# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.863645762205124*${_u_distance} variable latticeconst_converted equal 2.863645762205124*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86364576220512 Lattice spacing in x,y,z = 2.86365 2.86365 2.86365 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.6365 28.6365 28.6365) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000305891 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_531038274471_000-files/b'FeTiClibrary.meam' Fe Ti C ./SM_531038274471_000-files/b'FeTiC.meam' Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23483.232719831 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.232719831/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.232719831/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.232719831/(1*1*${_u_distance}) variable V0_metal equal 23483.232719831/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23483.232719831*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23483.232719831 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8504.672 -8504.672 -8580.4194 -8580.4194 293.15 293.15 23483.233 23483.233 3445.3382 3445.3382 1000 -8425.4105 -8425.4105 -8498.3192 -8498.3192 282.16453 282.16453 23696.092 23696.092 2427.2219 2427.2219 Loop time of 286.444 on 1 procs for 1000 steps with 2000 atoms Performance: 0.302 ns/day, 79.568 hours/ns, 3.491 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 285.85 | 285.85 | 285.85 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14757 | 0.14757 | 0.14757 | 0.0 | 0.05 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.42938 | 0.42938 | 0.42938 | 0.0 | 0.15 Other | | 0.01243 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8425.4105 -8425.4105 -8498.3192 -8498.3192 282.16453 282.16453 23696.092 23696.092 2427.2219 2427.2219 2000 -8425.8525 -8425.8525 -8500.5356 -8500.5356 289.03134 289.03134 23728.076 23728.076 -120.52894 -120.52894 Loop time of 278.749 on 1 procs for 1000 steps with 2000 atoms Performance: 0.310 ns/day, 77.430 hours/ns, 3.587 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.23 | 278.23 | 278.23 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14768 | 0.14768 | 0.14768 | 0.0 | 0.05 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.29767 | 0.29767 | 0.29767 | 0.0 | 0.11 Other | | 0.07212 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112166 ave 112166 max 112166 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224332 ave 224332 max 224332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224332 Ave neighs/atom = 112.166 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8425.8525 -8425.8525 -8500.5356 -8500.5356 289.03134 289.03134 23728.076 23728.076 -120.52894 -120.52894 3000 -8427.1775 -8427.1775 -8498.5606 -8498.5606 276.26 276.26 23743.382 23743.382 -1051.1978 -1051.1978 Loop time of 276.71 on 1 procs for 1000 steps with 2000 atoms Performance: 0.312 ns/day, 76.864 hours/ns, 3.614 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.26 | 276.26 | 276.26 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056591 | 0.056591 | 0.056591 | 0.0 | 0.02 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.35598 | 0.35598 | 0.35598 | 0.0 | 0.13 Other | | 0.04186 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112122 ave 112122 max 112122 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224244 ave 224244 max 224244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224244 Ave neighs/atom = 112.122 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8427.1775 -8427.1775 -8498.5606 -8498.5606 276.26 276.26 23743.382 23743.382 -1051.1978 -1051.1978 4000 -8424.5266 -8424.5266 -8502.2909 -8502.2909 300.95584 300.95584 23763.818 23763.818 -2761.0429 -2761.0429 Loop time of 260.191 on 1 procs for 1000 steps with 2000 atoms Performance: 0.332 ns/day, 72.275 hours/ns, 3.843 timesteps/s 26.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.67 | 259.67 | 259.67 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16665 | 0.16665 | 0.16665 | 0.0 | 0.06 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.34637 | 0.34637 | 0.34637 | 0.0 | 0.13 Other | | 0.01187 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112149 ave 112149 max 112149 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224298 ave 224298 max 224298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224298 Ave neighs/atom = 112.149 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8424.5266 -8424.5266 -8502.2909 -8502.2909 300.95584 300.95584 23763.818 23763.818 -2761.0429 -2761.0429 5000 -8427.4864 -8427.4864 -8501.279 -8501.279 285.58502 285.58502 23756.252 23756.252 -2259.4991 -2259.4991 Loop time of 250.835 on 1 procs for 1000 steps with 2000 atoms Performance: 0.344 ns/day, 69.676 hours/ns, 3.987 timesteps/s 27.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.37 | 250.37 | 250.37 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15683 | 0.15683 | 0.15683 | 0.0 | 0.06 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.29738 | 0.29738 | 0.29738 | 0.0 | 0.12 Other | | 0.01189 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112113 ave 112113 max 112113 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224226 ave 224226 max 224226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224226 Ave neighs/atom = 112.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.426183017129, Press = -146.95461361178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8427.4864 -8427.4864 -8501.279 -8501.279 285.58502 285.58502 23756.252 23756.252 -2259.4991 -2259.4991 6000 -8425.3913 -8425.3913 -8501.9007 -8501.9007 296.09904 296.09904 23742.056 23742.056 -1314.0888 -1314.0888 Loop time of 231.346 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.263 hours/ns, 4.323 timesteps/s 29.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.03 | 231.03 | 231.03 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076409 | 0.076409 | 0.076409 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20463 | 0.20463 | 0.20463 | 0.0 | 0.09 Other | | 0.03198 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112095 ave 112095 max 112095 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224190 ave 224190 max 224190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224190 Ave neighs/atom = 112.095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.843087994831, Press = -16.5209602981871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8425.3913 -8425.3913 -8501.9007 -8501.9007 296.09904 296.09904 23742.056 23742.056 -1314.0888 -1314.0888 7000 -8427.8706 -8427.8706 -8501.4459 -8501.4459 284.74384 284.74384 23718.894 23718.894 275.16589 275.16589 Loop time of 206.277 on 1 procs for 1000 steps with 2000 atoms Performance: 0.419 ns/day, 57.299 hours/ns, 4.848 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.85 | 205.85 | 205.85 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13689 | 0.13689 | 0.13689 | 0.0 | 0.07 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28025 | 0.28025 | 0.28025 | 0.0 | 0.14 Other | | 0.01191 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112112 ave 112112 max 112112 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224224 ave 224224 max 224224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224224 Ave neighs/atom = 112.112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.413695520162, Press = -12.5015382342862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8427.8706 -8427.8706 -8501.4459 -8501.4459 284.74384 284.74384 23718.894 23718.894 275.16589 275.16589 8000 -8424.9791 -8424.9791 -8501.5831 -8501.5831 296.46547 296.46547 23707.774 23707.774 1292.6253 1292.6253 Loop time of 190.137 on 1 procs for 1000 steps with 2000 atoms Performance: 0.454 ns/day, 52.816 hours/ns, 5.259 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.83 | 189.83 | 189.83 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086391 | 0.086391 | 0.086391 | 0.0 | 0.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21099 | 0.21099 | 0.21099 | 0.0 | 0.11 Other | | 0.01198 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112130 ave 112130 max 112130 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224260 ave 224260 max 224260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224260 Ave neighs/atom = 112.13 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.764492480328, Press = -11.4378774957517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8424.9791 -8424.9791 -8501.5831 -8501.5831 296.46547 296.46547 23707.774 23707.774 1292.6253 1292.6253 9000 -8428.5065 -8428.5065 -8504.6104 -8504.6104 294.53003 294.53003 23663.669 23663.669 3879.4422 3879.4422 Loop time of 176.481 on 1 procs for 1000 steps with 2000 atoms Performance: 0.490 ns/day, 49.022 hours/ns, 5.666 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.21 | 176.21 | 176.21 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046457 | 0.046457 | 0.046457 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19478 | 0.19478 | 0.19478 | 0.0 | 0.11 Other | | 0.03185 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112123 ave 112123 max 112123 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224246 ave 224246 max 224246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224246 Ave neighs/atom = 112.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.725705797047, Press = -4.6642742798113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8428.5065 -8428.5065 -8504.6104 -8504.6104 294.53003 294.53003 23663.669 23663.669 3879.4422 3879.4422 10000 -8423.7344 -8423.7344 -8500.1281 -8500.1281 295.65158 295.65158 23693.953 23693.953 2454.9119 2454.9119 Loop time of 171.288 on 1 procs for 1000 steps with 2000 atoms Performance: 0.504 ns/day, 47.580 hours/ns, 5.838 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.98 | 170.98 | 170.98 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086392 | 0.086392 | 0.086392 | 0.0 | 0.05 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20981 | 0.20981 | 0.20981 | 0.0 | 0.12 Other | | 0.01172 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112134 ave 112134 max 112134 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224268 ave 224268 max 224268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224268 Ave neighs/atom = 112.134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.727338844647, Press = 8.09381707954959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8423.7344 -8423.7344 -8500.1281 -8500.1281 295.65158 295.65158 23693.953 23693.953 2454.9119 2454.9119 11000 -8423.6652 -8423.6652 -8502.0887 -8502.0887 303.50709 303.50709 23712.324 23712.324 1002.8266 1002.8266 Loop time of 171.608 on 1 procs for 1000 steps with 2000 atoms Performance: 0.503 ns/day, 47.669 hours/ns, 5.827 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.34 | 171.34 | 171.34 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046326 | 0.046326 | 0.046326 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19084 | 0.19084 | 0.19084 | 0.0 | 0.11 Other | | 0.03177 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112148 ave 112148 max 112148 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224296 ave 224296 max 224296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224296 Ave neighs/atom = 112.148 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.87872006613, Press = 6.53541109114963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8423.6652 -8423.6652 -8502.0887 -8502.0887 303.50709 303.50709 23712.324 23712.324 1002.8266 1002.8266 12000 -8428.7868 -8428.7868 -8503.0381 -8503.0381 287.36017 287.36017 23725.479 23725.479 -413.74716 -413.74716 Loop time of 160.458 on 1 procs for 1000 steps with 2000 atoms Performance: 0.538 ns/day, 44.572 hours/ns, 6.232 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.22 | 160.22 | 160.22 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04694 | 0.04694 | 0.04694 | 0.0 | 0.03 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17645 | 0.17645 | 0.17645 | 0.0 | 0.11 Other | | 0.01164 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112127 ave 112127 max 112127 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224254 ave 224254 max 224254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224254 Ave neighs/atom = 112.127 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.734497737568, Press = 9.48874433711373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8428.7868 -8428.7868 -8503.0381 -8503.0381 287.36017 287.36017 23725.479 23725.479 -413.74716 -413.74716 13000 -8425.218 -8425.218 -8501.9674 -8501.9674 297.02806 297.02806 23733.742 23733.742 -567.88028 -567.88028 Loop time of 143.793 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.942 hours/ns, 6.954 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.59 | 143.59 | 143.59 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065943 | 0.065943 | 0.065943 | 0.0 | 0.05 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12979 | 0.12979 | 0.12979 | 0.0 | 0.09 Other | | 0.01164 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112124 ave 112124 max 112124 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224248 ave 224248 max 224248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224248 Ave neighs/atom = 112.124 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.764938238262, Press = 7.78063303045837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8425.218 -8425.218 -8501.9674 -8501.9674 297.02806 297.02806 23733.742 23733.742 -567.88028 -567.88028 14000 -8425.8939 -8425.8939 -8499.3538 -8499.3538 284.29755 284.29755 23753.751 23753.751 -1619.0923 -1619.0923 Loop time of 136.072 on 1 procs for 1000 steps with 2000 atoms Performance: 0.635 ns/day, 37.798 hours/ns, 7.349 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.9 | 135.9 | 135.9 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026138 | 0.026138 | 0.026138 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.10982 | 0.10982 | 0.10982 | 0.0 | 0.08 Other | | 0.03175 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112140 ave 112140 max 112140 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224280 ave 224280 max 224280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224280 Ave neighs/atom = 112.14 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.859896237123, Press = 5.84255140555435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8425.8939 -8425.8939 -8499.3538 -8499.3538 284.29755 284.29755 23753.751 23753.751 -1619.0923 -1619.0923 15000 -8426.7556 -8426.7556 -8500.7668 -8500.7668 286.43106 286.43106 23781.713 23781.713 -3844.5334 -3844.5334 Loop time of 128.123 on 1 procs for 1000 steps with 2000 atoms Performance: 0.674 ns/day, 35.590 hours/ns, 7.805 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.83 | 127.83 | 127.83 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06593 | 0.06593 | 0.06593 | 0.0 | 0.05 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21113 | 0.21113 | 0.21113 | 0.0 | 0.16 Other | | 0.01164 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112119 ave 112119 max 112119 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224238 ave 224238 max 224238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224238 Ave neighs/atom = 112.119 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.662070187883, Press = 1.30474219784585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8426.7556 -8426.7556 -8500.7668 -8500.7668 286.43106 286.43106 23781.713 23781.713 -3844.5334 -3844.5334 16000 -8425.54 -8425.54 -8501.0412 -8501.0412 292.19711 292.19711 23763.629 23763.629 -2608.0319 -2608.0319 Loop time of 125.46 on 1 procs for 1000 steps with 2000 atoms Performance: 0.689 ns/day, 34.850 hours/ns, 7.971 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.23 | 125.23 | 125.23 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045701 | 0.045701 | 0.045701 | 0.0 | 0.04 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14992 | 0.14992 | 0.14992 | 0.0 | 0.12 Other | | 0.03168 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112070 ave 112070 max 112070 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224140 ave 224140 max 224140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224140 Ave neighs/atom = 112.07 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.787125896599, Press = -2.99416918165963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8425.54 -8425.54 -8501.0412 -8501.0412 292.19711 292.19711 23763.629 23763.629 -2608.0319 -2608.0319 17000 -8424.9012 -8424.9012 -8502.7425 -8502.7425 301.25416 301.25416 23735.664 23735.664 -889.39307 -889.39307 Loop time of 132.854 on 1 procs for 1000 steps with 2000 atoms Performance: 0.650 ns/day, 36.904 hours/ns, 7.527 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.61 | 132.61 | 132.61 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025739 | 0.025739 | 0.025739 | 0.0 | 0.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.18932 | 0.18932 | 0.18932 | 0.0 | 0.14 Other | | 0.03163 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112110 ave 112110 max 112110 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224220 ave 224220 max 224220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224220 Ave neighs/atom = 112.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.824838436692, Press = -0.272670646391188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8424.9012 -8424.9012 -8502.7425 -8502.7425 301.25416 301.25416 23735.664 23735.664 -889.39307 -889.39307 18000 -8424.508 -8424.508 -8501.1527 -8501.1527 296.62272 296.62272 23725.167 23725.167 191.12267 191.12267 Loop time of 135.225 on 1 procs for 1000 steps with 2000 atoms Performance: 0.639 ns/day, 37.562 hours/ns, 7.395 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135 | 135 | 135 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02561 | 0.02561 | 0.02561 | 0.0 | 0.02 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1699 | 0.1699 | 0.1699 | 0.0 | 0.13 Other | | 0.03169 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112114 ave 112114 max 112114 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224228 ave 224228 max 224228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224228 Ave neighs/atom = 112.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.736730809313, Press = 0.788920607415943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8424.508 -8424.508 -8501.1527 -8501.1527 296.62272 296.62272 23725.167 23725.167 191.12267 191.12267 19000 -8429.0417 -8429.0417 -8503.3392 -8503.3392 287.53907 287.53907 23706.057 23706.057 875.6851 875.6851 Loop time of 134.652 on 1 procs for 1000 steps with 2000 atoms Performance: 0.642 ns/day, 37.403 hours/ns, 7.427 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.4 | 134.4 | 134.4 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045534 | 0.045534 | 0.045534 | 0.0 | 0.03 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14982 | 0.14982 | 0.14982 | 0.0 | 0.11 Other | | 0.05811 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112117 ave 112117 max 112117 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224234 ave 224234 max 224234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224234 Ave neighs/atom = 112.117 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.631341254986, Press = 1.9139308158196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8429.0417 -8429.0417 -8503.3392 -8503.3392 287.53907 287.53907 23706.057 23706.057 875.6851 875.6851 20000 -8425.9963 -8425.9963 -8502.0897 -8502.0897 294.48954 294.48954 23694.711 23694.711 2111.3058 2111.3058 Loop time of 121.314 on 1 procs for 1000 steps with 2000 atoms Performance: 0.712 ns/day, 33.698 hours/ns, 8.243 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.13 | 121.13 | 121.13 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045585 | 0.045585 | 0.045585 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12933 | 0.12933 | 0.12933 | 0.0 | 0.11 Other | | 0.0115 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112117 ave 112117 max 112117 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224234 ave 224234 max 224234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224234 Ave neighs/atom = 112.117 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.450335980821, Press = 4.95228359532714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8425.9963 -8425.9963 -8502.0897 -8502.0897 294.48954 294.48954 23694.711 23694.711 2111.3058 2111.3058 21000 -8425.4896 -8425.4896 -8502.194 -8502.194 296.8538 296.8538 23711.137 23711.137 1088.1395 1088.1395 Loop time of 123.476 on 1 procs for 1000 steps with 2000 atoms Performance: 0.700 ns/day, 34.299 hours/ns, 8.099 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.27 | 123.27 | 123.27 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06554 | 0.06554 | 0.06554 | 0.0 | 0.05 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12877 | 0.12877 | 0.12877 | 0.0 | 0.10 Other | | 0.01142 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112141 ave 112141 max 112141 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224282 ave 224282 max 224282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224282 Ave neighs/atom = 112.141 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.473491148156, Press = 6.80014923559236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8425.4896 -8425.4896 -8502.194 -8502.194 296.8538 296.8538 23711.137 23711.137 1088.1395 1088.1395 22000 -8426.2764 -8426.2764 -8504.1616 -8504.1616 301.4238 301.4238 23738.639 23738.639 -1237.6874 -1237.6874 Loop time of 128.856 on 1 procs for 1000 steps with 2000 atoms Performance: 0.671 ns/day, 35.793 hours/ns, 7.761 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.57 | 128.57 | 128.57 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085528 | 0.085528 | 0.085528 | 0.0 | 0.07 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19038 | 0.19038 | 0.19038 | 0.0 | 0.15 Other | | 0.01147 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112099 ave 112099 max 112099 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224198 ave 224198 max 224198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224198 Ave neighs/atom = 112.099 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.531299321459, Press = 4.80604177586507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8426.2764 -8426.2764 -8504.1616 -8504.1616 301.4238 301.4238 23738.639 23738.639 -1237.6874 -1237.6874 23000 -8424.3765 -8424.3765 -8499.0394 -8499.0394 288.95315 288.95315 23751.356 23751.356 -1338.3458 -1338.3458 Loop time of 117.617 on 1 procs for 1000 steps with 2000 atoms Performance: 0.735 ns/day, 32.671 hours/ns, 8.502 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.31 | 117.31 | 117.31 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1056 | 0.1056 | 0.1056 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18963 | 0.18963 | 0.18963 | 0.0 | 0.16 Other | | 0.01149 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112107 ave 112107 max 112107 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224214 ave 224214 max 224214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224214 Ave neighs/atom = 112.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.562065129651, Press = 2.35441052549227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8424.3765 -8424.3765 -8499.0394 -8499.0394 288.95315 288.95315 23751.356 23751.356 -1338.3458 -1338.3458 24000 -8427.2083 -8427.2083 -8501.7621 -8501.7621 288.53087 288.53087 23742.963 23742.963 -1322.5108 -1322.5108 Loop time of 116.99 on 1 procs for 1000 steps with 2000 atoms Performance: 0.739 ns/day, 32.497 hours/ns, 8.548 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.78 | 116.78 | 116.78 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045188 | 0.045188 | 0.045188 | 0.0 | 0.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14891 | 0.14891 | 0.14891 | 0.0 | 0.13 Other | | 0.01139 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112114 ave 112114 max 112114 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224228 ave 224228 max 224228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224228 Ave neighs/atom = 112.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.533291729167, Press = 1.19024442774487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8427.2083 -8427.2083 -8501.7621 -8501.7621 288.53087 288.53087 23742.963 23742.963 -1322.5108 -1322.5108 25000 -8422.6523 -8422.6523 -8499.9211 -8499.9211 299.03821 299.03821 23743.245 23743.245 -862.55547 -862.55547 Loop time of 106.33 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.536 hours/ns, 9.405 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.18 | 106.18 | 106.18 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025361 | 0.025361 | 0.025361 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1108 | 0.1108 | 0.1108 | 0.0 | 0.10 Other | | 0.01144 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112112 ave 112112 max 112112 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224224 ave 224224 max 224224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224224 Ave neighs/atom = 112.112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.483663856014, Press = 1.04795494864605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8422.6523 -8422.6523 -8499.9211 -8499.9211 299.03821 299.03821 23743.245 23743.245 -862.55547 -862.55547 26000 -8426.8342 -8426.8342 -8503.8482 -8503.8482 298.05231 298.05231 23721.959 23721.959 40.981296 40.981296 Loop time of 106.775 on 1 procs for 1000 steps with 2000 atoms Performance: 0.809 ns/day, 29.660 hours/ns, 9.366 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.5 | 106.5 | 106.5 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045478 | 0.045478 | 0.045478 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19915 | 0.19915 | 0.19915 | 0.0 | 0.19 Other | | 0.03145 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112119 ave 112119 max 112119 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224238 ave 224238 max 224238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224238 Ave neighs/atom = 112.119 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.59927927983, Press = 0.973787536645451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8426.8342 -8426.8342 -8503.8482 -8503.8482 298.05231 298.05231 23721.959 23721.959 40.981296 40.981296 27000 -8425.1955 -8425.1955 -8502.0765 -8502.0765 297.53725 297.53725 23721.646 23721.646 366.55083 366.55083 Loop time of 142.748 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.652 hours/ns, 7.005 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.38 | 142.38 | 142.38 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06524 | 0.06524 | 0.06524 | 0.0 | 0.05 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.25383 | 0.25383 | 0.25383 | 0.0 | 0.18 Other | | 0.05141 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112105 ave 112105 max 112105 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224210 ave 224210 max 224210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224210 Ave neighs/atom = 112.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.605148233122, Press = 2.02596130108241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8425.1955 -8425.1955 -8502.0765 -8502.0765 297.53725 297.53725 23721.646 23721.646 366.55083 366.55083 28000 -8428.6195 -8428.6195 -8504.0464 -8504.0464 291.90984 291.90984 23720.662 23720.662 -108.83764 -108.83764 Loop time of 155.127 on 1 procs for 1000 steps with 2000 atoms Performance: 0.557 ns/day, 43.091 hours/ns, 6.446 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.78 | 154.78 | 154.78 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025308 | 0.025308 | 0.025308 | 0.0 | 0.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.28646 | 0.28646 | 0.28646 | 0.0 | 0.18 Other | | 0.03146 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112114 ave 112114 max 112114 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224228 ave 224228 max 224228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224228 Ave neighs/atom = 112.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.59000048662, Press = 1.91205536929724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8428.6195 -8428.6195 -8504.0464 -8504.0464 291.90984 291.90984 23720.662 23720.662 -108.83764 -108.83764 29000 -8423.2861 -8423.2861 -8499.9077 -8499.9077 296.53339 296.53339 23750.235 23750.235 -1224.0898 -1224.0898 Loop time of 150.394 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.776 hours/ns, 6.649 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.05 | 150.05 | 150.05 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085218 | 0.085218 | 0.085218 | 0.0 | 0.06 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22681 | 0.22681 | 0.22681 | 0.0 | 0.15 Other | | 0.03156 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112104 ave 112104 max 112104 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224208 ave 224208 max 224208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224208 Ave neighs/atom = 112.104 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.605956307683, Press = 1.59835040948812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8423.2861 -8423.2861 -8499.9077 -8499.9077 296.53339 296.53339 23750.235 23750.235 -1224.0898 -1224.0898 30000 -8425.0007 -8425.0007 -8501.2243 -8501.2243 294.99355 294.99355 23763.467 23763.467 -2529.7589 -2529.7589 Loop time of 129.782 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.051 hours/ns, 7.705 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.48 | 129.48 | 129.48 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064996 | 0.064996 | 0.064996 | 0.0 | 0.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22309 | 0.22309 | 0.22309 | 0.0 | 0.17 Other | | 0.01141 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112100 ave 112100 max 112100 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224200 ave 224200 max 224200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224200 Ave neighs/atom = 112.1 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.66254625086, Press = 0.0868114977968259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8425.0007 -8425.0007 -8501.2243 -8501.2243 294.99355 294.99355 23763.467 23763.467 -2529.7589 -2529.7589 31000 -8422.4551 -8422.4551 -8499.5987 -8499.5987 298.55349 298.55349 23772.416 23772.416 -2945.3733 -2945.3733 Loop time of 134.624 on 1 procs for 1000 steps with 2000 atoms Performance: 0.642 ns/day, 37.396 hours/ns, 7.428 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.35 | 134.35 | 134.35 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0751 | 0.0751 | 0.0751 | 0.0 | 0.06 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18895 | 0.18895 | 0.18895 | 0.0 | 0.14 Other | | 0.01131 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112106 ave 112106 max 112106 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224212 ave 224212 max 224212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224212 Ave neighs/atom = 112.106 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.668376297188, Press = -2.06972874192797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8422.4551 -8422.4551 -8499.5987 -8499.5987 298.55349 298.55349 23772.416 23772.416 -2945.3733 -2945.3733 32000 -8425.9114 -8425.9114 -8499.4057 -8499.4057 284.43059 284.43059 23738.661 23738.661 -626.37861 -626.37861 Loop time of 159.271 on 1 procs for 1000 steps with 2000 atoms Performance: 0.542 ns/day, 44.242 hours/ns, 6.279 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.94 | 158.94 | 158.94 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10106 | 0.10106 | 0.10106 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21949 | 0.21949 | 0.21949 | 0.0 | 0.14 Other | | 0.01156 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112126 ave 112126 max 112126 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224252 ave 224252 max 224252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224252 Ave neighs/atom = 112.126 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.79942357326, Press = -1.09274749357418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8425.9114 -8425.9114 -8499.4057 -8499.4057 284.43059 284.43059 23738.661 23738.661 -626.37861 -626.37861 33000 -8422.4382 -8422.4382 -8500.0003 -8500.0003 300.17335 300.17335 23730.378 23730.378 127.45052 127.45052 Loop time of 139.748 on 1 procs for 1000 steps with 2000 atoms Performance: 0.618 ns/day, 38.819 hours/ns, 7.156 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.56 | 139.56 | 139.56 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025141 | 0.025141 | 0.025141 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14754 | 0.14754 | 0.14754 | 0.0 | 0.11 Other | | 0.01374 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112109 ave 112109 max 112109 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224218 ave 224218 max 224218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224218 Ave neighs/atom = 112.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.841301582256, Press = 0.271768942134223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8422.4382 -8422.4382 -8500.0003 -8500.0003 300.17335 300.17335 23730.378 23730.378 127.45052 127.45052 34000 -8425.867 -8425.867 -8503.6404 -8503.6404 300.99127 300.99127 23711.98 23711.98 700.1103 700.1103 Loop time of 136.974 on 1 procs for 1000 steps with 2000 atoms Performance: 0.631 ns/day, 38.048 hours/ns, 7.301 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.69 | 136.69 | 136.69 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025173 | 0.025173 | 0.025173 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24871 | 0.24871 | 0.24871 | 0.0 | 0.18 Other | | 0.01131 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112125 ave 112125 max 112125 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224250 ave 224250 max 224250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224250 Ave neighs/atom = 112.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.925173807596, Press = 0.751273081507874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8425.867 -8425.867 -8503.6404 -8503.6404 300.99127 300.99127 23711.98 23711.98 700.1103 700.1103 35000 -8424.5206 -8424.5206 -8500.743 -8500.743 294.98871 294.98871 23716.713 23716.713 912.58303 912.58303 Loop time of 130.232 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.176 hours/ns, 7.679 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.93 | 129.93 | 129.93 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065512 | 0.065512 | 0.065512 | 0.0 | 0.05 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20846 | 0.20846 | 0.20846 | 0.0 | 0.16 Other | | 0.03141 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112107 ave 112107 max 112107 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224214 ave 224214 max 224214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224214 Ave neighs/atom = 112.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.92380260449, Press = 1.37010001818475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8424.5206 -8424.5206 -8500.743 -8500.743 294.98871 294.98871 23716.713 23716.713 912.58303 912.58303 36000 -8426.1465 -8426.1465 -8502.2309 -8502.2309 294.45475 294.45475 23713.995 23713.995 744.37319 744.37319 Loop time of 112.629 on 1 procs for 1000 steps with 2000 atoms Performance: 0.767 ns/day, 31.286 hours/ns, 8.879 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.46 | 112.46 | 112.46 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024933 | 0.024933 | 0.024933 | 0.0 | 0.02 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.12911 | 0.12911 | 0.12911 | 0.0 | 0.11 Other | | 0.01128 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112107 ave 112107 max 112107 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224214 ave 224214 max 224214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224214 Ave neighs/atom = 112.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.020865449151, Press = 2.72719063719364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8426.1465 -8426.1465 -8502.2309 -8502.2309 294.45475 294.45475 23713.995 23713.995 744.37319 744.37319 37000 -8424.2118 -8424.2118 -8501.1515 -8501.1515 297.76462 297.76462 23744.68 23744.68 -1112.5567 -1112.5567 Loop time of 104.136 on 1 procs for 1000 steps with 2000 atoms Performance: 0.830 ns/day, 28.927 hours/ns, 9.603 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.9 | 103.9 | 103.9 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044996 | 0.044996 | 0.044996 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17896 | 0.17896 | 0.17896 | 0.0 | 0.17 Other | | 0.01121 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112115 ave 112115 max 112115 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224230 ave 224230 max 224230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224230 Ave neighs/atom = 112.115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.035385709444, Press = 2.6844935908449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8424.2118 -8424.2118 -8501.1515 -8501.1515 297.76462 297.76462 23744.68 23744.68 -1112.5567 -1112.5567 38000 -8426.9294 -8426.9294 -8502.2444 -8502.2444 291.47687 291.47687 23755.245 23755.245 -2254.6802 -2254.6802 Loop time of 102.119 on 1 procs for 1000 steps with 2000 atoms Performance: 0.846 ns/day, 28.366 hours/ns, 9.793 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.93 | 101.93 | 101.93 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025007 | 0.025007 | 0.025007 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14935 | 0.14935 | 0.14935 | 0.0 | 0.15 Other | | 0.01138 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112102 ave 112102 max 112102 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224204 ave 224204 max 224204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224204 Ave neighs/atom = 112.102 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.03643846397, Press = 1.7460410554992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8426.9294 -8426.9294 -8502.2444 -8502.2444 291.47687 291.47687 23755.245 23755.245 -2254.6802 -2254.6802 39000 -8425.0155 -8425.0155 -8500.7138 -8500.7138 292.95998 292.95998 23756.454 23756.454 -1989.8153 -1989.8153 Loop time of 99.4495 on 1 procs for 1000 steps with 2000 atoms Performance: 0.869 ns/day, 27.625 hours/ns, 10.055 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.304 | 99.304 | 99.304 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045464 | 0.045464 | 0.045464 | 0.0 | 0.05 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.089104 | 0.089104 | 0.089104 | 0.0 | 0.09 Other | | 0.01127 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112109 ave 112109 max 112109 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224218 ave 224218 max 224218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224218 Ave neighs/atom = 112.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127637021509, Press = 0.314190730601326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8425.0155 -8425.0155 -8500.7138 -8500.7138 292.95998 292.95998 23756.454 23756.454 -1989.8153 -1989.8153 40000 -8428.1502 -8428.1502 -8502.5501 -8502.5501 287.93523 287.93523 23733.419 23733.419 -909.7273 -909.7273 Loop time of 100.857 on 1 procs for 1000 steps with 2000 atoms Performance: 0.857 ns/day, 28.016 hours/ns, 9.915 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.65 | 100.65 | 100.65 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044869 | 0.044869 | 0.044869 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10925 | 0.10925 | 0.10925 | 0.0 | 0.11 Other | | 0.05132 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112112 ave 112112 max 112112 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224224 ave 224224 max 224224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224224 Ave neighs/atom = 112.112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 23725.728053954 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0