# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.56571938097477*${_u_distance} variable latticeconst_converted equal 3.56571938097477*1 lattice diamond ${latticeconst_converted} lattice diamond 3.56571938097477 Lattice spacing in x,y,z = 3.5657194 3.5657194 3.5657194 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.657194 35.657194 35.657194) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_003 pair_coeff * * C #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 45335.8209841381 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45335.8209841381/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45335.8209841381/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45335.8209841381/(1*1*${_u_distance}) variable V0_metal equal 45335.8209841381/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45335.8209841381*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45335.8209841381 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58703.135 -58703.135 -58985.559 -58985.559 273.15 273.15 45335.821 45335.821 6653.8343 6653.8343 1000 -58394.526 -58394.526 -58687.852 -58687.852 283.69421 283.69421 45521.641 45521.641 2781.7011 2781.7011 Loop time of 59.2069 on 1 procs for 1000 steps with 8000 atoms Performance: 1.459 ns/day, 16.446 hours/ns, 16.890 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.769 | 58.769 | 58.769 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057639 | 0.057639 | 0.057639 | 0.0 | 0.10 Output | 6.32e-05 | 6.32e-05 | 6.32e-05 | 0.0 | 0.00 Modify | 0.32893 | 0.32893 | 0.32893 | 0.0 | 0.56 Other | | 0.05145 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 784000.0 ave 784000 max 784000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784000 Ave neighs/atom = 98.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58394.526 -58394.526 -58687.852 -58687.852 283.69421 283.69421 45521.641 45521.641 2781.7011 2781.7011 2000 -58423.341 -58423.341 -58692.154 -58692.154 259.98537 259.98537 45534.805 45534.805 641.14726 641.14726 Loop time of 63.2387 on 1 procs for 1000 steps with 8000 atoms Performance: 1.366 ns/day, 17.566 hours/ns, 15.813 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.764 | 62.764 | 62.764 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060259 | 0.060259 | 0.060259 | 0.0 | 0.10 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.36137 | 0.36137 | 0.36137 | 0.0 | 0.57 Other | | 0.05271 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736320.0 ave 736320 max 736320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736320 Ave neighs/atom = 92.040000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58423.341 -58423.341 -58692.154 -58692.154 259.98537 259.98537 45534.805 45534.805 641.14726 641.14726 3000 -58411.556 -58411.556 -58695.121 -58695.121 274.25337 274.25337 45552.062 45552.062 -758.234 -758.234 Loop time of 64.6394 on 1 procs for 1000 steps with 8000 atoms Performance: 1.337 ns/day, 17.955 hours/ns, 15.470 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.208 | 64.208 | 64.208 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058486 | 0.058486 | 0.058486 | 0.0 | 0.09 Output | 4.85e-05 | 4.85e-05 | 4.85e-05 | 0.0 | 0.00 Modify | 0.34028 | 0.34028 | 0.34028 | 0.0 | 0.53 Other | | 0.03289 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735608.0 ave 735608 max 735608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735608 Ave neighs/atom = 91.951000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58411.556 -58411.556 -58695.121 -58695.121 274.25337 274.25337 45552.062 45552.062 -758.234 -758.234 4000 -58413.891 -58413.891 -58701.667 -58701.667 278.32682 278.32682 45558.174 45558.174 -1782.6618 -1782.6618 Loop time of 62.9923 on 1 procs for 1000 steps with 8000 atoms Performance: 1.372 ns/day, 17.498 hours/ns, 15.875 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.423 | 62.423 | 62.423 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058053 | 0.058053 | 0.058053 | 0.0 | 0.09 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.43835 | 0.43835 | 0.43835 | 0.0 | 0.70 Other | | 0.07261 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734884.0 ave 734884 max 734884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734884 Ave neighs/atom = 91.860500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58413.891 -58413.891 -58701.667 -58701.667 278.32682 278.32682 45558.174 45558.174 -1782.6618 -1782.6618 5000 -58418.538 -58418.538 -58695.117 -58695.117 267.49746 267.49746 45563.418 45563.418 -2001.2951 -2001.2951 Loop time of 61.1504 on 1 procs for 1000 steps with 8000 atoms Performance: 1.413 ns/day, 16.986 hours/ns, 16.353 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.718 | 60.718 | 60.718 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058533 | 0.058533 | 0.058533 | 0.0 | 0.10 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.34135 | 0.34135 | 0.34135 | 0.0 | 0.56 Other | | 0.03244 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734884.0 ave 734884 max 734884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734884 Ave neighs/atom = 91.860500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.214922835622, Press = 121.809255535213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58418.538 -58418.538 -58695.117 -58695.117 267.49746 267.49746 45563.418 45563.418 -2001.2951 -2001.2951 6000 -58409.516 -58409.516 -58693.127 -58693.127 274.2983 274.2983 45568.364 45568.364 -2288.1596 -2288.1596 Loop time of 61.0164 on 1 procs for 1000 steps with 8000 atoms Performance: 1.416 ns/day, 16.949 hours/ns, 16.389 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.577 | 60.577 | 60.577 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079397 | 0.079397 | 0.079397 | 0.0 | 0.13 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.32716 | 0.32716 | 0.32716 | 0.0 | 0.54 Other | | 0.03282 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734466.0 ave 734466 max 734466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734466 Ave neighs/atom = 91.808250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.816342609057, Press = -44.3164172561716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58409.516 -58409.516 -58693.127 -58693.127 274.2983 274.2983 45568.364 45568.364 -2288.1596 -2288.1596 7000 -58419.781 -58419.781 -58700.903 -58700.903 271.89047 271.89047 45534.355 45534.355 598.83426 598.83426 Loop time of 58.1961 on 1 procs for 1000 steps with 8000 atoms Performance: 1.485 ns/day, 16.166 hours/ns, 17.183 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.76 | 57.76 | 57.76 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07868 | 0.07868 | 0.07868 | 0.0 | 0.14 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.3249 | 0.3249 | 0.3249 | 0.0 | 0.56 Other | | 0.03243 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734380.0 ave 734380 max 734380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734380 Ave neighs/atom = 91.797500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.983549592523, Press = -19.7228826676186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58419.781 -58419.781 -58700.903 -58700.903 271.89047 271.89047 45534.355 45534.355 598.83426 598.83426 8000 -58411.174 -58411.174 -58704.809 -58704.809 283.9928 283.9928 45528.04 45528.04 1355.8737 1355.8737 Loop time of 56.331 on 1 procs for 1000 steps with 8000 atoms Performance: 1.534 ns/day, 15.648 hours/ns, 17.752 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.935 | 55.935 | 55.935 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05785 | 0.05785 | 0.05785 | 0.0 | 0.10 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.30531 | 0.30531 | 0.30531 | 0.0 | 0.54 Other | | 0.03242 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735868.0 ave 735868 max 735868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735868 Ave neighs/atom = 91.983500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.11501207652, Press = 3.7057685545744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58411.174 -58411.174 -58704.809 -58704.809 283.9928 283.9928 45528.04 45528.04 1355.8737 1355.8737 9000 -58415.987 -58415.987 -58692.764 -58692.764 267.68858 267.68858 45525.829 45525.829 1649.3116 1649.3116 Loop time of 51.4554 on 1 procs for 1000 steps with 8000 atoms Performance: 1.679 ns/day, 14.293 hours/ns, 19.434 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.062 | 51.062 | 51.062 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057482 | 0.057482 | 0.057482 | 0.0 | 0.11 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.30393 | 0.30393 | 0.30393 | 0.0 | 0.59 Other | | 0.03238 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736152.0 ave 736152 max 736152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736152 Ave neighs/atom = 92.019000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.023460787644, Press = 9.36864351623232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58415.987 -58415.987 -58692.764 -58692.764 267.68858 267.68858 45525.829 45525.829 1649.3116 1649.3116 10000 -58417.719 -58417.719 -58705.845 -58705.845 278.66442 278.66442 45525.267 45525.267 1545.8159 1545.8159 Loop time of 51.5447 on 1 procs for 1000 steps with 8000 atoms Performance: 1.676 ns/day, 14.318 hours/ns, 19.401 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.148 | 51.148 | 51.148 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057633 | 0.057633 | 0.057633 | 0.0 | 0.11 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.30701 | 0.30701 | 0.30701 | 0.0 | 0.60 Other | | 0.03238 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736280.0 ave 736280 max 736280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736280 Ave neighs/atom = 92.035000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.122518328277, Press = 11.8347794315775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58417.719 -58417.719 -58705.845 -58705.845 278.66442 278.66442 45525.267 45525.267 1545.8159 1545.8159 11000 -58410.987 -58410.987 -58696.341 -58696.341 275.98405 275.98405 45535.031 45535.031 949.34455 949.34455 Loop time of 51.4615 on 1 procs for 1000 steps with 8000 atoms Performance: 1.679 ns/day, 14.295 hours/ns, 19.432 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.067 | 51.067 | 51.067 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057492 | 0.057492 | 0.057492 | 0.0 | 0.11 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.30492 | 0.30492 | 0.30492 | 0.0 | 0.59 Other | | 0.03226 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736250.0 ave 736250 max 736250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736250 Ave neighs/atom = 92.031250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.012086264198, Press = 16.4714962796827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58410.987 -58410.987 -58696.341 -58696.341 275.98405 275.98405 45535.031 45535.031 949.34455 949.34455 12000 -58419.216 -58419.216 -58697.267 -58697.267 268.92036 268.92036 45555.718 45555.718 -1496.2709 -1496.2709 Loop time of 50.261 on 1 procs for 1000 steps with 8000 atoms Performance: 1.719 ns/day, 13.961 hours/ns, 19.896 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.869 | 49.869 | 49.869 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057162 | 0.057162 | 0.057162 | 0.0 | 0.11 Output | 5.54e-05 | 5.54e-05 | 5.54e-05 | 0.0 | 0.00 Modify | 0.30266 | 0.30266 | 0.30266 | 0.0 | 0.60 Other | | 0.0321 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735874.0 ave 735874 max 735874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735874 Ave neighs/atom = 91.984250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.981722756816, Press = 17.2887208861834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58419.216 -58419.216 -58697.267 -58697.267 268.92036 268.92036 45555.718 45555.718 -1496.2709 -1496.2709 13000 -58412.703 -58412.703 -58689.542 -58689.542 267.74797 267.74797 45577.05 45577.05 -3295.4932 -3295.4932 Loop time of 44.0728 on 1 procs for 1000 steps with 8000 atoms Performance: 1.960 ns/day, 12.242 hours/ns, 22.690 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.705 | 43.705 | 43.705 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053503 | 0.053503 | 0.053503 | 0.0 | 0.12 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.285 | 0.285 | 0.285 | 0.0 | 0.65 Other | | 0.02964 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734536.0 ave 734536 max 734536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734536 Ave neighs/atom = 91.817000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.880295602412, Press = 9.20968119996778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58412.703 -58412.703 -58689.542 -58689.542 267.74797 267.74797 45577.05 45577.05 -3295.4932 -3295.4932 14000 -58422.939 -58422.939 -58699.943 -58699.943 267.90723 267.90723 45552.347 45552.347 -1249.3993 -1249.3993 Loop time of 46.0294 on 1 procs for 1000 steps with 8000 atoms Performance: 1.877 ns/day, 12.786 hours/ns, 21.725 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.653 | 45.653 | 45.653 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054595 | 0.054595 | 0.054595 | 0.0 | 0.12 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.29085 | 0.29085 | 0.29085 | 0.0 | 0.63 Other | | 0.03061 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733876.0 ave 733876 max 733876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733876 Ave neighs/atom = 91.734500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.854195073607, Press = 3.5471975761223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58422.939 -58422.939 -58699.943 -58699.943 267.90723 267.90723 45552.347 45552.347 -1249.3993 -1249.3993 15000 -58413.854 -58413.854 -58696.91 -58696.91 273.76131 273.76131 45551.464 45551.464 -939.97768 -939.97768 Loop time of 42.5031 on 1 procs for 1000 steps with 8000 atoms Performance: 2.033 ns/day, 11.806 hours/ns, 23.528 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.141 | 42.141 | 42.141 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052427 | 0.052427 | 0.052427 | 0.0 | 0.12 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.2808 | 0.2808 | 0.2808 | 0.0 | 0.66 Other | | 0.02893 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734890.0 ave 734890 max 734890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734890 Ave neighs/atom = 91.861250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.798426527515, Press = 1.78836343401873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58413.854 -58413.854 -58696.91 -58696.91 273.76131 273.76131 45551.464 45551.464 -939.97768 -939.97768 16000 -58415.227 -58415.227 -58695.214 -58695.214 270.79357 270.79357 45543.678 45543.678 -139.20512 -139.20512 Loop time of 42.677 on 1 procs for 1000 steps with 8000 atoms Performance: 2.025 ns/day, 11.855 hours/ns, 23.432 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.315 | 42.315 | 42.315 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052169 | 0.052169 | 0.052169 | 0.0 | 0.12 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.28058 | 0.28058 | 0.28058 | 0.0 | 0.66 Other | | 0.02907 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735018.0 ave 735018 max 735018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735018 Ave neighs/atom = 91.877250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.779763427941, Press = 0.289872938738231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58415.227 -58415.227 -58695.214 -58695.214 270.79357 270.79357 45543.678 45543.678 -139.20512 -139.20512 17000 -58412.78 -58412.78 -58698.426 -58698.426 276.26594 276.26594 45523.776 45523.776 1866.7225 1866.7225 Loop time of 43.8062 on 1 procs for 1000 steps with 8000 atoms Performance: 1.972 ns/day, 12.168 hours/ns, 22.828 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.439 | 43.439 | 43.439 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052896 | 0.052896 | 0.052896 | 0.0 | 0.12 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.28452 | 0.28452 | 0.28452 | 0.0 | 0.65 Other | | 0.02943 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735376.0 ave 735376 max 735376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735376 Ave neighs/atom = 91.922000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.881264570803, Press = -1.7628669692671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58412.78 -58412.78 -58698.426 -58698.426 276.26594 276.26594 45523.776 45523.776 1866.7225 1866.7225 18000 -58408.173 -58408.173 -58695.653 -58695.653 278.04016 278.04016 45503.823 45503.823 4124.6311 4124.6311 Loop time of 43.2512 on 1 procs for 1000 steps with 8000 atoms Performance: 1.998 ns/day, 12.014 hours/ns, 23.121 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.888 | 42.888 | 42.888 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05262 | 0.05262 | 0.05262 | 0.0 | 0.12 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.2816 | 0.2816 | 0.2816 | 0.0 | 0.65 Other | | 0.02922 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736090.0 ave 736090 max 736090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736090 Ave neighs/atom = 92.011250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.939303175138, Press = 1.67018901565389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58408.173 -58408.173 -58695.653 -58695.653 278.04016 278.04016 45503.823 45503.823 4124.6311 4124.6311 19000 -58416.86 -58416.86 -58705.079 -58705.079 278.75496 278.75496 45510.658 45510.658 2983.0743 2983.0743 Loop time of 43.7566 on 1 procs for 1000 steps with 8000 atoms Performance: 1.975 ns/day, 12.155 hours/ns, 22.854 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.391 | 43.391 | 43.391 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052642 | 0.052642 | 0.052642 | 0.0 | 0.12 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.28327 | 0.28327 | 0.28327 | 0.0 | 0.65 Other | | 0.02933 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736968.0 ave 736968 max 736968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736968 Ave neighs/atom = 92.121000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.026430723643, Press = 4.97074027048476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58416.86 -58416.86 -58705.079 -58705.079 278.75496 278.75496 45510.658 45510.658 2983.0743 2983.0743 20000 -58410.827 -58410.827 -58693.557 -58693.557 273.44601 273.44601 45530.624 45530.624 1333.5749 1333.5749 Loop time of 41.7627 on 1 procs for 1000 steps with 8000 atoms Performance: 2.069 ns/day, 11.601 hours/ns, 23.945 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.406 | 41.406 | 41.406 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051654 | 0.051654 | 0.051654 | 0.0 | 0.12 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.27692 | 0.27692 | 0.27692 | 0.0 | 0.66 Other | | 0.02857 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736854.0 ave 736854 max 736854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736854 Ave neighs/atom = 92.106750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.037614441371, Press = 6.04736670310947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58410.827 -58410.827 -58693.557 -58693.557 273.44601 273.44601 45530.624 45530.624 1333.5749 1333.5749 21000 -58417.738 -58417.738 -58695.676 -58695.676 268.81144 268.81144 45545.07 45545.07 -296.70261 -296.70261 Loop time of 43.17 on 1 procs for 1000 steps with 8000 atoms Performance: 2.001 ns/day, 11.992 hours/ns, 23.164 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.806 | 42.806 | 42.806 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052473 | 0.052473 | 0.052473 | 0.0 | 0.12 Output | 5.11e-05 | 5.11e-05 | 5.11e-05 | 0.0 | 0.00 Modify | 0.28181 | 0.28181 | 0.28181 | 0.0 | 0.65 Other | | 0.02929 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735950.0 ave 735950 max 735950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735950 Ave neighs/atom = 91.993750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.096479168837, Press = 5.42339752722503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58417.738 -58417.738 -58695.676 -58695.676 268.81144 268.81144 45545.07 45545.07 -296.70261 -296.70261 22000 -58410.882 -58410.882 -58694.975 -58694.975 274.7639 274.7639 45556.663 45556.663 -1162.595 -1162.595 Loop time of 42.4768 on 1 procs for 1000 steps with 8000 atoms Performance: 2.034 ns/day, 11.799 hours/ns, 23.542 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.114 | 42.114 | 42.114 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05199 | 0.05199 | 0.05199 | 0.0 | 0.12 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.28137 | 0.28137 | 0.28137 | 0.0 | 0.66 Other | | 0.02904 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735312.0 ave 735312 max 735312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735312 Ave neighs/atom = 91.914000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.162093030989, Press = 3.54353598390068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58410.882 -58410.882 -58694.975 -58694.975 274.7639 274.7639 45556.663 45556.663 -1162.595 -1162.595 23000 -58416.361 -58416.361 -58694.607 -58694.607 269.10851 269.10851 45551.436 45551.436 -965.33755 -965.33755 Loop time of 40.1218 on 1 procs for 1000 steps with 8000 atoms Performance: 2.153 ns/day, 11.145 hours/ns, 24.924 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.771 | 39.771 | 39.771 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049961 | 0.049961 | 0.049961 | 0.0 | 0.12 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.27278 | 0.27278 | 0.27278 | 0.0 | 0.68 Other | | 0.02802 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734530.0 ave 734530 max 734530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734530 Ave neighs/atom = 91.816250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.225754334939, Press = 1.98505135145485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58416.361 -58416.361 -58694.607 -58694.607 269.10851 269.10851 45551.436 45551.436 -965.33755 -965.33755 24000 -58409.071 -58409.071 -58691.24 -58691.24 272.9038 272.9038 45549.628 45549.628 -461.12109 -461.12109 Loop time of 40.353 on 1 procs for 1000 steps with 8000 atoms Performance: 2.141 ns/day, 11.209 hours/ns, 24.781 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.001 | 40.001 | 40.001 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050443 | 0.050443 | 0.050443 | 0.0 | 0.13 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.27353 | 0.27353 | 0.27353 | 0.0 | 0.68 Other | | 0.02804 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734850.0 ave 734850 max 734850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734850 Ave neighs/atom = 91.856250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.268598792766, Press = 1.59621617399178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58409.071 -58409.071 -58691.24 -58691.24 272.9038 272.9038 45549.628 45549.628 -461.12109 -461.12109 25000 -58418.665 -58418.665 -58698.382 -58698.382 270.53219 270.53219 45540.153 45540.153 136.3217 136.3217 Loop time of 41.0305 on 1 procs for 1000 steps with 8000 atoms Performance: 2.106 ns/day, 11.397 hours/ns, 24.372 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.676 | 40.676 | 40.676 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0508 | 0.0508 | 0.0508 | 0.0 | 0.12 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.27545 | 0.27545 | 0.27545 | 0.0 | 0.67 Other | | 0.02841 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734928.0 ave 734928 max 734928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734928 Ave neighs/atom = 91.866000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.26996995246, Press = 1.03158029690454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58418.665 -58418.665 -58698.382 -58698.382 270.53219 270.53219 45540.153 45540.153 136.3217 136.3217 26000 -58412.659 -58412.659 -58695.385 -58695.385 273.44233 273.44233 45527.324 45527.324 1492.5039 1492.5039 Loop time of 41.4678 on 1 procs for 1000 steps with 8000 atoms Performance: 2.084 ns/day, 11.519 hours/ns, 24.115 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.112 | 41.112 | 41.112 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050947 | 0.050947 | 0.050947 | 0.0 | 0.12 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.27619 | 0.27619 | 0.27619 | 0.0 | 0.67 Other | | 0.02855 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735476.0 ave 735476 max 735476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735476 Ave neighs/atom = 91.934500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.254668404432, Press = -0.215295134115672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58412.659 -58412.659 -58695.385 -58695.385 273.44233 273.44233 45527.324 45527.324 1492.5039 1492.5039 27000 -58417.741 -58417.741 -58697.488 -58697.488 270.56036 270.56036 45507.844 45507.844 3257.5251 3257.5251 Loop time of 40.4225 on 1 procs for 1000 steps with 8000 atoms Performance: 2.137 ns/day, 11.228 hours/ns, 24.739 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.07 | 40.07 | 40.07 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050362 | 0.050362 | 0.050362 | 0.0 | 0.12 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.27359 | 0.27359 | 0.27359 | 0.0 | 0.68 Other | | 0.02813 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735950.0 ave 735950 max 735950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735950 Ave neighs/atom = 91.993750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.182632749502, Press = 1.20635184836366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58417.741 -58417.741 -58697.488 -58697.488 270.56036 270.56036 45507.844 45507.844 3257.5251 3257.5251 28000 -58415.905 -58415.905 -58695.154 -58695.154 270.07986 270.07986 45513.056 45513.056 2834.4033 2834.4033 Loop time of 42.1621 on 1 procs for 1000 steps with 8000 atoms Performance: 2.049 ns/day, 11.712 hours/ns, 23.718 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.803 | 41.803 | 41.803 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051441 | 0.051441 | 0.051441 | 0.0 | 0.12 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.27845 | 0.27845 | 0.27845 | 0.0 | 0.66 Other | | 0.02871 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736998.0 ave 736998 max 736998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736998 Ave neighs/atom = 92.124750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.176158393713, Press = 3.21096205080083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58415.905 -58415.905 -58695.154 -58695.154 270.07986 270.07986 45513.056 45513.056 2834.4033 2834.4033 29000 -58416.428 -58416.428 -58699.752 -58699.752 274.02127 274.02127 45530.387 45530.387 1071.701 1071.701 Loop time of 41.8121 on 1 procs for 1000 steps with 8000 atoms Performance: 2.066 ns/day, 11.614 hours/ns, 23.917 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.454 | 41.454 | 41.454 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051328 | 0.051328 | 0.051328 | 0.0 | 0.12 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.27796 | 0.27796 | 0.27796 | 0.0 | 0.66 Other | | 0.02866 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736704.0 ave 736704 max 736704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736704 Ave neighs/atom = 92.088000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.114481043322, Press = 3.70559421054523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58416.428 -58416.428 -58699.752 -58699.752 274.02127 274.02127 45530.387 45530.387 1071.701 1071.701 30000 -58418.205 -58418.205 -58697.699 -58697.699 270.31634 270.31634 45542.6 45542.6 -21.290488 -21.290488 Loop time of 40.8106 on 1 procs for 1000 steps with 8000 atoms Performance: 2.117 ns/day, 11.336 hours/ns, 24.503 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.458 | 40.458 | 40.458 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050562 | 0.050562 | 0.050562 | 0.0 | 0.12 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.27433 | 0.27433 | 0.27433 | 0.0 | 0.67 Other | | 0.02812 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736056.0 ave 736056 max 736056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736056 Ave neighs/atom = 92.007000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.119991038869, Press = 2.55377400832172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58418.205 -58418.205 -58697.699 -58697.699 270.31634 270.31634 45542.6 45542.6 -21.290488 -21.290488 31000 -58409.448 -58409.448 -58694.724 -58694.724 275.90875 275.90875 45549.766 45549.766 -663.98692 -663.98692 Loop time of 41.8726 on 1 procs for 1000 steps with 8000 atoms Performance: 2.063 ns/day, 11.631 hours/ns, 23.882 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.513 | 41.513 | 41.513 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051487 | 0.051487 | 0.051487 | 0.0 | 0.12 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.27882 | 0.27882 | 0.27882 | 0.0 | 0.67 Other | | 0.02876 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735206.0 ave 735206 max 735206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735206 Ave neighs/atom = 91.900750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.12967967431, Press = 1.70472900250124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58409.448 -58409.448 -58694.724 -58694.724 275.90875 275.90875 45549.766 45549.766 -663.98692 -663.98692 32000 -58412.697 -58412.697 -58695.059 -58695.059 273.09035 273.09035 45550.678 45550.678 -595.26385 -595.26385 Loop time of 41.6728 on 1 procs for 1000 steps with 8000 atoms Performance: 2.073 ns/day, 11.576 hours/ns, 23.996 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.315 | 41.315 | 41.315 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051288 | 0.051288 | 0.051288 | 0.0 | 0.12 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.27757 | 0.27757 | 0.27757 | 0.0 | 0.67 Other | | 0.02871 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735138.0 ave 735138 max 735138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735138 Ave neighs/atom = 91.892250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.126306780551, Press = 1.04903452969871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58412.697 -58412.697 -58695.059 -58695.059 273.09035 273.09035 45550.678 45550.678 -595.26385 -595.26385 33000 -58418.714 -58418.714 -58698.484 -58698.484 270.58332 270.58332 45549.725 45549.725 -796.96716 -796.96716 Loop time of 40.7688 on 1 procs for 1000 steps with 8000 atoms Performance: 2.119 ns/day, 11.325 hours/ns, 24.529 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.415 | 40.415 | 40.415 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050729 | 0.050729 | 0.050729 | 0.0 | 0.12 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.27482 | 0.27482 | 0.27482 | 0.0 | 0.67 Other | | 0.02836 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735032.0 ave 735032 max 735032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735032 Ave neighs/atom = 91.879000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.144741642789, Press = -0.248922686482791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58418.714 -58418.714 -58698.484 -58698.484 270.58332 270.58332 45549.725 45549.725 -796.96716 -796.96716 34000 -58411.688 -58411.688 -58695.174 -58695.174 274.17763 274.17763 45541.511 45541.511 51.859475 51.859475 Loop time of 40.0073 on 1 procs for 1000 steps with 8000 atoms Performance: 2.160 ns/day, 11.113 hours/ns, 24.995 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.657 | 39.657 | 39.657 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050072 | 0.050072 | 0.050072 | 0.0 | 0.13 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.27255 | 0.27255 | 0.27255 | 0.0 | 0.68 Other | | 0.02791 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734986.0 ave 734986 max 734986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734986 Ave neighs/atom = 91.873250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.158967111236, Press = -1.05947252594442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58411.688 -58411.688 -58695.174 -58695.174 274.17763 274.17763 45541.511 45541.511 51.859475 51.859475 35000 -58416.587 -58416.587 -58697.306 -58697.306 271.50118 271.50118 45520.132 45520.132 2159.3265 2159.3265 Loop time of 40.6253 on 1 procs for 1000 steps with 8000 atoms Performance: 2.127 ns/day, 11.285 hours/ns, 24.615 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.272 | 40.272 | 40.272 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050448 | 0.050448 | 0.050448 | 0.0 | 0.12 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.27428 | 0.27428 | 0.27428 | 0.0 | 0.68 Other | | 0.02825 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735520.0 ave 735520 max 735520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735520 Ave neighs/atom = 91.940000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.185315283605, Press = -0.363292693352915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58416.587 -58416.587 -58697.306 -58697.306 271.50118 271.50118 45520.132 45520.132 2159.3265 2159.3265 36000 -58404.523 -58404.523 -58693.524 -58693.524 279.51098 279.51098 45514.373 45514.373 2997.7568 2997.7568 Loop time of 40.4565 on 1 procs for 1000 steps with 8000 atoms Performance: 2.136 ns/day, 11.238 hours/ns, 24.718 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.105 | 40.105 | 40.105 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0504 | 0.0504 | 0.0504 | 0.0 | 0.12 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.27315 | 0.27315 | 0.27315 | 0.0 | 0.68 Other | | 0.02811 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736332.0 ave 736332 max 736332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736332 Ave neighs/atom = 92.041500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.22116726272, Press = 0.845546568534307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58404.523 -58404.523 -58693.524 -58693.524 279.51098 279.51098 45514.373 45514.373 2997.7568 2997.7568 37000 -58415.117 -58415.117 -58696.6 -58696.6 272.23955 272.23955 45521.959 45521.959 1913.5684 1913.5684 Loop time of 39.5876 on 1 procs for 1000 steps with 8000 atoms Performance: 2.183 ns/day, 10.997 hours/ns, 25.260 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.239 | 39.239 | 39.239 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049652 | 0.049652 | 0.049652 | 0.0 | 0.13 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.27076 | 0.27076 | 0.27076 | 0.0 | 0.68 Other | | 0.02773 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736482.0 ave 736482 max 736482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736482 Ave neighs/atom = 92.060250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.2323604915, Press = 1.95150276912024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58415.117 -58415.117 -58696.6 -58696.6 272.23955 272.23955 45521.959 45521.959 1913.5684 1913.5684 38000 -58414.888 -58414.888 -58699.105 -58699.105 274.8846 274.8846 45536.001 45536.001 559.37594 559.37594 Loop time of 38.5064 on 1 procs for 1000 steps with 8000 atoms Performance: 2.244 ns/day, 10.696 hours/ns, 25.970 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.164 | 38.164 | 38.164 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048439 | 0.048439 | 0.048439 | 0.0 | 0.13 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.26672 | 0.26672 | 0.26672 | 0.0 | 0.69 Other | | 0.02716 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736270.0 ave 736270 max 736270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736270 Ave neighs/atom = 92.033750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.247749089775, Press = 1.85083052664557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58414.888 -58414.888 -58699.105 -58699.105 274.8846 274.8846 45536.001 45536.001 559.37594 559.37594 39000 -58414.677 -58414.677 -58700.454 -58700.454 276.39242 276.39242 45543.31 45543.31 -72.565562 -72.565562 Loop time of 37.6193 on 1 procs for 1000 steps with 8000 atoms Performance: 2.297 ns/day, 10.450 hours/ns, 26.582 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.28 | 37.28 | 37.28 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047978 | 0.047978 | 0.047978 | 0.0 | 0.13 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.2644 | 0.2644 | 0.2644 | 0.0 | 0.70 Other | | 0.02675 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735730.0 ave 735730 max 735730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735730 Ave neighs/atom = 91.966250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.233154089631, Press = 1.58389428830116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58414.677 -58414.677 -58700.454 -58700.454 276.39242 276.39242 45543.31 45543.31 -72.565562 -72.565562 40000 -58415.08 -58415.08 -58695.187 -58695.187 270.9093 270.9093 45545.342 45545.342 -341.49162 -341.49162 Loop time of 37.6603 on 1 procs for 1000 steps with 8000 atoms Performance: 2.294 ns/day, 10.461 hours/ns, 26.553 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.321 | 37.321 | 37.321 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048075 | 0.048075 | 0.048075 | 0.0 | 0.13 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.26414 | 0.26414 | 0.26414 | 0.0 | 0.70 Other | | 0.02693 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735312.0 ave 735312 max 735312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735312 Ave neighs/atom = 91.914000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.214921475262, Press = 1.1546371805669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58415.08 -58415.08 -58695.187 -58695.187 270.9093 270.9093 45545.342 45545.342 -341.49162 -341.49162 41000 -58410.682 -58410.682 -58693.8 -58693.8 273.82109 273.82109 45545.898 45545.898 -278.67569 -278.67569 Loop time of 39.847 on 1 procs for 1000 steps with 8000 atoms Performance: 2.168 ns/day, 11.069 hours/ns, 25.096 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.499 | 39.499 | 39.499 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049748 | 0.049748 | 0.049748 | 0.0 | 0.12 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.27085 | 0.27085 | 0.27085 | 0.0 | 0.68 Other | | 0.02778 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735426.0 ave 735426 max 735426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735426 Ave neighs/atom = 91.928250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.185988335291, Press = 0.942199852821958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58410.682 -58410.682 -58693.8 -58693.8 273.82109 273.82109 45545.898 45545.898 -278.67569 -278.67569 42000 -58416.127 -58416.127 -58694.471 -58694.471 269.20383 269.20383 45544.557 45544.557 -193.31149 -193.31149 Loop time of 38.0118 on 1 procs for 1000 steps with 8000 atoms Performance: 2.273 ns/day, 10.559 hours/ns, 26.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.671 | 37.671 | 37.671 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048874 | 0.048874 | 0.048874 | 0.0 | 0.13 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.26499 | 0.26499 | 0.26499 | 0.0 | 0.70 Other | | 0.02695 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735090.0 ave 735090 max 735090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735090 Ave neighs/atom = 91.886250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.191549174236, Press = 0.790049518176298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58416.127 -58416.127 -58694.471 -58694.471 269.20383 269.20383 45544.557 45544.557 -193.31149 -193.31149 43000 -58407.986 -58407.986 -58692.316 -58692.316 274.99361 274.99361 45545.249 45545.249 38.664575 38.664575 Loop time of 39.0188 on 1 procs for 1000 steps with 8000 atoms Performance: 2.214 ns/day, 10.839 hours/ns, 25.629 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.674 | 38.674 | 38.674 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048996 | 0.048996 | 0.048996 | 0.0 | 0.13 Output | 4.2e-05 | 4.2e-05 | 4.2e-05 | 0.0 | 0.00 Modify | 0.26849 | 0.26849 | 0.26849 | 0.0 | 0.69 Other | | 0.02738 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735402.0 ave 735402 max 735402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735402 Ave neighs/atom = 91.925250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.200246094451, Press = 0.828843093236143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58407.986 -58407.986 -58692.316 -58692.316 274.99361 274.99361 45545.249 45545.249 38.664575 38.664575 44000 -58417.391 -58417.391 -58698.246 -58698.246 271.63224 271.63224 45544.097 45544.097 -270.9356 -270.9356 Loop time of 38.0421 on 1 procs for 1000 steps with 8000 atoms Performance: 2.271 ns/day, 10.567 hours/ns, 26.287 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.703 | 37.703 | 37.703 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048095 | 0.048095 | 0.048095 | 0.0 | 0.13 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.26464 | 0.26464 | 0.26464 | 0.0 | 0.70 Other | | 0.02678 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735156.0 ave 735156 max 735156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735156 Ave neighs/atom = 91.894500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.228794391929, Press = 0.470693958321382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58417.391 -58417.391 -58698.246 -58698.246 271.63224 271.63224 45544.097 45544.097 -270.9356 -270.9356 45000 -58405.256 -58405.256 -58691.4 -58691.4 276.74805 276.74805 45544.757 45544.757 127.42935 127.42935 Loop time of 35.7344 on 1 procs for 1000 steps with 8000 atoms Performance: 2.418 ns/day, 9.926 hours/ns, 27.984 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.405 | 35.405 | 35.405 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046151 | 0.046151 | 0.046151 | 0.0 | 0.13 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.25784 | 0.25784 | 0.25784 | 0.0 | 0.72 Other | | 0.02556 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735536.0 ave 735536 max 735536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735536 Ave neighs/atom = 91.942000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.239857265679, Press = 0.245819157683642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58405.256 -58405.256 -58691.4 -58691.4 276.74805 276.74805 45544.757 45544.757 127.42935 127.42935 46000 -58417.672 -58417.672 -58699.093 -58699.093 272.17961 272.17961 45528.895 45528.895 1268.2549 1268.2549 Loop time of 36.6392 on 1 procs for 1000 steps with 8000 atoms Performance: 2.358 ns/day, 10.178 hours/ns, 27.293 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.306 | 36.306 | 36.306 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04671 | 0.04671 | 0.04671 | 0.0 | 0.13 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.26047 | 0.26047 | 0.26047 | 0.0 | 0.71 Other | | 0.026 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735088.0 ave 735088 max 735088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735088 Ave neighs/atom = 91.886000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 45542.3729342841 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0