# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.566999986767769*${_u_distance} variable latticeconst_converted equal 3.566999986767769*1 lattice diamond ${latticeconst_converted} lattice diamond 3.56699998676777 Lattice spacing in x,y,z = 3.5670000 3.5670000 3.5670000 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.670000 35.670000 35.670000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_000 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 45384.6847579196 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.6847579196/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.6847579196/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.6847579196/(1*1*${_u_distance}) variable V0_metal equal 45384.6847579196/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45384.6847579196*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45384.6847579196 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58636.218 -58636.218 -58960 -58960 313.15 313.15 45384.685 45384.685 7620.1516 7620.1516 1000 -58273.743 -58273.743 -58607.438 -58607.438 322.73716 322.73716 45827.227 45827.227 -2723.0776 -2723.0776 Loop time of 156.24 on 1 procs for 1000 steps with 8000 atoms Performance: 0.553 ns/day, 43.400 hours/ns, 6.400 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.76 | 155.76 | 155.76 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090712 | 0.090712 | 0.090712 | 0.0 | 0.06 Output | 6.5e-05 | 6.5e-05 | 6.5e-05 | 0.0 | 0.00 Modify | 0.35284 | 0.35284 | 0.35284 | 0.0 | 0.23 Other | | 0.03659 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52000e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 190.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58273.743 -58273.743 -58607.438 -58607.438 322.73716 322.73716 45827.227 45827.227 -2723.0776 -2723.0776 2000 -58309.024 -58309.024 -58631.772 -58631.772 312.1499 312.1499 45775.183 45775.183 34.824311 34.824311 Loop time of 168.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.514 ns/day, 46.675 hours/ns, 5.951 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.49 | 167.49 | 167.49 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084944 | 0.084944 | 0.084944 | 0.0 | 0.05 Output | 5.72e-05 | 5.72e-05 | 5.72e-05 | 0.0 | 0.00 Modify | 0.37321 | 0.37321 | 0.37321 | 0.0 | 0.22 Other | | 0.07701 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51942e+06 ave 1.51942e+06 max 1.51942e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519418 Ave neighs/atom = 189.92725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58309.024 -58309.024 -58631.772 -58631.772 312.1499 312.1499 45775.183 45775.183 34.824311 34.824311 3000 -58291.767 -58291.767 -58617.532 -58617.532 315.06781 315.06781 45781.726 45781.726 543.12244 543.12244 Loop time of 164.502 on 1 procs for 1000 steps with 8000 atoms Performance: 0.525 ns/day, 45.695 hours/ns, 6.079 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.96 | 163.96 | 163.96 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12502 | 0.12502 | 0.12502 | 0.0 | 0.08 Output | 5.42e-05 | 5.42e-05 | 5.42e-05 | 0.0 | 0.00 Modify | 0.37626 | 0.37626 | 0.37626 | 0.0 | 0.23 Other | | 0.0372 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51962e+06 ave 1.51962e+06 max 1.51962e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519620 Ave neighs/atom = 189.95250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58291.767 -58291.767 -58617.532 -58617.532 315.06781 315.06781 45781.726 45781.726 543.12244 543.12244 4000 -58299.326 -58299.326 -58621.021 -58621.021 311.13202 311.13202 45791.024 45791.024 -745.59824 -745.59824 Loop time of 161.266 on 1 procs for 1000 steps with 8000 atoms Performance: 0.536 ns/day, 44.796 hours/ns, 6.201 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.71 | 160.71 | 160.71 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16406 | 0.16406 | 0.16406 | 0.0 | 0.10 Output | 5.81e-05 | 5.81e-05 | 5.81e-05 | 0.0 | 0.00 Modify | 0.35067 | 0.35067 | 0.35067 | 0.0 | 0.22 Other | | 0.03683 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51952e+06 ave 1.51952e+06 max 1.51952e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519520 Ave neighs/atom = 189.94000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58299.326 -58299.326 -58621.021 -58621.021 311.13202 311.13202 45791.024 45791.024 -745.59824 -745.59824 5000 -58299.824 -58299.824 -58625.65 -58625.65 315.12719 315.12719 45768.217 45768.217 1103.4805 1103.4805 Loop time of 161.237 on 1 procs for 1000 steps with 8000 atoms Performance: 0.536 ns/day, 44.788 hours/ns, 6.202 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.71 | 160.71 | 160.71 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12581 | 0.12581 | 0.12581 | 0.0 | 0.08 Output | 7.64e-05 | 7.64e-05 | 7.64e-05 | 0.0 | 0.00 Modify | 0.34447 | 0.34447 | 0.34447 | 0.0 | 0.21 Other | | 0.05638 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51937e+06 ave 1.51937e+06 max 1.51937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519372 Ave neighs/atom = 189.92150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.557130046681, Press = 79.6960492646569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58299.824 -58299.824 -58625.65 -58625.65 315.12719 315.12719 45768.217 45768.217 1103.4805 1103.4805 6000 -58293.117 -58293.117 -58618.011 -58618.011 314.22556 314.22556 45796.468 45796.468 -860.48668 -860.48668 Loop time of 162.885 on 1 procs for 1000 steps with 8000 atoms Performance: 0.530 ns/day, 45.246 hours/ns, 6.139 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.36 | 162.36 | 162.36 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10658 | 0.10658 | 0.10658 | 0.0 | 0.07 Output | 5.3e-05 | 5.3e-05 | 5.3e-05 | 0.0 | 0.00 Modify | 0.35701 | 0.35701 | 0.35701 | 0.0 | 0.22 Other | | 0.05849 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51950e+06 ave 1.5195e+06 max 1.5195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519498 Ave neighs/atom = 189.93725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.690566822983, Press = -73.2379180705291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58293.117 -58293.117 -58618.011 -58618.011 314.22556 314.22556 45796.468 45796.468 -860.48668 -860.48668 7000 -58303.017 -58303.017 -58622.752 -58622.752 309.23499 309.23499 45801.885 45801.885 -1863.5309 -1863.5309 Loop time of 161.222 on 1 procs for 1000 steps with 8000 atoms Performance: 0.536 ns/day, 44.784 hours/ns, 6.203 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.74 | 160.74 | 160.74 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08482 | 0.08482 | 0.08482 | 0.0 | 0.05 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.36029 | 0.36029 | 0.36029 | 0.0 | 0.22 Other | | 0.03719 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51944e+06 ave 1.51944e+06 max 1.51944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519444 Ave neighs/atom = 189.93050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.077575186633, Press = 40.1810048729042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58303.017 -58303.017 -58622.752 -58622.752 309.23499 309.23499 45801.885 45801.885 -1863.5309 -1863.5309 8000 -58292.119 -58292.119 -58618.748 -58618.748 315.90404 315.90404 45753.47 45753.47 3031.0494 3031.0494 Loop time of 164.569 on 1 procs for 1000 steps with 8000 atoms Performance: 0.525 ns/day, 45.713 hours/ns, 6.076 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.01 | 164.01 | 164.01 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10726 | 0.10726 | 0.10726 | 0.0 | 0.07 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.4088 | 0.4088 | 0.4088 | 0.0 | 0.25 Other | | 0.03765 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51943e+06 ave 1.51943e+06 max 1.51943e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519434 Ave neighs/atom = 189.92925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.081991216537, Press = -11.936238869504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58292.119 -58292.119 -58618.748 -58618.748 315.90404 315.90404 45753.47 45753.47 3031.0494 3031.0494 9000 -58301.804 -58301.804 -58621.573 -58621.573 309.26789 309.26789 45800.176 45800.176 -1738.9331 -1738.9331 Loop time of 162.956 on 1 procs for 1000 steps with 8000 atoms Performance: 0.530 ns/day, 45.266 hours/ns, 6.137 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.44 | 162.44 | 162.44 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085083 | 0.085083 | 0.085083 | 0.0 | 0.05 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.38626 | 0.38626 | 0.38626 | 0.0 | 0.24 Other | | 0.04693 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51938e+06 ave 1.51938e+06 max 1.51938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519382 Ave neighs/atom = 189.92275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.054141263114, Press = -8.1008170394836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58301.804 -58301.804 -58621.573 -58621.573 309.26789 309.26789 45800.176 45800.176 -1738.9331 -1738.9331 10000 -58296.075 -58296.075 -58620.498 -58620.498 313.77038 313.77038 45775.987 45775.987 791.25283 791.25283 Loop time of 159.427 on 1 procs for 1000 steps with 8000 atoms Performance: 0.542 ns/day, 44.285 hours/ns, 6.272 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.86 | 158.86 | 158.86 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14612 | 0.14612 | 0.14612 | 0.0 | 0.09 Output | 4.25e-05 | 4.25e-05 | 4.25e-05 | 0.0 | 0.00 Modify | 0.36062 | 0.36062 | 0.36062 | 0.0 | 0.23 Other | | 0.0566 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51944e+06 ave 1.51944e+06 max 1.51944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519440 Ave neighs/atom = 189.93000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.145514843739, Press = 3.90687863318852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58296.075 -58296.075 -58620.498 -58620.498 313.77038 313.77038 45775.987 45775.987 791.25283 791.25283 11000 -58290.795 -58290.795 -58617.601 -58617.601 316.07505 316.07505 45784.008 45784.008 310.51311 310.51311 Loop time of 161.249 on 1 procs for 1000 steps with 8000 atoms Performance: 0.536 ns/day, 44.791 hours/ns, 6.202 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.73 | 160.73 | 160.73 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10466 | 0.10466 | 0.10466 | 0.0 | 0.06 Output | 0.020088 | 0.020088 | 0.020088 | 0.0 | 0.01 Modify | 0.36124 | 0.36124 | 0.36124 | 0.0 | 0.22 Other | | 0.03684 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51941e+06 ave 1.51941e+06 max 1.51941e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519408 Ave neighs/atom = 189.92600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.163256648034, Press = -7.67502542855198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58290.795 -58290.795 -58617.601 -58617.601 316.07505 316.07505 45784.008 45784.008 310.51311 310.51311 12000 -58299.143 -58299.143 -58622.302 -58622.302 312.54737 312.54737 45822.85 45822.85 -3911.0801 -3911.0801 Loop time of 166.614 on 1 procs for 1000 steps with 8000 atoms Performance: 0.519 ns/day, 46.282 hours/ns, 6.002 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166 | 166 | 166 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1062 | 0.1062 | 0.1062 | 0.0 | 0.06 Output | 6.89e-05 | 6.89e-05 | 6.89e-05 | 0.0 | 0.00 Modify | 0.46655 | 0.46655 | 0.46655 | 0.0 | 0.28 Other | | 0.03713 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51938e+06 ave 1.51938e+06 max 1.51938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519376 Ave neighs/atom = 189.92200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.343519355686, Press = 5.7960291751722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58299.143 -58299.143 -58622.302 -58622.302 312.54737 312.54737 45822.85 45822.85 -3911.0801 -3911.0801 13000 -58289.079 -58289.079 -58618.405 -58618.405 318.51178 318.51178 45738.81 45738.81 4531.2471 4531.2471 Loop time of 164.357 on 1 procs for 1000 steps with 8000 atoms Performance: 0.526 ns/day, 45.655 hours/ns, 6.084 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.85 | 163.85 | 163.85 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086847 | 0.086847 | 0.086847 | 0.0 | 0.05 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.3869 | 0.3869 | 0.3869 | 0.0 | 0.24 Other | | 0.03642 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51927e+06 ave 1.51927e+06 max 1.51927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519268 Ave neighs/atom = 189.90850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.459655234803, Press = 2.5154029377271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58289.079 -58289.079 -58618.405 -58618.405 318.51178 318.51178 45738.81 45738.81 4531.2471 4531.2471 14000 -58294.426 -58294.426 -58617.383 -58617.383 312.35158 312.35158 45802.266 45802.266 -1364.3083 -1364.3083 Loop time of 163.417 on 1 procs for 1000 steps with 8000 atoms Performance: 0.529 ns/day, 45.394 hours/ns, 6.119 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.83 | 162.83 | 162.83 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10594 | 0.10594 | 0.10594 | 0.0 | 0.06 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.42583 | 0.42583 | 0.42583 | 0.0 | 0.26 Other | | 0.05964 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51946e+06 ave 1.51946e+06 max 1.51946e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519460 Ave neighs/atom = 189.93250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.436690478161, Press = -6.80168653357751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58294.426 -58294.426 -58617.383 -58617.383 312.35158 312.35158 45802.266 45802.266 -1364.3083 -1364.3083 15000 -58302.685 -58302.685 -58626.689 -58626.689 313.36488 313.36488 45783.523 45783.523 -600.2481 -600.2481 Loop time of 160.681 on 1 procs for 1000 steps with 8000 atoms Performance: 0.538 ns/day, 44.634 hours/ns, 6.224 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.13 | 160.13 | 160.13 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10572 | 0.10572 | 0.10572 | 0.0 | 0.07 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.41203 | 0.41203 | 0.41203 | 0.0 | 0.26 Other | | 0.03704 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51938e+06 ave 1.51938e+06 max 1.51938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519376 Ave neighs/atom = 189.92200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.381805622158, Press = 3.39913731126468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58302.685 -58302.685 -58626.689 -58626.689 313.36488 313.36488 45783.523 45783.523 -600.2481 -600.2481 16000 -58297.307 -58297.307 -58617.528 -58617.528 309.70684 309.70684 45767.697 45767.697 1888.7375 1888.7375 Loop time of 165.19 on 1 procs for 1000 steps with 8000 atoms Performance: 0.523 ns/day, 45.886 hours/ns, 6.054 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.73 | 164.73 | 164.73 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10448 | 0.10448 | 0.10448 | 0.0 | 0.06 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.31978 | 0.31978 | 0.31978 | 0.0 | 0.19 Other | | 0.03672 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51937e+06 ave 1.51937e+06 max 1.51937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519368 Ave neighs/atom = 189.92100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.232184672962, Press = -3.07001328157336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58297.307 -58297.307 -58617.528 -58617.528 309.70684 309.70684 45767.697 45767.697 1888.7375 1888.7375 17000 -58299.551 -58299.551 -58620.846 -58620.846 310.7443 310.7443 45820.988 45820.988 -3651.1689 -3651.1689 Loop time of 166.706 on 1 procs for 1000 steps with 8000 atoms Performance: 0.518 ns/day, 46.307 hours/ns, 5.999 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.18 | 166.18 | 166.18 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10543 | 0.10543 | 0.10543 | 0.0 | 0.06 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.38816 | 0.38816 | 0.38816 | 0.0 | 0.23 Other | | 0.03709 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51933e+06 ave 1.51933e+06 max 1.51933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519330 Ave neighs/atom = 189.91625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.235766950196, Press = -3.13052003655887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58299.551 -58299.551 -58620.846 -58620.846 310.7443 310.7443 45820.988 45820.988 -3651.1689 -3651.1689 18000 -58294.362 -58294.362 -58618.547 -58618.547 313.54024 313.54024 45740.475 45740.475 4332.958 4332.958 Loop time of 168.026 on 1 procs for 1000 steps with 8000 atoms Performance: 0.514 ns/day, 46.674 hours/ns, 5.951 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.43 | 167.43 | 167.43 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084342 | 0.084342 | 0.084342 | 0.0 | 0.05 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.47173 | 0.47173 | 0.47173 | 0.0 | 0.28 Other | | 0.0366 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51924e+06 ave 1.51924e+06 max 1.51924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519242 Ave neighs/atom = 189.90525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.280350336162, Press = 8.45048814447176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58294.362 -58294.362 -58618.547 -58618.547 313.54024 313.54024 45740.475 45740.475 4332.958 4332.958 19000 -58302.057 -58302.057 -58623.612 -58623.612 310.99637 310.99637 45781.013 45781.013 15.390968 15.390968 Loop time of 168.996 on 1 procs for 1000 steps with 8000 atoms Performance: 0.511 ns/day, 46.943 hours/ns, 5.917 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.49 | 168.49 | 168.49 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1063 | 0.1063 | 0.1063 | 0.0 | 0.06 Output | 5.18e-05 | 5.18e-05 | 5.18e-05 | 0.0 | 0.00 Modify | 0.34122 | 0.34122 | 0.34122 | 0.0 | 0.20 Other | | 0.05918 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51943e+06 ave 1.51943e+06 max 1.51943e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519430 Ave neighs/atom = 189.92875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.318620316256, Press = -6.31477851311074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58302.057 -58302.057 -58623.612 -58623.612 310.99637 310.99637 45781.013 45781.013 15.390968 15.390968 20000 -58296.971 -58296.971 -58621.709 -58621.709 314.07513 314.07513 45799.196 45799.196 -1506.6386 -1506.6386 Loop time of 153.357 on 1 procs for 1000 steps with 8000 atoms Performance: 0.563 ns/day, 42.599 hours/ns, 6.521 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.84 | 152.84 | 152.84 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086 | 0.086 | 0.086 | 0.0 | 0.06 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.37632 | 0.37632 | 0.37632 | 0.0 | 0.25 Other | | 0.05689 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51937e+06 ave 1.51937e+06 max 1.51937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519368 Ave neighs/atom = 189.92100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.300215143074, Press = 2.22801999987131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58296.971 -58296.971 -58621.709 -58621.709 314.07513 314.07513 45799.196 45799.196 -1506.6386 -1506.6386 21000 -58305.119 -58305.119 -58628.754 -58628.754 313.00708 313.00708 45759.43 45759.43 1533.0248 1533.0248 Loop time of 151.594 on 1 procs for 1000 steps with 8000 atoms Performance: 0.570 ns/day, 42.109 hours/ns, 6.597 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.14 | 151.14 | 151.14 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086938 | 0.086938 | 0.086938 | 0.0 | 0.06 Output | 6.94e-05 | 6.94e-05 | 6.94e-05 | 0.0 | 0.00 Modify | 0.33334 | 0.33334 | 0.33334 | 0.0 | 0.22 Other | | 0.0368 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51938e+06 ave 1.51938e+06 max 1.51938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519378 Ave neighs/atom = 189.92225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.26194233933, Press = -0.825806406253492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58305.119 -58305.119 -58628.754 -58628.754 313.00708 313.00708 45759.43 45759.43 1533.0248 1533.0248 22000 -58296.595 -58296.595 -58618.256 -58618.256 311.09889 311.09889 45804.007 45804.007 -1841.0048 -1841.0048 Loop time of 149.397 on 1 procs for 1000 steps with 8000 atoms Performance: 0.578 ns/day, 41.499 hours/ns, 6.694 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.95 | 148.95 | 148.95 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087555 | 0.087555 | 0.087555 | 0.0 | 0.06 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.31958 | 0.31958 | 0.31958 | 0.0 | 0.21 Other | | 0.03802 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51948e+06 ave 1.51948e+06 max 1.51948e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519482 Ave neighs/atom = 189.93525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.202193202037, Press = -2.56215397284941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58296.595 -58296.595 -58618.256 -58618.256 311.09889 311.09889 45804.007 45804.007 -1841.0048 -1841.0048 23000 -58310.333 -58310.333 -58627.898 -58627.898 307.13801 307.13801 45759.859 45759.859 1506.9617 1506.9617 Loop time of 133.27 on 1 procs for 1000 steps with 8000 atoms Performance: 0.648 ns/day, 37.020 hours/ns, 7.504 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.83 | 132.83 | 132.83 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083433 | 0.083433 | 0.083433 | 0.0 | 0.06 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.31678 | 0.31678 | 0.31678 | 0.0 | 0.24 Other | | 0.0363 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51918e+06 ave 1.51918e+06 max 1.51918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519180 Ave neighs/atom = 189.89750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.125051768002, Press = 6.67745029443572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58310.333 -58310.333 -58627.898 -58627.898 307.13801 307.13801 45759.859 45759.859 1506.9617 1506.9617 24000 -58296.914 -58296.914 -58621.436 -58621.436 313.8659 313.8659 45764.94 45764.94 1722.6905 1722.6905 Loop time of 132.931 on 1 procs for 1000 steps with 8000 atoms Performance: 0.650 ns/day, 36.925 hours/ns, 7.523 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.5 | 132.5 | 132.5 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083495 | 0.083495 | 0.083495 | 0.0 | 0.06 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.31446 | 0.31446 | 0.31446 | 0.0 | 0.24 Other | | 0.03609 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51949e+06 ave 1.51949e+06 max 1.51949e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519490 Ave neighs/atom = 189.93625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.084874307175, Press = -4.90314973561017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58296.914 -58296.914 -58621.436 -58621.436 313.8659 313.8659 45764.94 45764.94 1722.6905 1722.6905 25000 -58308.291 -58308.291 -58626.18 -58626.18 307.45024 307.45024 45799.794 45799.794 -2168.23 -2168.23 Loop time of 132.18 on 1 procs for 1000 steps with 8000 atoms Performance: 0.654 ns/day, 36.717 hours/ns, 7.565 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.74 | 131.74 | 131.74 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086057 | 0.086057 | 0.086057 | 0.0 | 0.07 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.31612 | 0.31612 | 0.31612 | 0.0 | 0.24 Other | | 0.03618 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51940e+06 ave 1.5194e+06 max 1.5194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519398 Ave neighs/atom = 189.92475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.037088513091, Press = 0.218018543588489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58308.291 -58308.291 -58626.18 -58626.18 307.45024 307.45024 45799.794 45799.794 -2168.23 -2168.23 26000 -58298.14 -58298.14 -58620.247 -58620.247 311.52964 311.52964 45758.737 45758.737 2376.3688 2376.3688 Loop time of 133.385 on 1 procs for 1000 steps with 8000 atoms Performance: 0.648 ns/day, 37.051 hours/ns, 7.497 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.95 | 132.95 | 132.95 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083078 | 0.083078 | 0.083078 | 0.0 | 0.06 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.31867 | 0.31867 | 0.31867 | 0.0 | 0.24 Other | | 0.03612 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51928e+06 ave 1.51928e+06 max 1.51928e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519280 Ave neighs/atom = 189.91000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.043833853709, Press = 0.53212587584224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58298.14 -58298.14 -58620.247 -58620.247 311.52964 311.52964 45758.737 45758.737 2376.3688 2376.3688 27000 -58287.702 -58287.702 -58616.621 -58616.621 318.11812 318.11812 45801.576 45801.576 -1272.1651 -1272.1651 Loop time of 132.759 on 1 procs for 1000 steps with 8000 atoms Performance: 0.651 ns/day, 36.878 hours/ns, 7.532 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.33 | 132.33 | 132.33 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083117 | 0.083117 | 0.083117 | 0.0 | 0.06 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.31416 | 0.31416 | 0.31416 | 0.0 | 0.24 Other | | 0.03589 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51944e+06 ave 1.51944e+06 max 1.51944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519440 Ave neighs/atom = 189.93000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.082994303144, Press = -3.5674328438544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58287.702 -58287.702 -58616.621 -58616.621 318.11812 318.11812 45801.576 45801.576 -1272.1651 -1272.1651 28000 -58301.066 -58301.066 -58620.338 -58620.338 308.78822 308.78822 45792.961 45792.961 -823.89762 -823.89762 Loop time of 133.541 on 1 procs for 1000 steps with 8000 atoms Performance: 0.647 ns/day, 37.095 hours/ns, 7.488 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.11 | 133.11 | 133.11 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082567 | 0.082567 | 0.082567 | 0.0 | 0.06 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.31581 | 0.31581 | 0.31581 | 0.0 | 0.24 Other | | 0.0361 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51917e+06 ave 1.51917e+06 max 1.51917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519170 Ave neighs/atom = 189.89625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.117546888282, Press = 2.6846709996058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58301.066 -58301.066 -58620.338 -58620.338 308.78822 308.78822 45792.961 45792.961 -823.89762 -823.89762 29000 -58293.172 -58293.172 -58616.183 -58616.183 312.40473 312.40473 45734.064 45734.064 5201.7412 5201.7412 Loop time of 132.271 on 1 procs for 1000 steps with 8000 atoms Performance: 0.653 ns/day, 36.742 hours/ns, 7.560 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.84 | 131.84 | 131.84 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082526 | 0.082526 | 0.082526 | 0.0 | 0.06 Output | 4.19e-05 | 4.19e-05 | 4.19e-05 | 0.0 | 0.00 Modify | 0.31665 | 0.31665 | 0.31665 | 0.0 | 0.24 Other | | 0.03557 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51930e+06 ave 1.5193e+06 max 1.5193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519304 Ave neighs/atom = 189.91300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.173754803733, Press = -2.71771293897296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58293.172 -58293.172 -58616.183 -58616.183 312.40473 312.40473 45734.064 45734.064 5201.7412 5201.7412 30000 -58300.33 -58300.33 -58622.954 -58622.954 312.02963 312.02963 45820.007 45820.007 -3681.118 -3681.118 Loop time of 132.551 on 1 procs for 1000 steps with 8000 atoms Performance: 0.652 ns/day, 36.820 hours/ns, 7.544 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.11 | 132.11 | 132.11 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083154 | 0.083154 | 0.083154 | 0.0 | 0.06 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.31701 | 0.31701 | 0.31701 | 0.0 | 0.24 Other | | 0.03604 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51945e+06 ave 1.51945e+06 max 1.51945e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519446 Ave neighs/atom = 189.93075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.22285481308, Press = -1.32280099731627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58300.33 -58300.33 -58622.954 -58622.954 312.02963 312.02963 45820.007 45820.007 -3681.118 -3681.118 31000 -58297.654 -58297.654 -58622.69 -58622.69 314.36283 314.36283 45768.717 45768.717 1418.2802 1418.2802 Loop time of 132.898 on 1 procs for 1000 steps with 8000 atoms Performance: 0.650 ns/day, 36.916 hours/ns, 7.525 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.46 | 132.46 | 132.46 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082448 | 0.082448 | 0.082448 | 0.0 | 0.06 Output | 5.13e-05 | 5.13e-05 | 5.13e-05 | 0.0 | 0.00 Modify | 0.3148 | 0.3148 | 0.3148 | 0.0 | 0.24 Other | | 0.03581 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51932e+06 ave 1.51932e+06 max 1.51932e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519322 Ave neighs/atom = 189.91525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.241789993415, Press = 1.0852972343353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58297.654 -58297.654 -58622.69 -58622.69 314.36283 314.36283 45768.717 45768.717 1418.2802 1418.2802 32000 -58297.772 -58297.772 -58625.037 -58625.037 316.51832 316.51832 45781.315 45781.315 -59.694657 -59.694657 Loop time of 132.187 on 1 procs for 1000 steps with 8000 atoms Performance: 0.654 ns/day, 36.719 hours/ns, 7.565 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.75 | 131.75 | 131.75 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082598 | 0.082598 | 0.082598 | 0.0 | 0.06 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.31423 | 0.31423 | 0.31423 | 0.0 | 0.24 Other | | 0.03597 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51940e+06 ave 1.5194e+06 max 1.5194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519404 Ave neighs/atom = 189.92550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.224588692464, Press = -2.17797299971126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58297.772 -58297.772 -58625.037 -58625.037 316.51832 316.51832 45781.315 45781.315 -59.694657 -59.694657 33000 -58293.325 -58293.325 -58620.617 -58620.617 316.54506 316.54506 45806.159 45806.159 -1882.6805 -1882.6805 Loop time of 133.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.649 ns/day, 36.953 hours/ns, 7.517 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.59 | 132.59 | 132.59 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083666 | 0.083666 | 0.083666 | 0.0 | 0.06 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.31581 | 0.31581 | 0.31581 | 0.0 | 0.24 Other | | 0.03611 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51948e+06 ave 1.51948e+06 max 1.51948e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519480 Ave neighs/atom = 189.93500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.221231229124, Press = 0.699262618187643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58293.325 -58293.325 -58620.617 -58620.617 316.54506 316.54506 45806.159 45806.159 -1882.6805 -1882.6805 34000 -58302.091 -58302.091 -58622.965 -58622.965 310.3378 310.3378 45723.028 45723.028 5626.8515 5626.8515 Loop time of 133.609 on 1 procs for 1000 steps with 8000 atoms Performance: 0.647 ns/day, 37.114 hours/ns, 7.485 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.17 | 133.17 | 133.17 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082557 | 0.082557 | 0.082557 | 0.0 | 0.06 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.31838 | 0.31838 | 0.31838 | 0.0 | 0.24 Other | | 0.03594 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51941e+06 ave 1.51941e+06 max 1.51941e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519408 Ave neighs/atom = 189.92600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 45783.4539701843 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0