# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.565719366073609*${_u_distance} variable latticeconst_converted equal 3.565719366073609*1 lattice diamond ${latticeconst_converted} lattice diamond 3.56571936607361 Lattice spacing in x,y,z = 3.5657194 3.5657194 3.5657194 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.657194 35.657194 35.657194) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_004 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 45335.8204157622 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45335.8204157622/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45335.8204157622/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45335.8204157622/(1*1*${_u_distance}) variable V0_metal equal 45335.8204157622/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45335.8204157622*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45335.8204157622 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 4.96 ghost atom cutoff = 4.96 binsize = 2.48, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.96 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58661.777 -58661.777 -58985.559 -58985.559 313.15 313.15 45335.82 45335.82 7628.2761 7628.2761 1000 -58307.533 -58307.533 -58637.962 -58637.962 319.57802 319.57802 45607.292 45607.292 -2309.9097 -2309.9097 Loop time of 105.246 on 1 procs for 1000 steps with 8000 atoms Performance: 0.821 ns/day, 29.235 hours/ns, 9.502 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.27 | 104.27 | 104.27 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11696 | 0.11696 | 0.11696 | 0.0 | 0.11 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.76466 | 0.76466 | 0.76466 | 0.0 | 0.73 Other | | 0.09503 | | | 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: 688000.0 ave 688000 max 688000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688000 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58307.533 -58307.533 -58637.962 -58637.962 319.57802 319.57802 45607.292 45607.292 -2309.9097 -2309.9097 2000 -58340.802 -58340.802 -58649.701 -58649.701 298.75575 298.75575 45572.43 45572.43 -101.20482 -101.20482 Loop time of 102.765 on 1 procs for 1000 steps with 8000 atoms Performance: 0.841 ns/day, 28.546 hours/ns, 9.731 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.93 | 101.93 | 101.93 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19434 | 0.19434 | 0.19434 | 0.0 | 0.19 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.61241 | 0.61241 | 0.61241 | 0.0 | 0.60 Other | | 0.03261 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688598.0 ave 688598 max 688598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688598 Ave neighs/atom = 86.074750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58340.802 -58340.802 -58649.701 -58649.701 298.75575 298.75575 45572.43 45572.43 -101.20482 -101.20482 3000 -58327.089 -58327.089 -58662.031 -58662.031 323.94343 323.94343 45562.003 45562.003 1081.6371 1081.6371 Loop time of 104.286 on 1 procs for 1000 steps with 8000 atoms Performance: 0.828 ns/day, 28.968 hours/ns, 9.589 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.52 | 103.52 | 103.52 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11869 | 0.11869 | 0.11869 | 0.0 | 0.11 Output | 5.36e-05 | 5.36e-05 | 5.36e-05 | 0.0 | 0.00 Modify | 0.59926 | 0.59926 | 0.59926 | 0.0 | 0.57 Other | | 0.05226 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688544.0 ave 688544 max 688544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688544 Ave neighs/atom = 86.068000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58327.089 -58327.089 -58662.031 -58662.031 323.94343 323.94343 45562.003 45562.003 1081.6371 1081.6371 4000 -58329.882 -58329.882 -58649.161 -58649.161 308.7951 308.7951 45589.026 45589.026 -1356.4356 -1356.4356 Loop time of 100.341 on 1 procs for 1000 steps with 8000 atoms Performance: 0.861 ns/day, 27.873 hours/ns, 9.966 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.444 | 99.444 | 99.444 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11894 | 0.11894 | 0.11894 | 0.0 | 0.12 Output | 5.36e-05 | 5.36e-05 | 5.36e-05 | 0.0 | 0.00 Modify | 0.72046 | 0.72046 | 0.72046 | 0.0 | 0.72 Other | | 0.05748 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688520.0 ave 688520 max 688520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688520 Ave neighs/atom = 86.065000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58329.882 -58329.882 -58649.161 -58649.161 308.7951 308.7951 45589.026 45589.026 -1356.4356 -1356.4356 5000 -58335.036 -58335.036 -58653.393 -58653.393 307.90276 307.90276 45556.732 45556.732 1277.593 1277.593 Loop time of 105.541 on 1 procs for 1000 steps with 8000 atoms Performance: 0.819 ns/day, 29.317 hours/ns, 9.475 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.56 | 104.56 | 104.56 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22893 | 0.22893 | 0.22893 | 0.0 | 0.22 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.67865 | 0.67865 | 0.67865 | 0.0 | 0.64 Other | | 0.07231 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688548.0 ave 688548 max 688548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688548 Ave neighs/atom = 86.068500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.309473929112, Press = 695.473316497516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58335.036 -58335.036 -58653.393 -58653.393 307.90276 307.90276 45556.732 45556.732 1277.593 1277.593 6000 -58324.983 -58324.983 -58661.582 -58661.582 325.54551 325.54551 45557.886 45557.886 1559.9028 1559.9028 Loop time of 102.047 on 1 procs for 1000 steps with 8000 atoms Performance: 0.847 ns/day, 28.346 hours/ns, 9.799 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.33 | 101.33 | 101.33 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11886 | 0.11886 | 0.11886 | 0.0 | 0.12 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.50049 | 0.50049 | 0.50049 | 0.0 | 0.49 Other | | 0.09226 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688606.0 ave 688606 max 688606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688606 Ave neighs/atom = 86.075750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.747531475723, Press = -84.7366973652632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58324.983 -58324.983 -58661.582 -58661.582 325.54551 325.54551 45557.886 45557.886 1559.9028 1559.9028 7000 -58336.619 -58336.619 -58652.216 -58652.216 305.233 305.233 45606.188 45606.188 -3360.3319 -3360.3319 Loop time of 98.7868 on 1 procs for 1000 steps with 8000 atoms Performance: 0.875 ns/day, 27.441 hours/ns, 10.123 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.888 | 97.888 | 97.888 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15887 | 0.15887 | 0.15887 | 0.0 | 0.16 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.64734 | 0.64734 | 0.64734 | 0.0 | 0.66 Other | | 0.09243 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688462.0 ave 688462 max 688462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688462 Ave neighs/atom = 86.057750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.955940140615, Press = 17.9784665264121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58336.619 -58336.619 -58652.216 -58652.216 305.233 305.233 45606.188 45606.188 -3360.3319 -3360.3319 8000 -58326.482 -58326.482 -58647.982 -58647.982 310.94263 310.94263 45558.002 45558.002 1462.2506 1462.2506 Loop time of 98.8078 on 1 procs for 1000 steps with 8000 atoms Performance: 0.874 ns/day, 27.447 hours/ns, 10.121 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.957 | 97.957 | 97.957 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13861 | 0.13861 | 0.13861 | 0.0 | 0.14 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.61962 | 0.61962 | 0.61962 | 0.0 | 0.63 Other | | 0.09218 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688590.0 ave 688590 max 688590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688590 Ave neighs/atom = 86.073750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.085720666281, Press = 9.81723963688232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58326.482 -58326.482 -58647.982 -58647.982 310.94263 310.94263 45558.002 45558.002 1462.2506 1462.2506 9000 -58332.633 -58332.633 -58653.447 -58653.447 310.27883 310.27883 45578.871 45578.871 -610.0231 -610.0231 Loop time of 98.9221 on 1 procs for 1000 steps with 8000 atoms Performance: 0.873 ns/day, 27.478 hours/ns, 10.109 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.162 | 98.162 | 98.162 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13834 | 0.13834 | 0.13834 | 0.0 | 0.14 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.54898 | 0.54898 | 0.54898 | 0.0 | 0.55 Other | | 0.07236 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688588.0 ave 688588 max 688588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688588 Ave neighs/atom = 86.073500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.008416096609, Press = -4.63934849585604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58332.633 -58332.633 -58653.447 -58653.447 310.27883 310.27883 45578.871 45578.871 -610.0231 -610.0231 10000 -58333.928 -58333.928 -58658.319 -58658.319 313.73902 313.73902 45580.973 45580.973 -1133.7585 -1133.7585 Loop time of 97.5776 on 1 procs for 1000 steps with 8000 atoms Performance: 0.885 ns/day, 27.105 hours/ns, 10.248 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.733 | 96.733 | 96.733 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13794 | 0.13794 | 0.13794 | 0.0 | 0.14 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.61388 | 0.61388 | 0.61388 | 0.0 | 0.63 Other | | 0.09247 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688600.0 ave 688600 max 688600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688600 Ave neighs/atom = 86.075000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.116226542033, Press = 9.12625754099261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58333.928 -58333.928 -58658.319 -58658.319 313.73902 313.73902 45580.973 45580.973 -1133.7585 -1133.7585 11000 -58326.668 -58326.668 -58647.58 -58647.58 310.37395 310.37395 45540.846 45540.846 3325.9041 3325.9041 Loop time of 98.5953 on 1 procs for 1000 steps with 8000 atoms Performance: 0.876 ns/day, 27.388 hours/ns, 10.142 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.885 | 97.885 | 97.885 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078357 | 0.078357 | 0.078357 | 0.0 | 0.08 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.57953 | 0.57953 | 0.57953 | 0.0 | 0.59 Other | | 0.05259 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688526.0 ave 688526 max 688526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688526 Ave neighs/atom = 86.065750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.979604349039, Press = -0.475201158603743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58326.668 -58326.668 -58647.58 -58647.58 310.37395 310.37395 45540.846 45540.846 3325.9041 3325.9041 12000 -58336.535 -58336.535 -58659.904 -58659.904 312.74967 312.74967 45611.018 45611.018 -3723.9856 -3723.9856 Loop time of 86.7884 on 1 procs for 1000 steps with 8000 atoms Performance: 0.996 ns/day, 24.108 hours/ns, 11.522 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.972 | 85.972 | 85.972 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099868 | 0.099868 | 0.099868 | 0.0 | 0.12 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.65067 | 0.65067 | 0.65067 | 0.0 | 0.75 Other | | 0.06559 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688670.0 ave 688670 max 688670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688670 Ave neighs/atom = 86.083750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.963847565963, Press = -7.98002840214938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58336.535 -58336.535 -58659.904 -58659.904 312.74967 312.74967 45611.018 45611.018 -3723.9856 -3723.9856 13000 -58329.032 -58329.032 -58651.909 -58651.909 312.27429 312.27429 45570.157 45570.157 379.95627 379.95627 Loop time of 85.2633 on 1 procs for 1000 steps with 8000 atoms Performance: 1.013 ns/day, 23.684 hours/ns, 11.728 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.512 | 84.512 | 84.512 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13968 | 0.13968 | 0.13968 | 0.0 | 0.16 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.55655 | 0.55655 | 0.55655 | 0.0 | 0.65 Other | | 0.05549 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688430.0 ave 688430 max 688430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688430 Ave neighs/atom = 86.053750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.851489202118, Press = 9.59126728325985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58329.032 -58329.032 -58651.909 -58651.909 312.27429 312.27429 45570.157 45570.157 379.95627 379.95627 14000 -58339.054 -58339.054 -58653.133 -58653.133 303.7659 303.7659 45564.872 45564.872 719.02318 719.02318 Loop time of 91.2294 on 1 procs for 1000 steps with 8000 atoms Performance: 0.947 ns/day, 25.342 hours/ns, 10.961 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.514 | 90.514 | 90.514 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11815 | 0.11815 | 0.11815 | 0.0 | 0.13 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.54488 | 0.54488 | 0.54488 | 0.0 | 0.60 Other | | 0.0522 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688538.0 ave 688538 max 688538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688538 Ave neighs/atom = 86.067250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.810478398188, Press = -1.1195237443211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58339.054 -58339.054 -58653.133 -58653.133 303.7659 303.7659 45564.872 45564.872 719.02318 719.02318 15000 -58329.314 -58329.314 -58656.609 -58656.609 316.54767 316.54767 45585.776 45585.776 -1139.4346 -1139.4346 Loop time of 95.8731 on 1 procs for 1000 steps with 8000 atoms Performance: 0.901 ns/day, 26.631 hours/ns, 10.430 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.045 | 95.045 | 95.045 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099382 | 0.099382 | 0.099382 | 0.0 | 0.10 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.69627 | 0.69627 | 0.69627 | 0.0 | 0.73 Other | | 0.03248 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688564.0 ave 688564 max 688564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688564 Ave neighs/atom = 86.070500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.748562909827, Press = 1.73806905108262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58329.314 -58329.314 -58656.609 -58656.609 316.54767 316.54767 45585.776 45585.776 -1139.4346 -1139.4346 16000 -58334.04 -58334.04 -58660.026 -58660.026 315.28224 315.28224 45553.922 45553.922 1594.1924 1594.1924 Loop time of 93.55 on 1 procs for 1000 steps with 8000 atoms Performance: 0.924 ns/day, 25.986 hours/ns, 10.689 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.794 | 92.794 | 92.794 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1188 | 0.1188 | 0.1188 | 0.0 | 0.13 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.56503 | 0.56503 | 0.56503 | 0.0 | 0.60 Other | | 0.0724 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688544.0 ave 688544 max 688544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688544 Ave neighs/atom = 86.068000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.798770993264, Press = 3.36347537498645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58334.04 -58334.04 -58660.026 -58660.026 315.28224 315.28224 45553.922 45553.922 1594.1924 1594.1924 17000 -58328.638 -58328.638 -58654.788 -58654.788 315.44021 315.44021 45584.534 45584.534 -986.33869 -986.33869 Loop time of 78.5193 on 1 procs for 1000 steps with 8000 atoms Performance: 1.100 ns/day, 21.811 hours/ns, 12.736 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.844 | 77.844 | 77.844 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098521 | 0.098521 | 0.098521 | 0.0 | 0.13 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.54422 | 0.54422 | 0.54422 | 0.0 | 0.69 Other | | 0.03248 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688494.0 ave 688494 max 688494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688494 Ave neighs/atom = 86.061750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.941418516311, Press = -6.96072948626209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58328.638 -58328.638 -58654.788 -58654.788 315.44021 315.44021 45584.534 45584.534 -986.33869 -986.33869 18000 -58332.188 -58332.188 -58656.447 -58656.447 313.61131 313.61131 45596.072 45596.072 -2148.6112 -2148.6112 Loop time of 80.6806 on 1 procs for 1000 steps with 8000 atoms Performance: 1.071 ns/day, 22.411 hours/ns, 12.395 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.061 | 80.061 | 80.061 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067261 | 0.067261 | 0.067261 | 0.0 | 0.08 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.49964 | 0.49964 | 0.49964 | 0.0 | 0.62 Other | | 0.05271 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688526.0 ave 688526 max 688526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688526 Ave neighs/atom = 86.065750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.940964769291, Press = 6.67968431307058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58332.188 -58332.188 -58656.447 -58656.447 313.61131 313.61131 45596.072 45596.072 -2148.6112 -2148.6112 19000 -58326.851 -58326.851 -58655.298 -58655.298 317.6619 317.6619 45547.521 45547.521 2640.6109 2640.6109 Loop time of 86.7351 on 1 procs for 1000 steps with 8000 atoms Performance: 0.996 ns/day, 24.093 hours/ns, 11.529 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.124 | 86.124 | 86.124 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078576 | 0.078576 | 0.078576 | 0.0 | 0.09 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.48038 | 0.48038 | 0.48038 | 0.0 | 0.55 Other | | 0.05237 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688468.0 ave 688468 max 688468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688468 Ave neighs/atom = 86.058500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.936460260446, Press = 0.702934660347178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58326.851 -58326.851 -58655.298 -58655.298 317.6619 317.6619 45547.521 45547.521 2640.6109 2640.6109 20000 -58334.933 -58334.933 -58656.351 -58656.351 310.86378 310.86378 45579.085 45579.085 -663.4459 -663.4459 Loop time of 71.6395 on 1 procs for 1000 steps with 8000 atoms Performance: 1.206 ns/day, 19.900 hours/ns, 13.959 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.146 | 71.146 | 71.146 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097698 | 0.097698 | 0.097698 | 0.0 | 0.14 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.36402 | 0.36402 | 0.36402 | 0.0 | 0.51 Other | | 0.0321 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688634.0 ave 688634 max 688634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688634 Ave neighs/atom = 86.079250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.8743504981, Press = -0.514751141447235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58334.933 -58334.933 -58656.351 -58656.351 310.86378 310.86378 45579.085 45579.085 -663.4459 -663.4459 21000 -58329.391 -58329.391 -58654.825 -58654.825 314.74798 314.74798 45573.551 45573.551 104.24068 104.24068 Loop time of 71.423 on 1 procs for 1000 steps with 8000 atoms Performance: 1.210 ns/day, 19.840 hours/ns, 14.001 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.963 | 70.963 | 70.963 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058134 | 0.058134 | 0.058134 | 0.0 | 0.08 Output | 6.51e-05 | 6.51e-05 | 6.51e-05 | 0.0 | 0.00 Modify | 0.34763 | 0.34763 | 0.34763 | 0.0 | 0.49 Other | | 0.05464 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688466.0 ave 688466 max 688466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688466 Ave neighs/atom = 86.058250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.837084943596, Press = 1.90733427621676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58329.391 -58329.391 -58654.825 -58654.825 314.74798 314.74798 45573.551 45573.551 104.24068 104.24068 22000 -58341.396 -58341.396 -58662.5 -58662.5 310.55954 310.55954 45560.413 45560.413 830.88099 830.88099 Loop time of 69.8491 on 1 procs for 1000 steps with 8000 atoms Performance: 1.237 ns/day, 19.403 hours/ns, 14.317 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.332 | 69.332 | 69.332 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094122 | 0.094122 | 0.094122 | 0.0 | 0.13 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.39023 | 0.39023 | 0.39023 | 0.0 | 0.56 Other | | 0.03255 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688530.0 ave 688530 max 688530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688530 Ave neighs/atom = 86.066250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.775963175483, Press = 0.00101890944786185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58341.396 -58341.396 -58662.5 -58662.5 310.55954 310.55954 45560.413 45560.413 830.88099 830.88099 23000 -58331.173 -58331.173 -58653.601 -58653.601 311.84039 311.84039 45592.439 45592.439 -1584.0873 -1584.0873 Loop time of 68.8658 on 1 procs for 1000 steps with 8000 atoms Performance: 1.255 ns/day, 19.129 hours/ns, 14.521 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.287 | 68.287 | 68.287 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059073 | 0.059073 | 0.059073 | 0.0 | 0.09 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.44607 | 0.44607 | 0.44607 | 0.0 | 0.65 Other | | 0.07315 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688522.0 ave 688522 max 688522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688522 Ave neighs/atom = 86.065250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.765956782062, Press = -0.384844570525018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58331.173 -58331.173 -58653.601 -58653.601 311.84039 311.84039 45592.439 45592.439 -1584.0873 -1584.0873 24000 -58330.727 -58330.727 -58653.777 -58653.777 312.44155 312.44155 45560.944 45560.944 1302.2342 1302.2342 Loop time of 68.7975 on 1 procs for 1000 steps with 8000 atoms Performance: 1.256 ns/day, 19.110 hours/ns, 14.535 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.179 | 68.179 | 68.179 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058389 | 0.058389 | 0.058389 | 0.0 | 0.08 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.50698 | 0.50698 | 0.50698 | 0.0 | 0.74 Other | | 0.05274 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688522.0 ave 688522 max 688522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688522 Ave neighs/atom = 86.065250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.743339029373, Press = 3.9104942499785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58330.727 -58330.727 -58653.777 -58653.777 312.44155 312.44155 45560.944 45560.944 1302.2342 1302.2342 25000 -58331.141 -58331.141 -58654.202 -58654.202 312.45241 312.45241 45560.385 45560.385 1409.8103 1409.8103 Loop time of 65.0301 on 1 procs for 1000 steps with 8000 atoms Performance: 1.329 ns/day, 18.064 hours/ns, 15.378 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.474 | 64.474 | 64.474 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057471 | 0.057471 | 0.057471 | 0.0 | 0.09 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.44674 | 0.44674 | 0.44674 | 0.0 | 0.69 Other | | 0.05209 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688596.0 ave 688596 max 688596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688596 Ave neighs/atom = 86.074500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.795970865755, Press = -3.01405670177016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58331.141 -58331.141 -58654.202 -58654.202 312.45241 312.45241 45560.385 45560.385 1409.8103 1409.8103 26000 -58324.687 -58324.687 -58651.608 -58651.608 316.18596 316.18596 45610.494 45610.494 -3356.6382 -3356.6382 Loop time of 55.8422 on 1 procs for 1000 steps with 8000 atoms Performance: 1.547 ns/day, 15.512 hours/ns, 17.908 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.367 | 55.367 | 55.367 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057163 | 0.057163 | 0.057163 | 0.0 | 0.10 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.34542 | 0.34542 | 0.34542 | 0.0 | 0.62 Other | | 0.07212 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688622.0 ave 688622 max 688622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688622 Ave neighs/atom = 86.077750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.851987312258, Press = 1.64237510051043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58324.687 -58324.687 -58651.608 -58651.608 316.18596 316.18596 45610.494 45610.494 -3356.6382 -3356.6382 27000 -58334.232 -58334.232 -58658.853 -58658.853 313.96149 313.96149 45551.697 45551.697 2043.2036 2043.2036 Loop time of 55.7966 on 1 procs for 1000 steps with 8000 atoms Performance: 1.548 ns/day, 15.499 hours/ns, 17.922 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.299 | 55.299 | 55.299 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057227 | 0.057227 | 0.057227 | 0.0 | 0.10 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.40829 | 0.40829 | 0.40829 | 0.0 | 0.73 Other | | 0.03216 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688466.0 ave 688466 max 688466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688466 Ave neighs/atom = 86.058250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.916543928318, Press = 1.57585117442179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58334.232 -58334.232 -58658.853 -58658.853 313.96149 313.96149 45551.697 45551.697 2043.2036 2043.2036 28000 -58333.736 -58333.736 -58652.118 -58652.118 307.92773 307.92773 45572.688 45572.688 -32.497433 -32.497433 Loop time of 54.8858 on 1 procs for 1000 steps with 8000 atoms Performance: 1.574 ns/day, 15.246 hours/ns, 18.220 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.416 | 54.416 | 54.416 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059058 | 0.059058 | 0.059058 | 0.0 | 0.11 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.35864 | 0.35864 | 0.35864 | 0.0 | 0.65 Other | | 0.05224 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688558.0 ave 688558 max 688558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688558 Ave neighs/atom = 86.069750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.952583319167, Press = -0.580524823205205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58333.736 -58333.736 -58652.118 -58652.118 307.92773 307.92773 45572.688 45572.688 -32.497433 -32.497433 29000 -58328.883 -58328.883 -58652.572 -58652.572 313.06051 313.06051 45579.506 45579.506 -622.61806 -622.61806 Loop time of 54.9771 on 1 procs for 1000 steps with 8000 atoms Performance: 1.572 ns/day, 15.271 hours/ns, 18.189 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.564 | 54.564 | 54.564 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057383 | 0.057383 | 0.057383 | 0.0 | 0.10 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.30353 | 0.30353 | 0.30353 | 0.0 | 0.55 Other | | 0.05176 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688556.0 ave 688556 max 688556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688556 Ave neighs/atom = 86.069500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.911328378984, Press = 0.656930880512683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58328.883 -58328.883 -58652.572 -58652.572 313.06051 313.06051 45579.506 45579.506 -622.61806 -622.61806 30000 -58338.92 -58338.92 -58658.494 -58658.494 309.08023 309.08023 45558.853 45558.853 1141.4731 1141.4731 Loop time of 53.8819 on 1 procs for 1000 steps with 8000 atoms Performance: 1.604 ns/day, 14.967 hours/ns, 18.559 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.481 | 53.481 | 53.481 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057015 | 0.057015 | 0.057015 | 0.0 | 0.11 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.31231 | 0.31231 | 0.31231 | 0.0 | 0.58 Other | | 0.032 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688554.0 ave 688554 max 688554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688554 Ave neighs/atom = 86.069250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.870816036609, Press = 0.661438013667637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58338.92 -58338.92 -58658.494 -58658.494 309.08023 309.08023 45558.853 45558.853 1141.4731 1141.4731 31000 -58332.889 -58332.889 -58655.503 -58655.503 312.02075 312.02075 45585.719 45585.719 -1347.4727 -1347.4727 Loop time of 55.1157 on 1 procs for 1000 steps with 8000 atoms Performance: 1.568 ns/day, 15.310 hours/ns, 18.144 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.722 | 54.722 | 54.722 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056951 | 0.056951 | 0.056951 | 0.0 | 0.10 Output | 5.72e-05 | 5.72e-05 | 5.72e-05 | 0.0 | 0.00 Modify | 0.30451 | 0.30451 | 0.30451 | 0.0 | 0.55 Other | | 0.03199 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688550.0 ave 688550 max 688550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688550 Ave neighs/atom = 86.068750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.861937679872, Press = -1.29841129138301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58332.889 -58332.889 -58655.503 -58655.503 312.02075 312.02075 45585.719 45585.719 -1347.4727 -1347.4727 32000 -58326.936 -58326.936 -58654.882 -58654.882 317.17752 317.17752 45576.203 45576.203 -266.44401 -266.44401 Loop time of 54.092 on 1 procs for 1000 steps with 8000 atoms Performance: 1.597 ns/day, 15.026 hours/ns, 18.487 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.675 | 53.675 | 53.675 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056937 | 0.056937 | 0.056937 | 0.0 | 0.11 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.32799 | 0.32799 | 0.32799 | 0.0 | 0.61 Other | | 0.0321 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688480.0 ave 688480 max 688480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688480 Ave neighs/atom = 86.060000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.884801235651, Press = 2.7795999338127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58326.936 -58326.936 -58654.882 -58654.882 317.17752 317.17752 45576.203 45576.203 -266.44401 -266.44401 33000 -58329.459 -58329.459 -58651.213 -58651.213 311.18774 311.18774 45548.526 45548.526 2534.1187 2534.1187 Loop time of 55.8177 on 1 procs for 1000 steps with 8000 atoms Performance: 1.548 ns/day, 15.505 hours/ns, 17.915 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.379 | 55.379 | 55.379 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058115 | 0.058115 | 0.058115 | 0.0 | 0.10 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.34822 | 0.34822 | 0.34822 | 0.0 | 0.62 Other | | 0.03241 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688520.0 ave 688520 max 688520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688520 Ave neighs/atom = 86.065000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.917592740688, Press = -1.26742564187674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58329.459 -58329.459 -58651.213 -58651.213 311.18774 311.18774 45548.526 45548.526 2534.1187 2534.1187 34000 -58332.981 -58332.981 -58653.409 -58653.409 309.90692 309.90692 45604.544 45604.544 -3137.6996 -3137.6996 Loop time of 54.063 on 1 procs for 1000 steps with 8000 atoms Performance: 1.598 ns/day, 15.018 hours/ns, 18.497 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.617 | 53.617 | 53.617 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076618 | 0.076618 | 0.076618 | 0.0 | 0.14 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.33726 | 0.33726 | 0.33726 | 0.0 | 0.62 Other | | 0.03175 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688582.0 ave 688582 max 688582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688582 Ave neighs/atom = 86.072750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.978029201903, Press = -0.545868567224119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58332.981 -58332.981 -58653.409 -58653.409 309.90692 309.90692 45604.544 45604.544 -3137.6996 -3137.6996 35000 -58328.366 -58328.366 -58655.236 -58655.236 316.13665 316.13665 45561.485 45561.485 1197.3046 1197.3046 Loop time of 55.0593 on 1 procs for 1000 steps with 8000 atoms Performance: 1.569 ns/day, 15.294 hours/ns, 18.162 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.64 | 54.64 | 54.64 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057269 | 0.057269 | 0.057269 | 0.0 | 0.10 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.33022 | 0.33022 | 0.33022 | 0.0 | 0.60 Other | | 0.03218 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688496.0 ave 688496 max 688496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688496 Ave neighs/atom = 86.062000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.997614483558, Press = 1.79639797158634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58328.366 -58328.366 -58655.236 -58655.236 316.13665 316.13665 45561.485 45561.485 1197.3046 1197.3046 36000 -58330.738 -58330.738 -58655.774 -58655.774 314.36297 314.36297 45569.626 45569.626 392.06366 392.06366 Loop time of 55.6557 on 1 procs for 1000 steps with 8000 atoms Performance: 1.552 ns/day, 15.460 hours/ns, 17.968 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.241 | 55.241 | 55.241 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056766 | 0.056766 | 0.056766 | 0.0 | 0.10 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.32589 | 0.32589 | 0.32589 | 0.0 | 0.59 Other | | 0.03211 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688554.0 ave 688554 max 688554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688554 Ave neighs/atom = 86.069250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.963031136979, Press = -0.824811569150704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58330.738 -58330.738 -58655.774 -58655.774 314.36297 314.36297 45569.626 45569.626 392.06366 392.06366 37000 -58340.157 -58340.157 -58657.419 -58657.419 306.84342 306.84342 45579.116 45579.116 -798.8129 -798.8129 Loop time of 53.1919 on 1 procs for 1000 steps with 8000 atoms Performance: 1.624 ns/day, 14.776 hours/ns, 18.800 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.648 | 52.648 | 52.648 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057101 | 0.057101 | 0.057101 | 0.0 | 0.11 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.45512 | 0.45512 | 0.45512 | 0.0 | 0.86 Other | | 0.03175 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688548.0 ave 688548 max 688548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688548 Ave neighs/atom = 86.068500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.950452225883, Press = 0.490183337547763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58340.157 -58340.157 -58657.419 -58657.419 306.84342 306.84342 45579.116 45579.116 -798.8129 -798.8129 38000 -58325.491 -58325.491 -58648.641 -58648.641 312.53836 312.53836 45567.166 45567.166 728.51462 728.51462 Loop time of 50.5397 on 1 procs for 1000 steps with 8000 atoms Performance: 1.710 ns/day, 14.039 hours/ns, 19.786 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.14 | 50.14 | 50.14 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057471 | 0.057471 | 0.057471 | 0.0 | 0.11 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.30936 | 0.30936 | 0.30936 | 0.0 | 0.61 Other | | 0.03247 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688528.0 ave 688528 max 688528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688528 Ave neighs/atom = 86.066000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.920457699545, Press = 0.297433330209949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58325.491 -58325.491 -58648.641 -58648.641 312.53836 312.53836 45567.166 45567.166 728.51462 728.51462 39000 -58331.35 -58331.35 -58655.848 -58655.848 313.84154 313.84154 45580.593 45580.593 -849.23971 -849.23971 Loop time of 50.2734 on 1 procs for 1000 steps with 8000 atoms Performance: 1.719 ns/day, 13.965 hours/ns, 19.891 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.872 | 49.872 | 49.872 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05799 | 0.05799 | 0.05799 | 0.0 | 0.12 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.31047 | 0.31047 | 0.31047 | 0.0 | 0.62 Other | | 0.03241 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688538.0 ave 688538 max 688538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688538 Ave neighs/atom = 86.067250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.938850812818, Press = -1.32629864473408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58331.35 -58331.35 -58655.848 -58655.848 313.84154 313.84154 45580.593 45580.593 -849.23971 -849.23971 40000 -58328.004 -58328.004 -58653.139 -58653.139 314.45941 314.45941 45590.523 45590.523 -1516.9227 -1516.9227 Loop time of 50.3271 on 1 procs for 1000 steps with 8000 atoms Performance: 1.717 ns/day, 13.980 hours/ns, 19.870 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.926 | 49.926 | 49.926 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058236 | 0.058236 | 0.058236 | 0.0 | 0.12 Output | 6.06e-05 | 6.06e-05 | 6.06e-05 | 0.0 | 0.00 Modify | 0.31093 | 0.31093 | 0.31093 | 0.0 | 0.62 Other | | 0.03209 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688502.0 ave 688502 max 688502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688502 Ave neighs/atom = 86.062750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.99088040166, Press = 2.22035745497463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58328.004 -58328.004 -58653.139 -58653.139 314.45941 314.45941 45590.523 45590.523 -1516.9227 -1516.9227 41000 -58333.174 -58333.174 -58657.679 -58657.679 313.8494 313.8494 45535.966 45535.966 3569.0155 3569.0155 Loop time of 49.835 on 1 procs for 1000 steps with 8000 atoms Performance: 1.734 ns/day, 13.843 hours/ns, 20.066 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.438 | 49.438 | 49.438 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056854 | 0.056854 | 0.056854 | 0.0 | 0.11 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.30782 | 0.30782 | 0.30782 | 0.0 | 0.62 Other | | 0.0321 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688502.0 ave 688502 max 688502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688502 Ave neighs/atom = 86.062750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.020893471508, Press = -0.459788524981904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58333.174 -58333.174 -58657.679 -58657.679 313.8494 313.8494 45535.966 45535.966 3569.0155 3569.0155 42000 -58337.089 -58337.089 -58656.925 -58656.925 309.33364 309.33364 45593.469 45593.469 -2219.5944 -2219.5944 Loop time of 50.4007 on 1 procs for 1000 steps with 8000 atoms Performance: 1.714 ns/day, 14.000 hours/ns, 19.841 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.002 | 50.002 | 50.002 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057059 | 0.057059 | 0.057059 | 0.0 | 0.11 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.30921 | 0.30921 | 0.30921 | 0.0 | 0.61 Other | | 0.03256 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688574.0 ave 688574 max 688574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688574 Ave neighs/atom = 86.071750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.035995101924, Press = -0.827832522802609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58337.089 -58337.089 -58656.925 -58656.925 309.33364 309.33364 45593.469 45593.469 -2219.5944 -2219.5944 43000 -58328.904 -58328.904 -58653.22 -58653.22 313.66569 313.66569 45572.642 45572.642 273.13377 273.13377 Loop time of 49.8394 on 1 procs for 1000 steps with 8000 atoms Performance: 1.734 ns/day, 13.844 hours/ns, 20.064 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.441 | 49.441 | 49.441 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057184 | 0.057184 | 0.057184 | 0.0 | 0.11 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.30897 | 0.30897 | 0.30897 | 0.0 | 0.62 Other | | 0.03213 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688514.0 ave 688514 max 688514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688514 Ave neighs/atom = 86.064250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.999151049484, Press = 0.987517110858588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58328.904 -58328.904 -58653.22 -58653.22 313.66569 313.66569 45572.642 45572.642 273.13377 273.13377 44000 -58339.639 -58339.639 -58660.362 -58660.362 310.19105 310.19105 45563.564 45563.564 781.4612 781.4612 Loop time of 49.5464 on 1 procs for 1000 steps with 8000 atoms Performance: 1.744 ns/day, 13.763 hours/ns, 20.183 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.146 | 49.146 | 49.146 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056877 | 0.056877 | 0.056877 | 0.0 | 0.11 Output | 4.06e-05 | 4.06e-05 | 4.06e-05 | 0.0 | 0.00 Modify | 0.30949 | 0.30949 | 0.30949 | 0.0 | 0.62 Other | | 0.03376 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688528.0 ave 688528 max 688528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688528 Ave neighs/atom = 86.066000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.98514575684, Press = -0.203183100148866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58339.639 -58339.639 -58660.362 -58660.362 310.19105 310.19105 45563.564 45563.564 781.4612 781.4612 45000 -58329.476 -58329.476 -58652.693 -58652.693 312.60363 312.60363 45583.883 45583.883 -999.42779 -999.42779 Loop time of 49.9229 on 1 procs for 1000 steps with 8000 atoms Performance: 1.731 ns/day, 13.867 hours/ns, 20.031 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.525 | 49.525 | 49.525 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057965 | 0.057965 | 0.057965 | 0.0 | 0.12 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.30761 | 0.30761 | 0.30761 | 0.0 | 0.62 Other | | 0.03204 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688502.0 ave 688502 max 688502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688502 Ave neighs/atom = 86.062750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.968093008147, Press = -0.240657302180565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58329.476 -58329.476 -58652.693 -58652.693 312.60363 312.60363 45583.883 45583.883 -999.42779 -999.42779 46000 -58321.251 -58321.251 -58649.853 -58649.853 317.81145 317.81145 45572.314 45572.314 422.64461 422.64461 Loop time of 50.882 on 1 procs for 1000 steps with 8000 atoms Performance: 1.698 ns/day, 14.134 hours/ns, 19.653 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.478 | 50.478 | 50.478 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057895 | 0.057895 | 0.057895 | 0.0 | 0.11 Output | 4.09e-05 | 4.09e-05 | 4.09e-05 | 0.0 | 0.00 Modify | 0.31147 | 0.31147 | 0.31147 | 0.0 | 0.61 Other | | 0.03412 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688530.0 ave 688530 max 688530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688530 Ave neighs/atom = 86.066250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.974319195694, Press = 0.564827969031818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58321.251 -58321.251 -58649.853 -58649.853 317.81145 317.81145 45572.314 45572.314 422.64461 422.64461 47000 -58331.776 -58331.776 -58654.15 -58654.15 311.78845 311.78845 45573.219 45573.219 -40.544277 -40.544277 Loop time of 50.2672 on 1 procs for 1000 steps with 8000 atoms Performance: 1.719 ns/day, 13.963 hours/ns, 19.894 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.863 | 49.863 | 49.863 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058452 | 0.058452 | 0.058452 | 0.0 | 0.12 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.31276 | 0.31276 | 0.31276 | 0.0 | 0.62 Other | | 0.03257 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688560.0 ave 688560 max 688560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688560 Ave neighs/atom = 86.070000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.000909004194, Press = -0.721563663921391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58331.776 -58331.776 -58654.15 -58654.15 311.78845 311.78845 45573.219 45573.219 -40.544277 -40.544277 48000 -58322.045 -58322.045 -58649.926 -58649.926 317.11438 317.11438 45593.938 45593.938 -1882.0662 -1882.0662 Loop time of 49.9926 on 1 procs for 1000 steps with 8000 atoms Performance: 1.728 ns/day, 13.887 hours/ns, 20.003 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.594 | 49.594 | 49.594 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057717 | 0.057717 | 0.057717 | 0.0 | 0.12 Output | 4.09e-05 | 4.09e-05 | 4.09e-05 | 0.0 | 0.00 Modify | 0.30806 | 0.30806 | 0.30806 | 0.0 | 0.62 Other | | 0.03254 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688524.0 ave 688524 max 688524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688524 Ave neighs/atom = 86.065500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.039162039692, Press = 0.479127072522037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58322.045 -58322.045 -58649.926 -58649.926 317.11438 317.11438 45593.938 45593.938 -1882.0662 -1882.0662 49000 -58328.067 -58328.067 -58654.981 -58654.981 316.17927 316.17927 45535.848 45535.848 3714.3312 3714.3312 Loop time of 50.7272 on 1 procs for 1000 steps with 8000 atoms Performance: 1.703 ns/day, 14.091 hours/ns, 19.713 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.324 | 50.324 | 50.324 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057945 | 0.057945 | 0.057945 | 0.0 | 0.11 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.31181 | 0.31181 | 0.31181 | 0.0 | 0.61 Other | | 0.03368 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688538.0 ave 688538 max 688538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688538 Ave neighs/atom = 86.067250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.040899123832, Press = 0.630499200389332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58328.067 -58328.067 -58654.981 -58654.981 316.17927 316.17927 45535.848 45535.848 3714.3312 3714.3312 50000 -58338.036 -58338.036 -58660.699 -58660.699 312.0679 312.0679 45592.23 45592.23 -2123.5656 -2123.5656 Loop time of 50.1795 on 1 procs for 1000 steps with 8000 atoms Performance: 1.722 ns/day, 13.939 hours/ns, 19.928 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.779 | 49.779 | 49.779 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056839 | 0.056839 | 0.056839 | 0.0 | 0.11 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.31077 | 0.31077 | 0.31077 | 0.0 | 0.62 Other | | 0.03242 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688558.0 ave 688558 max 688558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688558 Ave neighs/atom = 86.069750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.02427138051, Press = -1.84553768513038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58338.036 -58338.036 -58660.699 -58660.699 312.0679 312.0679 45592.23 45592.23 -2123.5656 -2123.5656 51000 -58325.628 -58325.628 -58651.367 -58651.367 315.0421 315.0421 45583.396 45583.396 -772.1068 -772.1068 Loop time of 50.0906 on 1 procs for 1000 steps with 8000 atoms Performance: 1.725 ns/day, 13.914 hours/ns, 19.964 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.69 | 49.69 | 49.69 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057887 | 0.057887 | 0.057887 | 0.0 | 0.12 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.3092 | 0.3092 | 0.3092 | 0.0 | 0.62 Other | | 0.03321 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688448.0 ave 688448 max 688448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688448 Ave neighs/atom = 86.056000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.018717002049, Press = 1.26247706490395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58325.628 -58325.628 -58651.367 -58651.367 315.0421 315.0421 45583.396 45583.396 -772.1068 -772.1068 52000 -58333.951 -58333.951 -58658.514 -58658.514 313.9057 313.9057 45564.461 45564.461 636.94331 636.94331 Loop time of 47.7274 on 1 procs for 1000 steps with 8000 atoms Performance: 1.810 ns/day, 13.258 hours/ns, 20.952 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.338 | 47.338 | 47.338 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05506 | 0.05506 | 0.05506 | 0.0 | 0.12 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.30328 | 0.30328 | 0.30328 | 0.0 | 0.64 Other | | 0.03116 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688524.0 ave 688524 max 688524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688524 Ave neighs/atom = 86.065500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.036064602981, Press = -0.206397983237243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58333.951 -58333.951 -58658.514 -58658.514 313.9057 313.9057 45564.461 45564.461 636.94331 636.94331 53000 -58326.728 -58326.728 -58656.361 -58656.361 318.809 318.809 45583.413 45583.413 -857.08637 -857.08637 Loop time of 47.0739 on 1 procs for 1000 steps with 8000 atoms Performance: 1.835 ns/day, 13.076 hours/ns, 21.243 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.691 | 46.691 | 46.691 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054462 | 0.054462 | 0.054462 | 0.0 | 0.12 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.29714 | 0.29714 | 0.29714 | 0.0 | 0.63 Other | | 0.03088 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688506.0 ave 688506 max 688506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688506 Ave neighs/atom = 86.063250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 45573.370927773 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0