# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.266347639262676*${_u_distance} variable latticeconst_converted equal 5.266347639262676*1 lattice fcc ${latticeconst_converted} lattice fcc 5.26634763926268 Lattice spacing in x,y,z = 5.26635 5.26635 5.26635 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.6635 52.6635 52.6635) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000353813 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Ar__MO_720819638419_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ar mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 146059.083903987 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 146059.083903987/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 146059.083903987/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 146059.083903987/(1*1*${_u_distance}) variable V0_metal equal 146059.083903987/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 146059.083903987*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 146059.083903987 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 11.23 ghost atom cutoff = 11.23 binsize = 5.615, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.23 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -159.0195 -159.0195 -320.89028 -320.89028 313.15 313.15 146059.08 146059.08 1183.747 1183.747 1000 -15.72325 -15.72325 -167.12628 -167.12628 292.89943 292.89943 205460.61 205460.61 2074.2012 2074.2012 Loop time of 29.1269 on 1 procs for 1000 steps with 4000 atoms Performance: 2.966 ns/day, 8.091 hours/ns, 34.332 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.898 | 27.898 | 27.898 | 0.0 | 95.78 Neigh | 0.72417 | 0.72417 | 0.72417 | 0.0 | 2.49 Comm | 0.15061 | 0.15061 | 0.15061 | 0.0 | 0.52 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.2948 | 0.2948 | 0.2948 | 0.0 | 1.01 Other | | 0.05918 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6477 ave 6477 max 6477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464122 ave 464122 max 464122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464122 Ave neighs/atom = 116.031 Neighbor list builds = 16 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.246 | 6.246 | 6.246 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15.72325 -15.72325 -167.12628 -167.12628 292.89943 292.89943 205460.61 205460.61 2074.2012 2074.2012 2000 36.538872 36.538872 -126.54943 -126.54943 315.50538 315.50538 273449.23 273449.23 977.09624 977.09624 Loop time of 21.9294 on 1 procs for 1000 steps with 4000 atoms Performance: 3.940 ns/day, 6.092 hours/ns, 45.601 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.607 | 20.607 | 20.607 | 0.0 | 93.97 Neigh | 0.7047 | 0.7047 | 0.7047 | 0.0 | 3.21 Comm | 0.043293 | 0.043293 | 0.043293 | 0.0 | 0.20 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.49512 | 0.49512 | 0.49512 | 0.0 | 2.26 Other | | 0.0795 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344632 ave 344632 max 344632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344632 Ave neighs/atom = 86.158 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.249 | 6.249 | 6.249 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 36.538872 36.538872 -126.54943 -126.54943 315.50538 315.50538 273449.23 273449.23 977.09624 977.09624 3000 60.117711 60.117711 -102.51812 -102.51812 314.63004 314.63004 340911.83 340911.83 602.1019 602.1019 Loop time of 16.2008 on 1 procs for 1000 steps with 4000 atoms Performance: 5.333 ns/day, 4.500 hours/ns, 61.725 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.073 | 15.073 | 15.073 | 0.0 | 93.04 Neigh | 0.50864 | 0.50864 | 0.50864 | 0.0 | 3.14 Comm | 0.039096 | 0.039096 | 0.039096 | 0.0 | 0.24 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.54079 | 0.54079 | 0.54079 | 0.0 | 3.34 Other | | 0.03898 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5324 ave 5324 max 5324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276238 ave 276238 max 276238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276238 Ave neighs/atom = 69.0595 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.253 | 6.253 | 6.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 60.117711 60.117711 -102.51812 -102.51812 314.63004 314.63004 340911.83 340911.83 602.1019 602.1019 4000 77.083941 77.083941 -83.839954 -83.839954 311.31819 311.31819 413158.74 413158.74 465.66538 465.66538 Loop time of 14.5823 on 1 procs for 1000 steps with 4000 atoms Performance: 5.925 ns/day, 4.051 hours/ns, 68.576 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.494 | 13.494 | 13.494 | 0.0 | 92.54 Neigh | 0.38637 | 0.38637 | 0.38637 | 0.0 | 2.65 Comm | 0.1172 | 0.1172 | 0.1172 | 0.0 | 0.80 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.54631 | 0.54631 | 0.54631 | 0.0 | 3.75 Other | | 0.038 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230384 ave 230384 max 230384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230384 Ave neighs/atom = 57.596 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.257 | 6.257 | 6.257 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 77.083941 77.083941 -83.839954 -83.839954 311.31819 311.31819 413158.74 413158.74 465.66538 465.66538 5000 93.325137 93.325137 -70.044511 -70.044511 316.04966 316.04966 497675.74 497675.74 360.44051 360.44051 Loop time of 12.4905 on 1 procs for 1000 steps with 4000 atoms Performance: 6.917 ns/day, 3.470 hours/ns, 80.061 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.506 | 11.506 | 11.506 | 0.0 | 92.12 Neigh | 0.43518 | 0.43518 | 0.43518 | 0.0 | 3.48 Comm | 0.093816 | 0.093816 | 0.093816 | 0.0 | 0.75 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36805 | 0.36805 | 0.36805 | 0.0 | 2.95 Other | | 0.08745 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4571 ave 4571 max 4571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191456 ave 191456 max 191456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191456 Ave neighs/atom = 47.864 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 316.441834852756, Press = 362.545342426003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.261 | 6.261 | 6.261 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 93.325137 93.325137 -70.044511 -70.044511 316.04966 316.04966 497675.74 497675.74 360.44051 360.44051 6000 105.05747 105.05747 -58.323527 -58.323527 316.07161 316.07161 593809.4 593809.4 302.10419 302.10419 Loop time of 11.4437 on 1 procs for 1000 steps with 4000 atoms Performance: 7.550 ns/day, 3.179 hours/ns, 87.385 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.547 | 10.547 | 10.547 | 0.0 | 92.16 Neigh | 0.43133 | 0.43133 | 0.43133 | 0.0 | 3.77 Comm | 0.10211 | 0.10211 | 0.10211 | 0.0 | 0.89 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.32658 | 0.32658 | 0.32658 | 0.0 | 2.85 Other | | 0.03696 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4230 ave 4230 max 4230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 160102 ave 160102 max 160102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160102 Ave neighs/atom = 40.0255 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.280944568246, Press = 328.233624518732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.261 | 6.261 | 6.261 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 105.05747 105.05747 -58.323527 -58.323527 316.07161 316.07161 593809.4 593809.4 302.10419 302.10419 7000 110.93731 110.93731 -49.791754 -49.791754 310.94127 310.94127 707640.91 707640.91 250.97784 250.97784 Loop time of 8.87698 on 1 procs for 1000 steps with 4000 atoms Performance: 9.733 ns/day, 2.466 hours/ns, 112.651 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7954 | 7.7954 | 7.7954 | 0.0 | 87.82 Neigh | 0.35264 | 0.35264 | 0.35264 | 0.0 | 3.97 Comm | 0.13051 | 0.13051 | 0.13051 | 0.0 | 1.47 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46145 | 0.46145 | 0.46145 | 0.0 | 5.20 Other | | 0.137 | | | 1.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3970 ave 3970 max 3970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135248 ave 135248 max 135248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135248 Ave neighs/atom = 33.812 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.256268323145, Press = 301.278345399533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.266 | 6.266 | 6.266 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 110.93731 110.93731 -49.791754 -49.791754 310.94127 310.94127 707640.91 707640.91 250.97784 250.97784 8000 118.34705 118.34705 -42.035137 -42.035137 310.27021 310.27021 840044.03 840044.03 193.73263 193.73263 Loop time of 8.5274 on 1 procs for 1000 steps with 4000 atoms Performance: 10.132 ns/day, 2.369 hours/ns, 117.269 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5143 | 7.5143 | 7.5143 | 0.0 | 88.12 Neigh | 0.35297 | 0.35297 | 0.35297 | 0.0 | 4.14 Comm | 0.10825 | 0.10825 | 0.10825 | 0.0 | 1.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49554 | 0.49554 | 0.49554 | 0.0 | 5.81 Other | | 0.05626 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113622 ave 113622 max 113622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113622 Ave neighs/atom = 28.4055 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.193801161116, Press = 275.872825856151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.271 | 6.271 | 6.271 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 118.34705 118.34705 -42.035137 -42.035137 310.27021 310.27021 840044.03 840044.03 193.73263 193.73263 9000 125.10702 125.10702 -35.459082 -35.459082 310.62602 310.62602 994995.28 994995.28 172.93522 172.93522 Loop time of 7.59895 on 1 procs for 1000 steps with 4000 atoms Performance: 11.370 ns/day, 2.111 hours/ns, 131.597 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3659 | 6.3659 | 6.3659 | 0.0 | 83.77 Neigh | 0.31088 | 0.31088 | 0.31088 | 0.0 | 4.09 Comm | 0.087287 | 0.087287 | 0.087287 | 0.0 | 1.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.69824 | 0.69824 | 0.69824 | 0.0 | 9.19 Other | | 0.1366 | | | 1.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3490 ave 3490 max 3490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95264 ave 95264 max 95264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95264 Ave neighs/atom = 23.816 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.166366544131, Press = 253.73778397075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 125.10702 125.10702 -35.459082 -35.459082 310.62602 310.62602 994995.28 994995.28 172.93522 172.93522 10000 133.19713 133.19713 -29.877014 -29.877014 315.47799 315.47799 1176864.7 1176864.7 146.11826 146.11826 Loop time of 5.53068 on 1 procs for 1000 steps with 4000 atoms Performance: 15.622 ns/day, 1.536 hours/ns, 180.810 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7131 | 4.7131 | 4.7131 | 0.0 | 85.22 Neigh | 0.25769 | 0.25769 | 0.25769 | 0.0 | 4.66 Comm | 0.055387 | 0.055387 | 0.055387 | 0.0 | 1.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42476 | 0.42476 | 0.42476 | 0.0 | 7.68 Other | | 0.07969 | | | 1.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80756 ave 80756 max 80756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80756 Ave neighs/atom = 20.189 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.159998268549, Press = 234.45908932174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.283 | 6.283 | 6.283 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 133.19713 133.19713 -29.877014 -29.877014 315.47799 315.47799 1176864.7 1176864.7 146.11826 146.11826 11000 133.49477 133.49477 -26.358573 -26.358573 309.24713 309.24713 1392572.1 1392572.1 117.81594 117.81594 Loop time of 5.5481 on 1 procs for 1000 steps with 4000 atoms Performance: 15.573 ns/day, 1.541 hours/ns, 180.242 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6205 | 4.6205 | 4.6205 | 0.0 | 83.28 Neigh | 0.33257 | 0.33257 | 0.33257 | 0.0 | 5.99 Comm | 0.084146 | 0.084146 | 0.084146 | 0.0 | 1.52 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45521 | 0.45521 | 0.45521 | 0.0 | 8.20 Other | | 0.05568 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3067 ave 3067 max 3067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68356 ave 68356 max 68356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68356 Ave neighs/atom = 17.089 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.191710144925, Press = 217.768226965268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.29 | 6.29 | 6.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 133.49477 133.49477 -26.358573 -26.358573 309.24713 309.24713 1392572.1 1392572.1 117.81594 117.81594 12000 138.52048 138.52048 -21.334999 -21.334999 309.25126 309.25126 1642604.2 1642604.2 102.87031 102.87031 Loop time of 4.80311 on 1 procs for 1000 steps with 4000 atoms Performance: 17.988 ns/day, 1.334 hours/ns, 208.198 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0684 | 4.0684 | 4.0684 | 0.0 | 84.70 Neigh | 0.18275 | 0.18275 | 0.18275 | 0.0 | 3.80 Comm | 0.062355 | 0.062355 | 0.062355 | 0.0 | 1.30 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.47423 | 0.47423 | 0.47423 | 0.0 | 9.87 Other | | 0.01535 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2855 ave 2855 max 2855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58512 ave 58512 max 58512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58512 Ave neighs/atom = 14.628 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.085365983324, Press = 202.621148716426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.305 | 6.305 | 6.305 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 138.52048 138.52048 -21.334999 -21.334999 309.25126 309.25126 1642604.2 1642604.2 102.87031 102.87031 13000 142.50513 142.50513 -18.606809 -18.606809 311.68197 311.68197 1937269.6 1937269.6 82.757623 82.757623 Loop time of 4.64821 on 1 procs for 1000 steps with 4000 atoms Performance: 18.588 ns/day, 1.291 hours/ns, 215.137 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7463 | 3.7463 | 3.7463 | 0.0 | 80.60 Neigh | 0.2383 | 0.2383 | 0.2383 | 0.0 | 5.13 Comm | 0.041682 | 0.041682 | 0.041682 | 0.0 | 0.90 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.56647 | 0.56647 | 0.56647 | 0.0 | 12.19 Other | | 0.05541 | | | 1.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2716 ave 2716 max 2716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49256 ave 49256 max 49256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49256 Ave neighs/atom = 12.314 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.043871808664, Press = 189.146303854903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.314 | 6.314 | 6.314 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 142.50513 142.50513 -18.606809 -18.606809 311.68197 311.68197 1937269.6 1937269.6 82.757623 82.757623 14000 146.07541 146.07541 -15.532787 -15.532787 312.64202 312.64202 2283592.8 2283592.8 73.31538 73.31538 Loop time of 4.106 on 1 procs for 1000 steps with 4000 atoms Performance: 21.042 ns/day, 1.141 hours/ns, 243.546 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3885 | 3.3885 | 3.3885 | 0.0 | 82.53 Neigh | 0.1762 | 0.1762 | 0.1762 | 0.0 | 4.29 Comm | 0.040696 | 0.040696 | 0.040696 | 0.0 | 0.99 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4656 | 0.4656 | 0.4656 | 0.0 | 11.34 Other | | 0.03494 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2505 ave 2505 max 2505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42158 ave 42158 max 42158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42158 Ave neighs/atom = 10.5395 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.909322948197, Press = 177.091975762084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.323 | 6.323 | 6.323 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 146.07541 146.07541 -15.532787 -15.532787 312.64202 312.64202 2283592.8 2283592.8 73.31538 73.31538 15000 147.36997 147.36997 -13.143542 -13.143542 310.52427 310.52427 2691250.7 2691250.7 60.97604 60.97604 Loop time of 3.85296 on 1 procs for 1000 steps with 4000 atoms Performance: 22.424 ns/day, 1.070 hours/ns, 259.541 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1588 | 3.1588 | 3.1588 | 0.0 | 81.98 Neigh | 0.14241 | 0.14241 | 0.14241 | 0.0 | 3.70 Comm | 0.079947 | 0.079947 | 0.079947 | 0.0 | 2.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43668 | 0.43668 | 0.43668 | 0.0 | 11.33 Other | | 0.0351 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2368 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 8.9585 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.779840214339, Press = 166.262703669284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.333 | 6.333 | 6.333 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 147.36997 147.36997 -13.143542 -13.143542 310.52427 310.52427 2691250.7 2691250.7 60.97604 60.97604 16000 149.73375 149.73375 -11.160035 -11.160035 311.25993 311.25993 3170500.1 3170500.1 53.10923 53.10923 Loop time of 3.01524 on 1 procs for 1000 steps with 4000 atoms Performance: 28.654 ns/day, 0.838 hours/ns, 331.649 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3385 | 2.3385 | 2.3385 | 0.0 | 77.56 Neigh | 0.14914 | 0.14914 | 0.14914 | 0.0 | 4.95 Comm | 0.038838 | 0.038838 | 0.038838 | 0.0 | 1.29 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.43401 | 0.43401 | 0.43401 | 0.0 | 14.39 Other | | 0.05467 | | | 1.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2224 ave 2224 max 2224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30500 ave 30500 max 30500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30500 Ave neighs/atom = 7.625 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.797143832482, Press = 156.471609729849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 149.73375 149.73375 -11.160035 -11.160035 311.25993 311.25993 3170500.1 3170500.1 53.10923 53.10923 17000 152.67279 152.67279 -9.3939765 -9.3939765 313.52915 313.52915 3739278.7 3739278.7 46.430328 46.430328 Loop time of 2.58518 on 1 procs for 1000 steps with 4000 atoms Performance: 33.421 ns/day, 0.718 hours/ns, 386.821 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9646 | 1.9646 | 1.9646 | 0.0 | 76.00 Neigh | 0.071695 | 0.071695 | 0.071695 | 0.0 | 2.77 Comm | 0.077605 | 0.077605 | 0.077605 | 0.0 | 3.00 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.39874 | 0.39874 | 0.39874 | 0.0 | 15.42 Other | | 0.07249 | | | 2.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2110 ave 2110 max 2110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25772 ave 25772 max 25772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25772 Ave neighs/atom = 6.443 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.819306787206, Press = 147.648769378801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.367 | 6.367 | 6.367 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 152.67279 152.67279 -9.3939765 -9.3939765 313.52915 313.52915 3739278.7 3739278.7 46.430328 46.430328 18000 154.51411 154.51411 -8.4593656 -8.4593656 315.28325 315.28325 4405232.5 4405232.5 38.820944 38.820944 Loop time of 2.44251 on 1 procs for 1000 steps with 4000 atoms Performance: 35.373 ns/day, 0.678 hours/ns, 409.414 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9126 | 1.9126 | 1.9126 | 0.0 | 78.31 Neigh | 0.15064 | 0.15064 | 0.15064 | 0.0 | 6.17 Comm | 0.017217 | 0.017217 | 0.017217 | 0.0 | 0.70 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34748 | 0.34748 | 0.34748 | 0.0 | 14.23 Other | | 0.01451 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1936 ave 1936 max 1936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21604 ave 21604 max 21604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21604 Ave neighs/atom = 5.401 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.85182346471, Press = 139.574243190537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.424 | 6.424 | 6.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 154.51411 154.51411 -8.4593656 -8.4593656 315.28325 315.28325 4405232.5 4405232.5 38.820944 38.820944 19000 156.28826 156.28826 -6.8453856 -6.8453856 315.5931 315.5931 5190056 5190056 32.752455 32.752455 Loop time of 1.97851 on 1 procs for 1000 steps with 4000 atoms Performance: 43.669 ns/day, 0.550 hours/ns, 505.432 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5046 | 1.5046 | 1.5046 | 0.0 | 76.05 Neigh | 0.070801 | 0.070801 | 0.070801 | 0.0 | 3.58 Comm | 0.056109 | 0.056109 | 0.056109 | 0.0 | 2.84 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33316 | 0.33316 | 0.33316 | 0.0 | 16.84 Other | | 0.01377 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1817 ave 1817 max 1817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18388 ave 18388 max 18388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18388 Ave neighs/atom = 4.597 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.873089269189, Press = 132.214313630401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.424 | 6.424 | 6.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 156.28826 156.28826 -6.8453856 -6.8453856 315.5931 315.5931 5190056 5190056 32.752455 32.752455 20000 156.01648 156.01648 -6.0232719 -6.0232719 313.47689 313.47689 6111297.7 6111297.7 27.961229 27.961229 Loop time of 2.08733 on 1 procs for 1000 steps with 4000 atoms Performance: 41.393 ns/day, 0.580 hours/ns, 479.080 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4424 | 1.4424 | 1.4424 | 0.0 | 69.10 Neigh | 0.086012 | 0.086012 | 0.086012 | 0.0 | 4.12 Comm | 0.035212 | 0.035212 | 0.035212 | 0.0 | 1.69 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.41032 | 0.41032 | 0.41032 | 0.0 | 19.66 Other | | 0.1134 | | | 5.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1716 ave 1716 max 1716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 3.8985 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.907640811397, Press = 125.468930271291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.44 | 6.44 | 6.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 156.01648 156.01648 -6.0232719 -6.0232719 313.47689 313.47689 6111297.7 6111297.7 27.961229 27.961229 21000 155.24305 155.24305 -5.1720656 -5.1720656 310.33393 310.33393 7195895.1 7195895.1 23.702614 23.702614 Loop time of 1.93089 on 1 procs for 1000 steps with 4000 atoms Performance: 44.746 ns/day, 0.536 hours/ns, 517.896 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3703 | 1.3703 | 1.3703 | 0.0 | 70.97 Neigh | 0.094921 | 0.094921 | 0.094921 | 0.0 | 4.92 Comm | 0.030159 | 0.030159 | 0.030159 | 0.0 | 1.56 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40212 | 0.40212 | 0.40212 | 0.0 | 20.83 Other | | 0.03338 | | | 1.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1584 ave 1584 max 1584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13304 ave 13304 max 13304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13304 Ave neighs/atom = 3.326 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.930679854898, Press = 119.284837795499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.474 | 6.474 | 6.474 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 155.24305 155.24305 -5.1720656 -5.1720656 310.33393 310.33393 7195895.1 7195895.1 23.702614 23.702614 22000 157.35217 157.35217 -4.4849406 -4.4849406 313.08487 313.08487 8464623.6 8464623.6 20.162193 20.162193 Loop time of 1.62841 on 1 procs for 1000 steps with 4000 atoms Performance: 53.058 ns/day, 0.452 hours/ns, 614.097 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0683 | 1.0683 | 1.0683 | 0.0 | 65.60 Neigh | 0.14314 | 0.14314 | 0.14314 | 0.0 | 8.79 Comm | 0.013365 | 0.013365 | 0.013365 | 0.0 | 0.82 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.35407 | 0.35407 | 0.35407 | 0.0 | 21.74 Other | | 0.04946 | | | 3.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1490 ave 1490 max 1490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11390 ave 11390 max 11390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11390 Ave neighs/atom = 2.8475 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.936148373825, Press = 113.591236637593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.513 | 6.513 | 6.513 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 157.35217 157.35217 -4.4849406 -4.4849406 313.08487 313.08487 8464623.6 8464623.6 20.162193 20.162193 23000 157.85944 157.85944 -3.7121956 -3.7121956 312.57129 312.57129 9952091.8 9952091.8 17.194489 17.194489 Loop time of 1.68038 on 1 procs for 1000 steps with 4000 atoms Performance: 51.417 ns/day, 0.467 hours/ns, 595.103 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0988 | 1.0988 | 1.0988 | 0.0 | 65.39 Neigh | 0.11059 | 0.11059 | 0.11059 | 0.0 | 6.58 Comm | 0.013529 | 0.013529 | 0.013529 | 0.0 | 0.81 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.42431 | 0.42431 | 0.42431 | 0.0 | 25.25 Other | | 0.03313 | | | 1.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1439 ave 1439 max 1439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9772 ave 9772 max 9772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9772 Ave neighs/atom = 2.443 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.866789877815, Press = 108.343741808986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.555 | 6.555 | 6.555 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 157.85944 157.85944 -3.7121956 -3.7121956 312.57129 312.57129 9952091.8 9952091.8 17.194489 17.194489 24000 155.87869 155.87869 -3.3542761 -3.3542761 308.04697 308.04697 11702016 11702016 14.349355 14.349355 Loop time of 1.81413 on 1 procs for 1000 steps with 4000 atoms Performance: 47.626 ns/day, 0.504 hours/ns, 551.229 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0998 | 1.0998 | 1.0998 | 0.0 | 60.62 Neigh | 0.14023 | 0.14023 | 0.14023 | 0.0 | 7.73 Comm | 0.07347 | 0.07347 | 0.07347 | 0.0 | 4.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40551 | 0.40551 | 0.40551 | 0.0 | 22.35 Other | | 0.09513 | | | 5.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1333 ave 1333 max 1333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8246 ave 8246 max 8246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8246 Ave neighs/atom = 2.0615 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.884859427746, Press = 103.503555181145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.602 | 6.602 | 6.602 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 155.87869 155.87869 -3.3542761 -3.3542761 308.04697 308.04697 11702016 11702016 14.349355 14.349355 25000 157.69887 157.69887 -2.5734832 -2.5734832 310.05774 310.05774 13753487 13753487 12.491078 12.491078 Loop time of 1.91472 on 1 procs for 1000 steps with 4000 atoms Performance: 45.124 ns/day, 0.532 hours/ns, 522.270 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2947 | 1.2947 | 1.2947 | 0.0 | 67.62 Neigh | 0.10125 | 0.10125 | 0.10125 | 0.0 | 5.29 Comm | 0.012673 | 0.012673 | 0.012673 | 0.0 | 0.66 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47289 | 0.47289 | 0.47289 | 0.0 | 24.70 Other | | 0.0332 | | | 1.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1250 ave 1250 max 1250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7132 Ave neighs/atom = 1.783 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.875284228214, Press = 99.0284501205038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.652 | 6.652 | 6.652 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 157.69887 157.69887 -2.5734832 -2.5734832 310.05774 310.05774 13753487 13753487 12.491078 12.491078 26000 160.09728 160.09728 -2.3583989 -2.3583989 314.28152 314.28152 16157436 16157436 10.681213 10.681213 Loop time of 1.80024 on 1 procs for 1000 steps with 4000 atoms Performance: 47.994 ns/day, 0.500 hours/ns, 555.481 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0417 | 1.0417 | 1.0417 | 0.0 | 57.87 Neigh | 0.20257 | 0.20257 | 0.20257 | 0.0 | 11.25 Comm | 0.05193 | 0.05193 | 0.05193 | 0.0 | 2.88 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47093 | 0.47093 | 0.47093 | 0.0 | 26.16 Other | | 0.03304 | | | 1.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1169 ave 1169 max 1169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5996 ave 5996 max 5996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5996 Ave neighs/atom = 1.499 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.845761048076, Press = 94.8809809938797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.736 | 6.736 | 6.736 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 160.09728 160.09728 -2.3583989 -2.3583989 314.28152 314.28152 16157436 16157436 10.681213 10.681213 27000 160.45155 160.45155 -1.8521826 -1.8521826 313.98758 313.98758 18972337 18972337 9.0555798 9.0555798 Loop time of 1.55589 on 1 procs for 1000 steps with 4000 atoms Performance: 55.531 ns/day, 0.432 hours/ns, 642.719 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9944 | 0.9944 | 0.9944 | 0.0 | 63.91 Neigh | 0.10344 | 0.10344 | 0.10344 | 0.0 | 6.65 Comm | 0.011545 | 0.011545 | 0.011545 | 0.0 | 0.74 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.41372 | 0.41372 | 0.41372 | 0.0 | 26.59 Other | | 0.03275 | | | 2.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1096 ave 1096 max 1096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5156 ave 5156 max 5156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5156 Ave neighs/atom = 1.289 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.824680963065, Press = 91.0307787547417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.798 | 6.798 | 6.798 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 160.45155 160.45155 -1.8521826 -1.8521826 313.98758 313.98758 18972337 18972337 9.0555798 9.0555798 28000 162.4951 162.4951 -1.7081771 -1.7081771 317.66237 317.66237 22283801 22283801 7.8319345 7.8319345 Loop time of 1.59876 on 1 procs for 1000 steps with 4000 atoms Performance: 54.042 ns/day, 0.444 hours/ns, 625.484 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92522 | 0.92522 | 0.92522 | 0.0 | 57.87 Neigh | 0.15606 | 0.15606 | 0.15606 | 0.0 | 9.76 Comm | 0.011281 | 0.011281 | 0.011281 | 0.0 | 0.71 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.4534 | 0.4534 | 0.4534 | 0.0 | 28.36 Other | | 0.05277 | | | 3.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1053 ave 1053 max 1053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4342 Ave neighs/atom = 1.0855 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.845872903294, Press = 87.453269913919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.975 | 6.975 | 6.975 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 162.4951 162.4951 -1.7081771 -1.7081771 317.66237 317.66237 22283801 22283801 7.8319345 7.8319345 29000 162.92727 162.92727 -1.3555112 -1.3555112 317.81619 317.81619 26149237 26149237 6.652564 6.652564 Loop time of 1.17808 on 1 procs for 1000 steps with 4000 atoms Performance: 73.340 ns/day, 0.327 hours/ns, 848.837 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70693 | 0.70693 | 0.70693 | 0.0 | 60.01 Neigh | 0.10149 | 0.10149 | 0.10149 | 0.0 | 8.62 Comm | 0.010284 | 0.010284 | 0.010284 | 0.0 | 0.87 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3072 | 0.3072 | 0.3072 | 0.0 | 26.08 Other | | 0.05214 | | | 4.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 989 ave 989 max 989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3760 Ave neighs/atom = 0.94 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.810676773517, Press = 84.1195467638914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.975 | 6.975 | 6.975 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 162.92727 162.92727 -1.3555112 -1.3555112 317.81619 317.81619 26149237 26149237 6.652564 6.652564 30000 161.67313 161.67313 -1.3542657 -1.3542657 315.38756 315.38756 30686010 30686010 5.6357299 5.6357299 Loop time of 1.28814 on 1 procs for 1000 steps with 4000 atoms Performance: 67.073 ns/day, 0.358 hours/ns, 776.312 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73038 | 0.73038 | 0.73038 | 0.0 | 56.70 Neigh | 0.10551 | 0.10551 | 0.10551 | 0.0 | 8.19 Comm | 0.010033 | 0.010033 | 0.010033 | 0.0 | 0.78 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42995 | 0.42995 | 0.42995 | 0.0 | 33.38 Other | | 0.01224 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 921 ave 921 max 921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3220 ave 3220 max 3220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3220 Ave neighs/atom = 0.805 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.808083270421, Press = 81.0101960122903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.096 | 7.096 | 7.096 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 161.67313 161.67313 -1.3542657 -1.3542657 315.38756 315.38756 30686010 30686010 5.6357299 5.6357299 31000 158.03865 158.03865 -1.091696 -1.091696 307.84845 307.84845 35988422 35988422 4.7106843 4.7106843 Loop time of 1.38268 on 1 procs for 1000 steps with 4000 atoms Performance: 62.487 ns/day, 0.384 hours/ns, 723.233 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76572 | 0.76572 | 0.76572 | 0.0 | 55.38 Neigh | 0.12651 | 0.12651 | 0.12651 | 0.0 | 9.15 Comm | 0.029747 | 0.029747 | 0.029747 | 0.0 | 2.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42881 | 0.42881 | 0.42881 | 0.0 | 31.01 Other | | 0.03186 | | | 2.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 881 ave 881 max 881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2712 ave 2712 max 2712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2712 Ave neighs/atom = 0.678 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.788667066654, Press = 78.1044763450671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.23 | 7.23 | 7.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 158.03865 158.03865 -1.091696 -1.091696 307.84845 307.84845 35988422 35988422 4.7106843 4.7106843 32000 159.96921 159.96921 -0.90350819 -0.90350819 311.21918 311.21918 42204016 42204016 4.0572814 4.0572814 Loop time of 1.22543 on 1 procs for 1000 steps with 4000 atoms Performance: 70.506 ns/day, 0.340 hours/ns, 816.039 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66712 | 0.66712 | 0.66712 | 0.0 | 54.44 Neigh | 0.12596 | 0.12596 | 0.12596 | 0.0 | 10.28 Comm | 0.0092983 | 0.0092983 | 0.0092983 | 0.0 | 0.76 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37107 | 0.37107 | 0.37107 | 0.0 | 30.28 Other | | 0.05195 | | | 4.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 837 ave 837 max 837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2336 ave 2336 max 2336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2336 Ave neighs/atom = 0.584 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.801286671014, Press = 75.3856239641842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.43 | 7.43 | 7.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 159.96921 159.96921 -0.90350819 -0.90350819 311.21918 311.21918 42204016 42204016 4.0572814 4.0572814 33000 162.25803 162.25803 -0.76733177 -0.76733177 315.38361 315.38361 49495753 49495753 3.5000899 3.5000899 Loop time of 1.4994 on 1 procs for 1000 steps with 4000 atoms Performance: 57.623 ns/day, 0.416 hours/ns, 666.935 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79229 | 0.79229 | 0.79229 | 0.0 | 52.84 Neigh | 0.17173 | 0.17173 | 0.17173 | 0.0 | 11.45 Comm | 0.0095491 | 0.0095491 | 0.0095491 | 0.0 | 0.64 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.51363 | 0.51363 | 0.51363 | 0.0 | 34.26 Other | | 0.01216 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1948 ave 1948 max 1948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1948 Ave neighs/atom = 0.487 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.818001594444, Press = 72.837554005131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.596 | 7.596 | 7.596 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 162.25803 162.25803 -0.76733177 -0.76733177 315.38361 315.38361 49495753 49495753 3.5000899 3.5000899 34000 162.77155 162.77155 -0.58664126 -0.58664126 316.0275 316.0275 58013924 58013924 2.9946956 2.9946956 Loop time of 1.45491 on 1 procs for 1000 steps with 4000 atoms Performance: 59.385 ns/day, 0.404 hours/ns, 687.329 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74622 | 0.74622 | 0.74622 | 0.0 | 51.29 Neigh | 0.15412 | 0.15412 | 0.15412 | 0.0 | 10.59 Comm | 0.069634 | 0.069634 | 0.069634 | 0.0 | 4.79 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.45288 | 0.45288 | 0.45288 | 0.0 | 31.13 Other | | 0.03202 | | | 2.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 787 ave 787 max 787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1676 ave 1676 max 1676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1676 Ave neighs/atom = 0.419 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.825227801979, Press = 70.4452073128825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.776 | 7.776 | 7.776 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 162.77155 162.77155 -0.58664126 -0.58664126 316.0275 316.0275 58013924 58013924 2.9946956 2.9946956 35000 160.16447 160.16447 -0.46541929 -0.46541929 310.74942 310.74942 67973643 67973643 2.5198366 2.5198366 Loop time of 1.4724 on 1 procs for 1000 steps with 4000 atoms Performance: 58.680 ns/day, 0.409 hours/ns, 679.164 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81231 | 0.81231 | 0.81231 | 0.0 | 55.17 Neigh | 0.12188 | 0.12188 | 0.12188 | 0.0 | 8.28 Comm | 0.0097883 | 0.0097883 | 0.0097883 | 0.0 | 0.66 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.49612 | 0.49612 | 0.49612 | 0.0 | 33.69 Other | | 0.03226 | | | 2.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 727 ave 727 max 727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1318 ave 1318 max 1318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1318 Ave neighs/atom = 0.3295 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.832171126196, Press = 68.1960004225722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.041 | 8.041 | 8.041 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 160.16447 160.16447 -0.46541929 -0.46541929 310.74942 310.74942 67973643 67973643 2.5198366 2.5198366 36000 163.94492 163.94492 -0.48143682 -0.48143682 318.09393 318.09393 79655084 79655084 2.2085195 2.2085195 Loop time of 1.46888 on 1 procs for 1000 steps with 4000 atoms Performance: 58.820 ns/day, 0.408 hours/ns, 680.791 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66245 | 0.66245 | 0.66245 | 0.0 | 45.10 Neigh | 0.18836 | 0.18836 | 0.18836 | 0.0 | 12.82 Comm | 0.029526 | 0.029526 | 0.029526 | 0.0 | 2.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.57616 | 0.57616 | 0.57616 | 0.0 | 39.22 Other | | 0.01235 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 690 ave 690 max 690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1112 ave 1112 max 1112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1112 Ave neighs/atom = 0.278 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.859802470318, Press = 66.0788692188577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.334 | 8.334 | 8.334 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 163.94492 163.94492 -0.48143682 -0.48143682 318.09393 318.09393 79655084 79655084 2.2085195 2.2085195 37000 161.91323 161.91323 -0.35807155 -0.35807155 313.92484 313.92484 93296115 93296115 1.8576991 1.8576991 Loop time of 1.32256 on 1 procs for 1000 steps with 4000 atoms Performance: 65.328 ns/day, 0.367 hours/ns, 756.109 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66636 | 0.66636 | 0.66636 | 0.0 | 50.38 Neigh | 0.1824 | 0.1824 | 0.1824 | 0.0 | 13.79 Comm | 0.029066 | 0.029066 | 0.029066 | 0.0 | 2.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43314 | 0.43314 | 0.43314 | 0.0 | 32.75 Other | | 0.01156 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 657 ave 657 max 657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1010 ave 1010 max 1010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1010 Ave neighs/atom = 0.2525 Neighbor list builds = 44 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.860841236419, Press = 64.0827528152538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.657 | 8.657 | 8.657 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 161.91323 161.91323 -0.35807155 -0.35807155 313.92484 313.92484 93296115 93296115 1.8576991 1.8576991 38000 164.1 164.1 -0.36346766 -0.36346766 318.16573 318.16573 1.092096e+08 1.092096e+08 1.6049273 1.6049273 Loop time of 1.07545 on 1 procs for 1000 steps with 4000 atoms Performance: 80.339 ns/day, 0.299 hours/ns, 929.847 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49329 | 0.49329 | 0.49329 | 0.0 | 45.87 Neigh | 0.1986 | 0.1986 | 0.1986 | 0.0 | 18.47 Comm | 0.0087471 | 0.0087471 | 0.0087471 | 0.0 | 0.81 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3634 | 0.3634 | 0.3634 | 0.0 | 33.79 Other | | 0.01137 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 609 ave 609 max 609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 864 Ave neighs/atom = 0.216 Neighbor list builds = 46 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.85526146263, Press = 62.1983251731867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.105 | 9.105 | 9.105 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 164.1 164.1 -0.36346766 -0.36346766 318.16573 318.16573 1.092096e+08 1.092096e+08 1.6049273 1.6049273 39000 159.90145 159.90145 -0.25709646 -0.25709646 309.83756 309.83756 1.278525e+08 1.278525e+08 1.3367775 1.3367775 Loop time of 1.38058 on 1 procs for 1000 steps with 4000 atoms Performance: 62.582 ns/day, 0.383 hours/ns, 724.332 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67739 | 0.67739 | 0.67739 | 0.0 | 49.07 Neigh | 0.22882 | 0.22882 | 0.22882 | 0.0 | 16.57 Comm | 0.0086899 | 0.0086899 | 0.0086899 | 0.0 | 0.63 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.4544 | 0.4544 | 0.4544 | 0.0 | 32.91 Other | | 0.01124 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788 ave 788 max 788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788 Ave neighs/atom = 0.197 Neighbor list builds = 48 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.859795135603, Press = 60.4171957846085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.501 | 9.501 | 9.501 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 159.90145 159.90145 -0.25709646 -0.25709646 309.83756 309.83756 1.278525e+08 1.278525e+08 1.3367775 1.3367775 40000 161.6436 161.6436 -0.16458956 -0.16458956 313.02891 313.02891 1.4956506e+08 1.4956506e+08 1.1605939 1.1605939 Loop time of 1.08971 on 1 procs for 1000 steps with 4000 atoms Performance: 79.287 ns/day, 0.303 hours/ns, 917.677 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43751 | 0.43751 | 0.43751 | 0.0 | 40.15 Neigh | 0.21543 | 0.21543 | 0.21543 | 0.0 | 19.77 Comm | 0.0081048 | 0.0081048 | 0.0081048 | 0.0 | 0.74 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.41788 | 0.41788 | 0.41788 | 0.0 | 38.35 Other | | 0.01075 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702 ave 702 max 702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702 Ave neighs/atom = 0.1755 Neighbor list builds = 50 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 149565063.259443 A^3 has become larger than 146059083.903987 A^3. Aborting calculation. Total wall time: 0:03:21