom = 119.67500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.067543277242, Press = -1.60617059832763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8429.218 -8429.218 -8496.1551 -8496.1551 259.0535 259.0535 23757.041 23757.041 -117.1109 -117.1109 30000 -8428.9849 -8428.9849 -8493.7848 -8493.7848 250.78214 250.78214 23754.717 23754.717 345.47063 345.47063 Loop time of 110.029 on 1 procs for 1000 steps with 2000 atoms Performance: 0.785 ns/day, 30.564 hours/ns, 9.089 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.78 | 109.78 | 109.78 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046094 | 0.046094 | 0.046094 | 0.0 | 0.04 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.1913 | 0.1913 | 0.1913 | 0.0 | 0.17 Other | | 0.01116 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239406.0 ave 239406 max 239406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239406 Ave neighs/atom = 119.70300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.036322034262, Press = -2.96299019576656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8428.9849 -8428.9849 -8493.7848 -8493.7848 250.78214 250.78214 23754.717 23754.717 345.47063 345.47063 31000 -8433.4036 -8433.4036 -8498.3433 -8498.3433 251.32342 251.32342 23754.772 23754.772 -380.69643 -380.69643 Loop time of 104.517 on 1 procs for 1000 steps with 2000 atoms Performance: 0.827 ns/day, 29.032 hours/ns, 9.568 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.37 | 104.37 | 104.37 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025788 | 0.025788 | 0.025788 | 0.0 | 0.02 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.10806 | 0.10806 | 0.10806 | 0.0 | 0.10 Other | | 0.01077 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239454.0 ave 239454 max 239454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239454 Ave neighs/atom = 119.72700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.003955121396, Press = -1.55284724815441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8433.4036 -8433.4036 -8498.3433 -8498.3433 251.32342 251.32342 23754.772 23754.772 -380.69643 -380.69643 32000 -8428.6498 -8428.6498 -8493.7731 -8493.7731 252.03394 252.03394 23759.164 23759.164 27.799991 27.799991 Loop time of 111.211 on 1 procs for 1000 steps with 2000 atoms Performance: 0.777 ns/day, 30.892 hours/ns, 8.992 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.04 | 111.04 | 111.04 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045855 | 0.045855 | 0.045855 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.10809 | 0.10809 | 0.10809 | 0.0 | 0.10 Other | | 0.01563 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239130.0 ave 239130 max 239130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239130 Ave neighs/atom = 119.56500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.946952549853, Press = -2.6146208062029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8428.6498 -8428.6498 -8493.7731 -8493.7731 252.03394 252.03394 23759.164 23759.164 27.799991 27.799991 33000 -8430.1641 -8430.1641 -8495.4045 -8495.4045 252.48728 252.48728 23756.339 23756.339 -11.215665 -11.215665 Loop time of 109.986 on 1 procs for 1000 steps with 2000 atoms Performance: 0.786 ns/day, 30.552 hours/ns, 9.092 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.82 | 109.82 | 109.82 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025616 | 0.025616 | 0.025616 | 0.0 | 0.02 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.12769 | 0.12769 | 0.12769 | 0.0 | 0.12 Other | | 0.0107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239374.0 ave 239374 max 239374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239374 Ave neighs/atom = 119.68700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.931607960654, Press = -1.45562437506153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8430.1641 -8430.1641 -8495.4045 -8495.4045 252.48728 252.48728 23756.339 23756.339 -11.215665 -11.215665 34000 -8427.2175 -8427.2175 -8494.0369 -8494.0369 258.59785 258.59785 23752.878 23752.878 515.31671 515.31671 Loop time of 116.049 on 1 procs for 1000 steps with 2000 atoms Performance: 0.745 ns/day, 32.236 hours/ns, 8.617 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.7 | 115.7 | 115.7 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065919 | 0.065919 | 0.065919 | 0.0 | 0.06 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.233 | 0.233 | 0.233 | 0.0 | 0.20 Other | | 0.05088 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239276.0 ave 239276 max 239276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239276 Ave neighs/atom = 119.63800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.91514691857, Press = -4.1937706413399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8427.2175 -8427.2175 -8494.0369 -8494.0369 258.59785 258.59785 23752.878 23752.878 515.31671 515.31671 35000 -8430.0402 -8430.0402 -8493.9184 -8493.9184 247.21522 247.21522 23772.233 23772.233 -900.8288 -900.8288 Loop time of 112.697 on 1 procs for 1000 steps with 2000 atoms Performance: 0.767 ns/day, 31.305 hours/ns, 8.873 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.44 | 112.44 | 112.44 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045914 | 0.045914 | 0.045914 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.18396 | 0.18396 | 0.18396 | 0.0 | 0.16 Other | | 0.03089 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239554.0 ave 239554 max 239554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239554 Ave neighs/atom = 119.77700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.985898069814, Press = 0.361343145828522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8430.0402 -8430.0402 -8493.9184 -8493.9184 247.21522 247.21522 23772.233 23772.233 -900.8288 -900.8288 36000 -8428.077 -8428.077 -8494.4116 -8494.4116 256.72177 256.72177 23743.581 23743.581 1049.085 1049.085 Loop time of 110.932 on 1 procs for 1000 steps with 2000 atoms Performance: 0.779 ns/day, 30.815 hours/ns, 9.014 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.67 | 110.67 | 110.67 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065979 | 0.065979 | 0.065979 | 0.0 | 0.06 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.18824 | 0.18824 | 0.18824 | 0.0 | 0.17 Other | | 0.01074 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239026.0 ave 239026 max 239026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239026 Ave neighs/atom = 119.51300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.995000423806, Press = -3.21169243705391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8428.077 -8428.077 -8494.4116 -8494.4116 256.72177 256.72177 23743.581 23743.581 1049.085 1049.085 37000 -8431.2272 -8431.2272 -8495.3244 -8495.3244 248.06262 248.06262 23765.828 23765.828 -795.80059 -795.80059 Loop time of 113.775 on 1 procs for 1000 steps with 2000 atoms Performance: 0.759 ns/day, 31.604 hours/ns, 8.789 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.55 | 113.55 | 113.55 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025616 | 0.025616 | 0.025616 | 0.0 | 0.02 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.17004 | 0.17004 | 0.17004 | 0.0 | 0.15 Other | | 0.03082 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239474.0 ave 239474 max 239474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239474 Ave neighs/atom = 119.73700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.923475632109, Press = -1.15823498615732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8431.2272 -8431.2272 -8495.3244 -8495.3244 248.06262 248.06262 23765.828 23765.828 -795.80059 -795.80059 38000 -8429.2558 -8429.2558 -8494.9645 -8494.9645 254.29917 254.29917 23752.778 23752.778 298.12657 298.12657 Loop time of 114.079 on 1 procs for 1000 steps with 2000 atoms Performance: 0.757 ns/day, 31.689 hours/ns, 8.766 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.85 | 113.85 | 113.85 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02571 | 0.02571 | 0.02571 | 0.0 | 0.02 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.18786 | 0.18786 | 0.18786 | 0.0 | 0.16 Other | | 0.01077 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239288.0 ave 239288 max 239288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239288 Ave neighs/atom = 119.64400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.91791634255, Press = -2.24110796622639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8429.2558 -8429.2558 -8494.9645 -8494.9645 254.29917 254.29917 23752.778 23752.778 298.12657 298.12657 39000 -8431.6285 -8431.6285 -8495.8546 -8495.8546 248.56151 248.56151 23757.231 23757.231 -227.15803 -227.15803 Loop time of 107.823 on 1 procs for 1000 steps with 2000 atoms Performance: 0.801 ns/day, 29.951 hours/ns, 9.274 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.64 | 107.64 | 107.64 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025822 | 0.025822 | 0.025822 | 0.0 | 0.02 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.12825 | 0.12825 | 0.12825 | 0.0 | 0.12 Other | | 0.03085 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239466.0 ave 239466 max 239466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239466 Ave neighs/atom = 119.73300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.846843577329, Press = -1.80464318064633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8431.6285 -8431.6285 -8495.8546 -8495.8546 248.56151 248.56151 23757.231 23757.231 -227.15803 -227.15803 40000 -8428.5211 -8428.5211 -8493.9496 -8493.9496 253.21488 253.21488 23751.927 23751.927 443.44937 443.44937 Loop time of 110.817 on 1 procs for 1000 steps with 2000 atoms Performance: 0.780 ns/day, 30.782 hours/ns, 9.024 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.63 | 110.63 | 110.63 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025845 | 0.025845 | 0.025845 | 0.0 | 0.02 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.10788 | 0.10788 | 0.10788 | 0.0 | 0.10 Other | | 0.05083 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239372.0 ave 239372 max 239372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239372 Ave neighs/atom = 119.68600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.812926295482, Press = -1.94893260139211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8428.5211 -8428.5211 -8493.9496 -8493.9496 253.21488 253.21488 23751.927 23751.927 443.44937 443.44937 41000 -8425.9079 -8425.9079 -8494.1577 -8494.1577 264.13377 264.13377 23775.87 23775.87 -1118.3586 -1118.3586 Loop time of 106.79 on 1 procs for 1000 steps with 2000 atoms Performance: 0.809 ns/day, 29.664 hours/ns, 9.364 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.55 | 106.55 | 106.55 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025857 | 0.025857 | 0.025857 | 0.0 | 0.02 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.16805 | 0.16805 | 0.16805 | 0.0 | 0.16 Other | | 0.05092 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239440.0 ave 239440 max 239440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239440 Ave neighs/atom = 119.72000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.825836260909, Press = -1.66253740187769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8425.9079 -8425.9079 -8494.1577 -8494.1577 264.13377 264.13377 23775.87 23775.87 -1118.3586 -1118.3586 42000 -8430.0213 -8430.0213 -8494.9924 -8494.9924 251.44499 251.44499 23733.615 23733.615 1642.2379 1642.2379 Loop time of 110.447 on 1 procs for 1000 steps with 2000 atoms Performance: 0.782 ns/day, 30.680 hours/ns, 9.054 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.27 | 110.27 | 110.27 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065772 | 0.065772 | 0.065772 | 0.0 | 0.06 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.097763 | 0.097763 | 0.097763 | 0.0 | 0.09 Other | | 0.01079 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239156.0 ave 239156 max 239156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239156 Ave neighs/atom = 119.57800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.887645291946, Press = -2.13052345250815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8430.0213 -8430.0213 -8494.9924 -8494.9924 251.44499 251.44499 23733.615 23733.615 1642.2379 1642.2379 43000 -8425.3186 -8425.3186 -8492.7835 -8492.7835 261.0964 261.0964 23793.18 23793.18 -2077.1388 -2077.1388 Loop time of 99.9546 on 1 procs for 1000 steps with 2000 atoms Performance: 0.864 ns/day, 27.765 hours/ns, 10.005 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.709 | 99.709 | 99.709 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065981 | 0.065981 | 0.065981 | 0.0 | 0.07 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.16846 | 0.16846 | 0.16846 | 0.0 | 0.17 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239810.0 ave 239810 max 239810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239810 Ave neighs/atom = 119.90500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.948179828933, Press = -1.49892925316744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8425.3186 -8425.3186 -8492.7835 -8492.7835 261.0964 261.0964 23793.18 23793.18 -2077.1388 -2077.1388 44000 -8428.4983 -8428.4983 -8493.2435 -8493.2435 250.57091 250.57091 23723.208 23723.208 2524.6124 2524.6124 Loop time of 103.023 on 1 procs for 1000 steps with 2000 atoms Performance: 0.839 ns/day, 28.618 hours/ns, 9.707 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.84 | 102.84 | 102.84 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025906 | 0.025906 | 0.025906 | 0.0 | 0.03 Output | 7e-05 | 7e-05 | 7e-05 | 0.0 | 0.00 Modify | 0.14872 | 0.14872 | 0.14872 | 0.0 | 0.14 Other | | 0.01111 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238564.0 ave 238564 max 238564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238564 Ave neighs/atom = 119.28200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.953043184954, Press = -1.91865999306175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8428.4983 -8428.4983 -8493.2435 -8493.2435 250.57091 250.57091 23723.208 23723.208 2524.6124 2524.6124 45000 -8432.9409 -8432.9409 -8497.5856 -8497.5856 250.18172 250.18172 23785.439 23785.439 -2405.3843 -2405.3843 Loop time of 98.6567 on 1 procs for 1000 steps with 2000 atoms Performance: 0.876 ns/day, 27.405 hours/ns, 10.136 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.476 | 98.476 | 98.476 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025984 | 0.025984 | 0.025984 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.14389 | 0.14389 | 0.14389 | 0.0 | 0.15 Other | | 0.01095 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240052.0 ave 240052 max 240052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240052 Ave neighs/atom = 120.02600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.923539608767, Press = -1.83091405285421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8432.9409 -8432.9409 -8497.5856 -8497.5856 250.18172 250.18172 23785.439 23785.439 -2405.3843 -2405.3843 46000 -8428.217 -8428.217 -8495.0074 -8495.0074 258.4855 258.4855 23736.472 23736.472 1474.2029 1474.2029 Loop time of 97.9238 on 1 procs for 1000 steps with 2000 atoms Performance: 0.882 ns/day, 27.201 hours/ns, 10.212 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.723 | 97.723 | 97.723 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061334 | 0.061334 | 0.061334 | 0.0 | 0.06 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.12859 | 0.12859 | 0.12859 | 0.0 | 0.13 Other | | 0.01095 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238660.0 ave 238660 max 238660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238660 Ave neighs/atom = 119.33000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.917940076713, Press = -1.50145738126551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8428.217 -8428.217 -8495.0074 -8495.0074 258.4855 258.4855 23736.472 23736.472 1474.2029 1474.2029 47000 -8430.566 -8430.566 -8495.5331 -8495.5331 251.42912 251.42912 23763.172 23763.172 -506.51678 -506.51678 Loop time of 98.7596 on 1 procs for 1000 steps with 2000 atoms Performance: 0.875 ns/day, 27.433 hours/ns, 10.126 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.595 | 98.595 | 98.595 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026086 | 0.026086 | 0.026086 | 0.0 | 0.03 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.1281 | 0.1281 | 0.1281 | 0.0 | 0.13 Other | | 0.01075 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239556.0 ave 239556 max 239556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239556 Ave neighs/atom = 119.77800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.945548855636, Press = -1.63287509257257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8430.566 -8430.566 -8495.5331 -8495.5331 251.42912 251.42912 23763.172 23763.172 -506.51678 -506.51678 48000 -8431.7873 -8431.7873 -8496.2925 -8496.2925 249.64203 249.64203 23745.138 23745.138 633.02877 633.02877 Loop time of 98.936 on 1 procs for 1000 steps with 2000 atoms Performance: 0.873 ns/day, 27.482 hours/ns, 10.108 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.75 | 98.75 | 98.75 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025868 | 0.025868 | 0.025868 | 0.0 | 0.03 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.14885 | 0.14885 | 0.14885 | 0.0 | 0.15 Other | | 0.01098 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239138.0 ave 239138 max 239138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239138 Ave neighs/atom = 119.56900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.93594825341, Press = -1.62391475132043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8431.7873 -8431.7873 -8496.2925 -8496.2925 249.64203 249.64203 23745.138 23745.138 633.02877 633.02877 49000 -8427.8928 -8427.8928 -8495.4086 -8495.4086 261.293 261.293 23773.982 23773.982 -1181.4389 -1181.4389 Loop time of 92.3113 on 1 procs for 1000 steps with 2000 atoms Performance: 0.936 ns/day, 25.642 hours/ns, 10.833 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.147 | 92.147 | 92.147 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025664 | 0.025664 | 0.025664 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.1278 | 0.1278 | 0.1278 | 0.0 | 0.14 Other | | 0.01079 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239494.0 ave 239494 max 239494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239494 Ave neighs/atom = 119.74700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.90757162278, Press = -1.7528694704024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8427.8928 -8427.8928 -8495.4086 -8495.4086 261.293 261.293 23773.982 23773.982 -1181.4389 -1181.4389 50000 -8429.3105 -8429.3105 -8495.2968 -8495.2968 255.37382 255.37382 23727.225 23727.225 2050.6964 2050.6964 Loop time of 97.0432 on 1 procs for 1000 steps with 2000 atoms Performance: 0.890 ns/day, 26.956 hours/ns, 10.305 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.88 | 96.88 | 96.88 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025997 | 0.025997 | 0.025997 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.12625 | 0.12625 | 0.12625 | 0.0 | 0.13 Other | | 0.011 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239034.0 ave 239034 max 239034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239034 Ave neighs/atom = 119.51700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.906703507523, Press = -1.04297066366761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8429.3105 -8429.3105 -8495.2968 -8495.2968 255.37382 255.37382 23727.225 23727.225 2050.6964 2050.6964 51000 -8431.6584 -8431.6584 -8494.9893 -8494.9893 245.09695 245.09695 23784.197 23784.197 -1937.4929 -1937.4929 Loop time of 96.7845 on 1 procs for 1000 steps with 2000 atoms Performance: 0.893 ns/day, 26.885 hours/ns, 10.332 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.613 | 96.613 | 96.613 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047646 | 0.047646 | 0.047646 | 0.0 | 0.05 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.10821 | 0.10821 | 0.10821 | 0.0 | 0.11 Other | | 0.01592 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239818.0 ave 239818 max 239818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239818 Ave neighs/atom = 119.90900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.92026448638, Press = -2.06326056658165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8431.6584 -8431.6584 -8494.9893 -8494.9893 245.09695 245.09695 23784.197 23784.197 -1937.4929 -1937.4929 52000 -8427.6144 -8427.6144 -8495.2466 -8495.2466 261.74374 261.74374 23731.585 23731.585 1886.9293 1886.9293 Loop time of 98.7473 on 1 procs for 1000 steps with 2000 atoms Performance: 0.875 ns/day, 27.430 hours/ns, 10.127 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.582 | 98.582 | 98.582 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045798 | 0.045798 | 0.045798 | 0.0 | 0.05 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.10871 | 0.10871 | 0.10871 | 0.0 | 0.11 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238778.0 ave 238778 max 238778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238778 Ave neighs/atom = 119.38900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.913535882019, Press = -0.818099780955435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8427.6144 -8427.6144 -8495.2466 -8495.2466 261.74374 261.74374 23731.585 23731.585 1886.9293 1886.9293 53000 -8429.3115 -8429.3115 -8495.6375 -8495.6375 256.68848 256.68848 23779.953 23779.953 -1616.7174 -1616.7174 Loop time of 95.1139 on 1 procs for 1000 steps with 2000 atoms Performance: 0.908 ns/day, 26.421 hours/ns, 10.514 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.949 | 94.949 | 94.949 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025529 | 0.025529 | 0.025529 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.12811 | 0.12811 | 0.12811 | 0.0 | 0.13 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239734.0 ave 239734 max 239734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239734 Ave neighs/atom = 119.86700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.904288029446, Press = -2.14758855192721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8429.3115 -8429.3115 -8495.6375 -8495.6375 256.68848 256.68848 23779.953 23779.953 -1616.7174 -1616.7174 54000 -8428.8214 -8428.8214 -8494.1963 -8494.1963 253.00784 253.00784 23740.394 23740.394 1320.0969 1320.0969 Loop time of 97.82 on 1 procs for 1000 steps with 2000 atoms Performance: 0.883 ns/day, 27.172 hours/ns, 10.223 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.676 | 97.676 | 97.676 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025183 | 0.025183 | 0.025183 | 0.0 | 0.03 Output | 2.39e-05 | 2.39e-05 | 2.39e-05 | 0.0 | 0.00 Modify | 0.10854 | 0.10854 | 0.10854 | 0.0 | 0.11 Other | | 0.01076 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239044.0 ave 239044 max 239044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239044 Ave neighs/atom = 119.52200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.91424034451, Press = -0.654524305777279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8428.8214 -8428.8214 -8494.1963 -8494.1963 253.00784 253.00784 23740.394 23740.394 1320.0969 1320.0969 55000 -8428.26 -8428.26 -8494.8464 -8494.8464 257.6962 257.6962 23770.338 23770.338 -882.79989 -882.79989 Loop time of 102.413 on 1 procs for 1000 steps with 2000 atoms Performance: 0.844 ns/day, 28.448 hours/ns, 9.764 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.21 | 102.21 | 102.21 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065993 | 0.065993 | 0.065993 | 0.0 | 0.06 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.12576 | 0.12576 | 0.12576 | 0.0 | 0.12 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239684.0 ave 239684 max 239684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239684 Ave neighs/atom = 119.84200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.902870034212, Press = -1.99004485276576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8428.26 -8428.26 -8494.8464 -8494.8464 257.6962 257.6962 23770.338 23770.338 -882.79989 -882.79989 56000 -8431.616 -8431.616 -8493.6899 -8493.6899 240.23226 240.23226 23750.934 23750.934 469.79943 469.79943 Loop time of 96.2774 on 1 procs for 1000 steps with 2000 atoms Performance: 0.897 ns/day, 26.744 hours/ns, 10.387 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.083 | 96.083 | 96.083 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045367 | 0.045367 | 0.045367 | 0.0 | 0.05 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.13797 | 0.13797 | 0.13797 | 0.0 | 0.14 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239216.0 ave 239216 max 239216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239216 Ave neighs/atom = 119.60800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.932109491644, Press = -0.651305045522222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8431.616 -8431.616 -8493.6899 -8493.6899 240.23226 240.23226 23750.934 23750.934 469.79943 469.79943 57000 -8428.7094 -8428.7094 -8493.4134 -8493.4134 250.41135 250.41135 23763.817 23763.817 -246.55502 -246.55502 Loop time of 92.8225 on 1 procs for 1000 steps with 2000 atoms Performance: 0.931 ns/day, 25.784 hours/ns, 10.773 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.623 | 92.623 | 92.623 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045898 | 0.045898 | 0.045898 | 0.0 | 0.05 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.14247 | 0.14247 | 0.14247 | 0.0 | 0.15 Other | | 0.011 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239430.0 ave 239430 max 239430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239430 Ave neighs/atom = 119.71500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.918522085213, Press = -2.19095806112344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8428.7094 -8428.7094 -8493.4134 -8493.4134 250.41135 250.41135 23763.817 23763.817 -246.55502 -246.55502 58000 -8431.2173 -8431.2173 -8496.2598 -8496.2598 251.72127 251.72127 23755.828 23755.828 -119.53138 -119.53138 Loop time of 95.5445 on 1 procs for 1000 steps with 2000 atoms Performance: 0.904 ns/day, 26.540 hours/ns, 10.466 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.4 | 95.4 | 95.4 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04579 | 0.04579 | 0.04579 | 0.0 | 0.05 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.087827 | 0.087827 | 0.087827 | 0.0 | 0.09 Other | | 0.01081 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239304.0 ave 239304 max 239304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239304 Ave neighs/atom = 119.65200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.913561594093, Press = 0.0196163928528291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8431.2173 -8431.2173 -8496.2598 -8496.2598 251.72127 251.72127 23755.828 23755.828 -119.53138 -119.53138 59000 -8429.2932 -8429.2932 -8494.3189 -8494.3189 251.65587 251.65587 23746.532 23746.532 799.89752 799.89752 Loop time of 95.2546 on 1 procs for 1000 steps with 2000 atoms Performance: 0.907 ns/day, 26.460 hours/ns, 10.498 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.08 | 95.08 | 95.08 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025557 | 0.025557 | 0.025557 | 0.0 | 0.03 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.13834 | 0.13834 | 0.13834 | 0.0 | 0.15 Other | | 0.01087 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239080.0 ave 239080 max 239080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239080 Ave neighs/atom = 119.54000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.954172220883, Press = -2.96288768728825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8429.2932 -8429.2932 -8494.3189 -8494.3189 251.65587 251.65587 23746.532 23746.532 799.89752 799.89752 60000 -8426.5556 -8426.5556 -8493.6763 -8493.6763 259.76406 259.76406 23770.699 23770.699 -689.7446 -689.7446 Loop time of 97.8134 on 1 procs for 1000 steps with 2000 atoms Performance: 0.883 ns/day, 27.170 hours/ns, 10.224 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.629 | 97.629 | 97.629 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025362 | 0.025362 | 0.025362 | 0.0 | 0.03 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.1283 | 0.1283 | 0.1283 | 0.0 | 0.13 Other | | 0.03088 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239524.0 ave 239524 max 239524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239524 Ave neighs/atom = 119.76200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.977415143817, Press = -0.408118419331987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8426.5556 -8426.5556 -8493.6763 -8493.6763 259.76406 259.76406 23770.699 23770.699 -689.7446 -689.7446 61000 -8429.9228 -8429.9228 -8496.2442 -8496.2442 256.67051 256.67051 23753.098 23753.098 205.92408 205.92408 Loop time of 95.8316 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.620 hours/ns, 10.435 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.667 | 95.667 | 95.667 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065414 | 0.065414 | 0.065414 | 0.0 | 0.07 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.088041 | 0.088041 | 0.088041 | 0.0 | 0.09 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239210.0 ave 239210 max 239210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239210 Ave neighs/atom = 119.60500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.998247206508, Press = -1.76162760817924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8429.9228 -8429.9228 -8496.2442 -8496.2442 256.67051 256.67051 23753.098 23753.098 205.92408 205.92408 62000 -8429.4044 -8429.4044 -8495.5113 -8495.5113 255.8403 255.8403 23768.56 23768.56 -847.8849 -847.8849 Loop time of 96.7525 on 1 procs for 1000 steps with 2000 atoms Performance: 0.893 ns/day, 26.876 hours/ns, 10.336 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.546 | 96.546 | 96.546 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060436 | 0.060436 | 0.060436 | 0.0 | 0.06 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.13497 | 0.13497 | 0.13497 | 0.0 | 0.14 Other | | 0.01121 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239320.0 ave 239320 max 239320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239320 Ave neighs/atom = 119.66000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.024464205166, Press = -0.87561208377962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8429.4044 -8429.4044 -8495.5113 -8495.5113 255.8403 255.8403 23768.56 23768.56 -847.8849 -847.8849 63000 -8429.7502 -8429.7502 -8494.4994 -8494.4994 250.5863 250.5863 23736.601 23736.601 1503.2705 1503.2705 Loop time of 97.6502 on 1 procs for 1000 steps with 2000 atoms Performance: 0.885 ns/day, 27.125 hours/ns, 10.241 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.496 | 97.496 | 97.496 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035296 | 0.035296 | 0.035296 | 0.0 | 0.04 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.10846 | 0.10846 | 0.10846 | 0.0 | 0.11 Other | | 0.01081 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239170.0 ave 239170 max 239170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239170 Ave neighs/atom = 119.58500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.002507220525, Press = -1.84658062699637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8429.7502 -8429.7502 -8494.4994 -8494.4994 250.5863 250.5863 23736.601 23736.601 1503.2705 1503.2705 64000 -8432.4784 -8432.4784 -8496.3607 -8496.3607 247.2314 247.2314 23799.695 23799.695 -3178.9617 -3178.9617 Loop time of 97.2367 on 1 procs for 1000 steps with 2000 atoms Performance: 0.889 ns/day, 27.010 hours/ns, 10.284 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.07 | 97.07 | 97.07 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026142 | 0.026142 | 0.026142 | 0.0 | 0.03 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.12929 | 0.12929 | 0.12929 | 0.0 | 0.13 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239454.0 ave 239454 max 239454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239454 Ave neighs/atom = 119.72700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 23757.3807957822 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0