# 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 ${latticeconst_converted} lattice fcc 5.26634763926268 Lattice spacing in x,y,z = 5.26635 5.26635 5.26635 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.6635 52.6635 52.6635) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000779867 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 kim_interactions Ar #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Ar__MO_720819638419_004 pair_coeff * * Ar #=== END kim_interactions ==================================== 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) = 6.244 | 6.244 | 6.244 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 26.1363 on 1 procs for 1000 steps with 4000 atoms Performance: 3.306 ns/day, 7.260 hours/ns, 38.261 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.023 | 25.023 | 25.023 | 0.0 | 95.74 Neigh | 0.57863 | 0.57863 | 0.57863 | 0.0 | 2.21 Comm | 0.076884 | 0.076884 | 0.076884 | 0.0 | 0.29 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.38858 | 0.38858 | 0.38858 | 0.0 | 1.49 Other | | 0.06936 | | | 0.27 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.247 | 6.247 | 6.247 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15.72325 -15.72325 -167.12628 -167.12628 292.89943 292.89943 205460.61 205460.61 2074.2012 2074.2012 2000 36.538872 36.538872 -126.54943 -126.54943 315.50538 315.50538 273449.23 273449.23 977.09624 977.09624 Loop time of 21.0517 on 1 procs for 1000 steps with 4000 atoms Performance: 4.104 ns/day, 5.848 hours/ns, 47.502 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.723 | 19.723 | 19.723 | 0.0 | 93.69 Neigh | 0.67394 | 0.67394 | 0.67394 | 0.0 | 3.20 Comm | 0.10861 | 0.10861 | 0.10861 | 0.0 | 0.52 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.50682 | 0.50682 | 0.50682 | 0.0 | 2.41 Other | | 0.03912 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344632 ave 344632 max 344632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344632 Ave neighs/atom = 86.158 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.25 | 6.25 | 6.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 36.538872 36.538872 -126.54943 -126.54943 315.50538 315.50538 273449.23 273449.23 977.09624 977.09624 3000 60.117711 60.117711 -102.51812 -102.51812 314.63004 314.63004 340911.83 340911.83 602.1019 602.1019 Loop time of 22.0646 on 1 procs for 1000 steps with 4000 atoms Performance: 3.916 ns/day, 6.129 hours/ns, 45.321 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.687 | 20.687 | 20.687 | 0.0 | 93.76 Neigh | 0.69326 | 0.69326 | 0.69326 | 0.0 | 3.14 Comm | 0.15794 | 0.15794 | 0.15794 | 0.0 | 0.72 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.48748 | 0.48748 | 0.48748 | 0.0 | 2.21 Other | | 0.03837 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5324 ave 5324 max 5324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276238 ave 276238 max 276238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276238 Ave neighs/atom = 69.0595 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.254 | 6.254 | 6.254 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 60.117711 60.117711 -102.51812 -102.51812 314.63004 314.63004 340911.83 340911.83 602.1019 602.1019 4000 77.083941 77.083941 -83.839954 -83.839954 311.31819 311.31819 413158.74 413158.74 465.66538 465.66538 Loop time of 15.206 on 1 procs for 1000 steps with 4000 atoms Performance: 5.682 ns/day, 4.224 hours/ns, 65.764 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.156 | 14.156 | 14.156 | 0.0 | 93.10 Neigh | 0.42903 | 0.42903 | 0.42903 | 0.0 | 2.82 Comm | 0.093392 | 0.093392 | 0.093392 | 0.0 | 0.61 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.47242 | 0.47242 | 0.47242 | 0.0 | 3.11 Other | | 0.0546 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230384 ave 230384 max 230384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230384 Ave neighs/atom = 57.596 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.258 | 6.258 | 6.258 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 77.083941 77.083941 -83.839954 -83.839954 311.31819 311.31819 413158.74 413158.74 465.66538 465.66538 5000 93.325137 93.325137 -70.044511 -70.044511 316.04966 316.04966 497675.74 497675.74 360.44051 360.44051 Loop time of 13.5267 on 1 procs for 1000 steps with 4000 atoms Performance: 6.387 ns/day, 3.757 hours/ns, 73.928 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.493 | 12.493 | 12.493 | 0.0 | 92.36 Neigh | 0.44499 | 0.44499 | 0.44499 | 0.0 | 3.29 Comm | 0.090932 | 0.090932 | 0.090932 | 0.0 | 0.67 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.44663 | 0.44663 | 0.44663 | 0.0 | 3.30 Other | | 0.05102 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4571 ave 4571 max 4571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191456 ave 191456 max 191456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191456 Ave neighs/atom = 47.864 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 316.441834852756, Press = 362.545342426003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.262 | 6.262 | 6.262 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 93.325137 93.325137 -70.044511 -70.044511 316.04966 316.04966 497675.74 497675.74 360.44051 360.44051 6000 105.05747 105.05747 -58.323527 -58.323527 316.07161 316.07161 593809.4 593809.4 302.10419 302.10419 Loop time of 12.9256 on 1 procs for 1000 steps with 4000 atoms Performance: 6.684 ns/day, 3.590 hours/ns, 77.366 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.783 | 11.783 | 11.783 | 0.0 | 91.16 Neigh | 0.5126 | 0.5126 | 0.5126 | 0.0 | 3.97 Comm | 0.095301 | 0.095301 | 0.095301 | 0.0 | 0.74 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.49254 | 0.49254 | 0.49254 | 0.0 | 3.81 Other | | 0.04228 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4230 ave 4230 max 4230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 160102 ave 160102 max 160102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160102 Ave neighs/atom = 40.0255 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.280944568246, Press = 328.233624518732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.262 | 6.262 | 6.262 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 105.05747 105.05747 -58.323527 -58.323527 316.07161 316.07161 593809.4 593809.4 302.10419 302.10419 7000 110.93731 110.93731 -49.791754 -49.791754 310.94127 310.94127 707640.91 707640.91 250.97784 250.97784 Loop time of 8.20573 on 1 procs for 1000 steps with 4000 atoms Performance: 10.529 ns/day, 2.279 hours/ns, 121.866 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4597 | 7.4597 | 7.4597 | 0.0 | 90.91 Neigh | 0.31152 | 0.31152 | 0.31152 | 0.0 | 3.80 Comm | 0.097154 | 0.097154 | 0.097154 | 0.0 | 1.18 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.3142 | 0.3142 | 0.3142 | 0.0 | 3.83 Other | | 0.02315 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3970 ave 3970 max 3970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135248 ave 135248 max 135248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135248 Ave neighs/atom = 33.812 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.256268323145, Press = 301.278345399533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.267 | 6.267 | 6.267 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 110.93731 110.93731 -49.791754 -49.791754 310.94127 310.94127 707640.91 707640.91 250.97784 250.97784 8000 118.34705 118.34705 -42.035137 -42.035137 310.27021 310.27021 840044.03 840044.03 193.73263 193.73263 Loop time of 7.18175 on 1 procs for 1000 steps with 4000 atoms Performance: 12.030 ns/day, 1.995 hours/ns, 139.242 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4549 | 6.4549 | 6.4549 | 0.0 | 89.88 Neigh | 0.30078 | 0.30078 | 0.30078 | 0.0 | 4.19 Comm | 0.054357 | 0.054357 | 0.054357 | 0.0 | 0.76 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.31999 | 0.31999 | 0.31999 | 0.0 | 4.46 Other | | 0.05167 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113622 ave 113622 max 113622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113622 Ave neighs/atom = 28.4055 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.193801161116, Press = 275.872825856151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.272 | 6.272 | 6.272 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 118.34705 118.34705 -42.035137 -42.035137 310.27021 310.27021 840044.03 840044.03 193.73263 193.73263 9000 125.10702 125.10702 -35.459082 -35.459082 310.62602 310.62602 994995.28 994995.28 172.93522 172.93522 Loop time of 6.70263 on 1 procs for 1000 steps with 4000 atoms Performance: 12.890 ns/day, 1.862 hours/ns, 149.195 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.741 | 5.741 | 5.741 | 0.0 | 85.65 Neigh | 0.31886 | 0.31886 | 0.31886 | 0.0 | 4.76 Comm | 0.079586 | 0.079586 | 0.079586 | 0.0 | 1.19 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.50155 | 0.50155 | 0.50155 | 0.0 | 7.48 Other | | 0.06157 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3490 ave 3490 max 3490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95264 ave 95264 max 95264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95264 Ave neighs/atom = 23.816 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.166366544131, Press = 253.73778397075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 125.10702 125.10702 -35.459082 -35.459082 310.62602 310.62602 994995.28 994995.28 172.93522 172.93522 10000 133.19713 133.19713 -29.877014 -29.877014 315.47799 315.47799 1176864.7 1176864.7 146.11826 146.11826 Loop time of 6.67771 on 1 procs for 1000 steps with 4000 atoms Performance: 12.939 ns/day, 1.855 hours/ns, 149.752 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8023 | 5.8023 | 5.8023 | 0.0 | 86.89 Neigh | 0.28426 | 0.28426 | 0.28426 | 0.0 | 4.26 Comm | 0.076168 | 0.076168 | 0.076168 | 0.0 | 1.14 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.46604 | 0.46604 | 0.46604 | 0.0 | 6.98 Other | | 0.04885 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80756 ave 80756 max 80756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80756 Ave neighs/atom = 20.189 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.159998268549, Press = 234.45908932174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.284 | 6.284 | 6.284 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 133.19713 133.19713 -29.877014 -29.877014 315.47799 315.47799 1176864.7 1176864.7 146.11826 146.11826 11000 133.49477 133.49477 -26.358573 -26.358573 309.24713 309.24713 1392572.1 1392572.1 117.81594 117.81594 Loop time of 7.30857 on 1 procs for 1000 steps with 4000 atoms Performance: 11.822 ns/day, 2.030 hours/ns, 136.826 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0998 | 6.0998 | 6.0998 | 0.0 | 83.46 Neigh | 0.36893 | 0.36893 | 0.36893 | 0.0 | 5.05 Comm | 0.13678 | 0.13678 | 0.13678 | 0.0 | 1.87 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.68065 | 0.68065 | 0.68065 | 0.0 | 9.31 Other | | 0.02236 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3067 ave 3067 max 3067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68356 ave 68356 max 68356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68356 Ave neighs/atom = 17.089 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.191710144925, Press = 217.768226965268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.291 | 6.291 | 6.291 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 133.49477 133.49477 -26.358573 -26.358573 309.24713 309.24713 1392572.1 1392572.1 117.81594 117.81594 12000 138.52048 138.52048 -21.334999 -21.334999 309.25126 309.25126 1642604.2 1642604.2 102.87031 102.87031 Loop time of 5.2508 on 1 procs for 1000 steps with 4000 atoms Performance: 16.455 ns/day, 1.459 hours/ns, 190.447 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2805 | 4.2805 | 4.2805 | 0.0 | 81.52 Neigh | 0.27523 | 0.27523 | 0.27523 | 0.0 | 5.24 Comm | 0.035937 | 0.035937 | 0.035937 | 0.0 | 0.68 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.5681 | 0.5681 | 0.5681 | 0.0 | 10.82 Other | | 0.09102 | | | 1.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2855 ave 2855 max 2855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58512 ave 58512 max 58512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58512 Ave neighs/atom = 14.628 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.085365983324, Press = 202.621148716426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.306 | 6.306 | 6.306 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 138.52048 138.52048 -21.334999 -21.334999 309.25126 309.25126 1642604.2 1642604.2 102.87031 102.87031 13000 142.50513 142.50513 -18.606809 -18.606809 311.68197 311.68197 1937269.6 1937269.6 82.757623 82.757623 Loop time of 4.72638 on 1 procs for 1000 steps with 4000 atoms Performance: 18.280 ns/day, 1.313 hours/ns, 211.578 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8486 | 3.8486 | 3.8486 | 0.0 | 81.43 Neigh | 0.27126 | 0.27126 | 0.27126 | 0.0 | 5.74 Comm | 0.053765 | 0.053765 | 0.053765 | 0.0 | 1.14 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.50535 | 0.50535 | 0.50535 | 0.0 | 10.69 Other | | 0.0474 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2716 ave 2716 max 2716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49256 ave 49256 max 49256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49256 Ave neighs/atom = 12.314 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.043871808664, Press = 189.146303854903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.315 | 6.315 | 6.315 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 142.50513 142.50513 -18.606809 -18.606809 311.68197 311.68197 1937269.6 1937269.6 82.757623 82.757623 14000 146.07541 146.07541 -15.532787 -15.532787 312.64202 312.64202 2283592.8 2283592.8 73.31538 73.31538 Loop time of 3.17993 on 1 procs for 1000 steps with 4000 atoms Performance: 27.170 ns/day, 0.883 hours/ns, 314.473 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5154 | 2.5154 | 2.5154 | 0.0 | 79.10 Neigh | 0.16059 | 0.16059 | 0.16059 | 0.0 | 5.05 Comm | 0.042327 | 0.042327 | 0.042327 | 0.0 | 1.33 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.43952 | 0.43952 | 0.43952 | 0.0 | 13.82 Other | | 0.02204 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2505 ave 2505 max 2505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42158 ave 42158 max 42158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42158 Ave neighs/atom = 10.5395 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.909322948197, Press = 177.091975762084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.324 | 6.324 | 6.324 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 146.07541 146.07541 -15.532787 -15.532787 312.64202 312.64202 2283592.8 2283592.8 73.31538 73.31538 15000 147.36997 147.36997 -13.143542 -13.143542 310.52427 310.52427 2691250.7 2691250.7 60.97604 60.97604 Loop time of 4.37576 on 1 procs for 1000 steps with 4000 atoms Performance: 19.745 ns/day, 1.215 hours/ns, 228.532 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4136 | 3.4136 | 3.4136 | 0.0 | 78.01 Neigh | 0.29184 | 0.29184 | 0.29184 | 0.0 | 6.67 Comm | 0.095689 | 0.095689 | 0.095689 | 0.0 | 2.19 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.53571 | 0.53571 | 0.53571 | 0.0 | 12.24 Other | | 0.03885 | | | 0.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2368 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 8.9585 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.779840214339, Press = 166.262703669284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.334 | 6.334 | 6.334 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 147.36997 147.36997 -13.143542 -13.143542 310.52427 310.52427 2691250.7 2691250.7 60.97604 60.97604 16000 149.73375 149.73375 -11.160035 -11.160035 311.25993 311.25993 3170500.1 3170500.1 53.10923 53.10923 Loop time of 2.63948 on 1 procs for 1000 steps with 4000 atoms Performance: 32.734 ns/day, 0.733 hours/ns, 378.863 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9657 | 1.9657 | 1.9657 | 0.0 | 74.47 Neigh | 0.17879 | 0.17879 | 0.17879 | 0.0 | 6.77 Comm | 0.04115 | 0.04115 | 0.04115 | 0.0 | 1.56 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.43253 | 0.43253 | 0.43253 | 0.0 | 16.39 Other | | 0.02125 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2224 ave 2224 max 2224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30500 ave 30500 max 30500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30500 Ave neighs/atom = 7.625 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.797143832482, Press = 156.471609729849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.356 | 6.356 | 6.356 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 149.73375 149.73375 -11.160035 -11.160035 311.25993 311.25993 3170500.1 3170500.1 53.10923 53.10923 17000 152.67279 152.67279 -9.3939765 -9.3939765 313.52915 313.52915 3739278.7 3739278.7 46.430328 46.430328 Loop time of 3.19716 on 1 procs for 1000 steps with 4000 atoms Performance: 27.024 ns/day, 0.888 hours/ns, 312.778 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4764 | 2.4764 | 2.4764 | 0.0 | 77.46 Neigh | 0.15473 | 0.15473 | 0.15473 | 0.0 | 4.84 Comm | 0.048284 | 0.048284 | 0.048284 | 0.0 | 1.51 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.48675 | 0.48675 | 0.48675 | 0.0 | 15.22 Other | | 0.03098 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2110 ave 2110 max 2110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25772 ave 25772 max 25772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25772 Ave neighs/atom = 6.443 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.819306787206, Press = 147.648769378801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.368 | 6.368 | 6.368 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 152.67279 152.67279 -9.3939765 -9.3939765 313.52915 313.52915 3739278.7 3739278.7 46.430328 46.430328 18000 154.51411 154.51411 -8.4593656 -8.4593656 315.28325 315.28325 4405232.5 4405232.5 38.820944 38.820944 Loop time of 3.1485 on 1 procs for 1000 steps with 4000 atoms Performance: 27.442 ns/day, 0.875 hours/ns, 317.612 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4409 | 2.4409 | 2.4409 | 0.0 | 77.52 Neigh | 0.14812 | 0.14812 | 0.14812 | 0.0 | 4.70 Comm | 0.026436 | 0.026436 | 0.026436 | 0.0 | 0.84 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.50528 | 0.50528 | 0.50528 | 0.0 | 16.05 Other | | 0.02774 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1936 ave 1936 max 1936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21604 ave 21604 max 21604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21604 Ave neighs/atom = 5.401 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.85182346471, Press = 139.574243190537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.425 | 6.425 | 6.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 154.51411 154.51411 -8.4593656 -8.4593656 315.28325 315.28325 4405232.5 4405232.5 38.820944 38.820944 19000 156.28826 156.28826 -6.8453856 -6.8453856 315.5931 315.5931 5190056 5190056 32.752455 32.752455 Loop time of 2.91737 on 1 procs for 1000 steps with 4000 atoms Performance: 29.616 ns/day, 0.810 hours/ns, 342.774 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2044 | 2.2044 | 2.2044 | 0.0 | 75.56 Neigh | 0.17046 | 0.17046 | 0.17046 | 0.0 | 5.84 Comm | 0.064448 | 0.064448 | 0.064448 | 0.0 | 2.21 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.44371 | 0.44371 | 0.44371 | 0.0 | 15.21 Other | | 0.03427 | | | 1.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1817 ave 1817 max 1817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18388 ave 18388 max 18388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18388 Ave neighs/atom = 4.597 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.873089269189, Press = 132.214313630401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.425 | 6.425 | 6.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 156.28826 156.28826 -6.8453856 -6.8453856 315.5931 315.5931 5190056 5190056 32.752455 32.752455 20000 156.01648 156.01648 -6.0232719 -6.0232719 313.47689 313.47689 6111297.7 6111297.7 27.961229 27.961229 Loop time of 2.62632 on 1 procs for 1000 steps with 4000 atoms Performance: 32.898 ns/day, 0.730 hours/ns, 380.761 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9861 | 1.9861 | 1.9861 | 0.0 | 75.62 Neigh | 0.12906 | 0.12906 | 0.12906 | 0.0 | 4.91 Comm | 0.036642 | 0.036642 | 0.036642 | 0.0 | 1.40 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.42775 | 0.42775 | 0.42775 | 0.0 | 16.29 Other | | 0.04674 | | | 1.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1716 ave 1716 max 1716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 3.8985 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.907640811397, Press = 125.468930271291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.441 | 6.441 | 6.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 156.01648 156.01648 -6.0232719 -6.0232719 313.47689 313.47689 6111297.7 6111297.7 27.961229 27.961229 21000 155.24305 155.24305 -5.1720656 -5.1720656 310.33393 310.33393 7195895.1 7195895.1 23.702614 23.702614 Loop time of 2.22358 on 1 procs for 1000 steps with 4000 atoms Performance: 38.856 ns/day, 0.618 hours/ns, 449.726 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6114 | 1.6114 | 1.6114 | 0.0 | 72.47 Neigh | 0.11431 | 0.11431 | 0.11431 | 0.0 | 5.14 Comm | 0.048449 | 0.048449 | 0.048449 | 0.0 | 2.18 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.42888 | 0.42888 | 0.42888 | 0.0 | 19.29 Other | | 0.02053 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1584 ave 1584 max 1584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13304 ave 13304 max 13304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13304 Ave neighs/atom = 3.326 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.930679854898, Press = 119.284837795499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.476 | 6.476 | 6.476 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 155.24305 155.24305 -5.1720656 -5.1720656 310.33393 310.33393 7195895.1 7195895.1 23.702614 23.702614 22000 157.35217 157.35217 -4.4849406 -4.4849406 313.08487 313.08487 8464623.6 8464623.6 20.162193 20.162193 Loop time of 1.88854 on 1 procs for 1000 steps with 4000 atoms Performance: 45.750 ns/day, 0.525 hours/ns, 529.509 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3323 | 1.3323 | 1.3323 | 0.0 | 70.55 Neigh | 0.063703 | 0.063703 | 0.063703 | 0.0 | 3.37 Comm | 0.021615 | 0.021615 | 0.021615 | 0.0 | 1.14 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.4508 | 0.4508 | 0.4508 | 0.0 | 23.87 Other | | 0.02006 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1490 ave 1490 max 1490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11390 ave 11390 max 11390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11390 Ave neighs/atom = 2.8475 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.936148373825, Press = 113.591236637593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.514 | 6.514 | 6.514 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 157.35217 157.35217 -4.4849406 -4.4849406 313.08487 313.08487 8464623.6 8464623.6 20.162193 20.162193 23000 157.85944 157.85944 -3.7121956 -3.7121956 312.57129 312.57129 9952091.8 9952091.8 17.194489 17.194489 Loop time of 1.62975 on 1 procs for 1000 steps with 4000 atoms Performance: 53.014 ns/day, 0.453 hours/ns, 613.591 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0693 | 1.0693 | 1.0693 | 0.0 | 65.61 Neigh | 0.080739 | 0.080739 | 0.080739 | 0.0 | 4.95 Comm | 0.033646 | 0.033646 | 0.033646 | 0.0 | 2.06 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.40504 | 0.40504 | 0.40504 | 0.0 | 24.85 Other | | 0.04096 | | | 2.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1439 ave 1439 max 1439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9772 ave 9772 max 9772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9772 Ave neighs/atom = 2.443 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.866789877815, Press = 108.343741808986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.556 | 6.556 | 6.556 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 157.85944 157.85944 -3.7121956 -3.7121956 312.57129 312.57129 9952091.8 9952091.8 17.194489 17.194489 24000 155.87869 155.87869 -3.3542761 -3.3542761 308.04697 308.04697 11702016 11702016 14.349355 14.349355 Loop time of 1.70822 on 1 procs for 1000 steps with 4000 atoms Performance: 50.579 ns/day, 0.475 hours/ns, 585.404 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1206 | 1.1206 | 1.1206 | 0.0 | 65.60 Neigh | 0.09436 | 0.09436 | 0.09436 | 0.0 | 5.52 Comm | 0.054278 | 0.054278 | 0.054278 | 0.0 | 3.18 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.41918 | 0.41918 | 0.41918 | 0.0 | 24.54 Other | | 0.01974 | | | 1.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1333 ave 1333 max 1333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8246 ave 8246 max 8246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8246 Ave neighs/atom = 2.0615 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.884859427746, Press = 103.503555181145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.603 | 6.603 | 6.603 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 155.87869 155.87869 -3.3542761 -3.3542761 308.04697 308.04697 11702016 11702016 14.349355 14.349355 25000 157.69887 157.69887 -2.5734832 -2.5734832 310.05774 310.05774 13753487 13753487 12.491078 12.491078 Loop time of 1.74834 on 1 procs for 1000 steps with 4000 atoms Performance: 49.418 ns/day, 0.486 hours/ns, 571.971 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1651 | 1.1651 | 1.1651 | 0.0 | 66.64 Neigh | 0.11133 | 0.11133 | 0.11133 | 0.0 | 6.37 Comm | 0.032459 | 0.032459 | 0.032459 | 0.0 | 1.86 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.40672 | 0.40672 | 0.40672 | 0.0 | 23.26 Other | | 0.03264 | | | 1.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1250 ave 1250 max 1250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7132 Ave neighs/atom = 1.783 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.875284228214, Press = 99.0284501205038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.653 | 6.653 | 6.653 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 157.69887 157.69887 -2.5734832 -2.5734832 310.05774 310.05774 13753487 13753487 12.491078 12.491078 26000 160.09728 160.09728 -2.3583989 -2.3583989 314.28152 314.28152 16157436 16157436 10.681213 10.681213 Loop time of 2.21542 on 1 procs for 1000 steps with 4000 atoms Performance: 38.999 ns/day, 0.615 hours/ns, 451.382 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.438 | 1.438 | 1.438 | 0.0 | 64.91 Neigh | 0.15702 | 0.15702 | 0.15702 | 0.0 | 7.09 Comm | 0.052178 | 0.052178 | 0.052178 | 0.0 | 2.36 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.53056 | 0.53056 | 0.53056 | 0.0 | 23.95 Other | | 0.03761 | | | 1.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1169 ave 1169 max 1169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5996 ave 5996 max 5996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5996 Ave neighs/atom = 1.499 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.845761048076, Press = 94.8809809938797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.737 | 6.737 | 6.737 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 160.09728 160.09728 -2.3583989 -2.3583989 314.28152 314.28152 16157436 16157436 10.681213 10.681213 27000 160.45155 160.45155 -1.8521826 -1.8521826 313.98758 313.98758 18972337 18972337 9.0555798 9.0555798 Loop time of 3.0204 on 1 procs for 1000 steps with 4000 atoms Performance: 28.605 ns/day, 0.839 hours/ns, 331.082 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9048 | 1.9048 | 1.9048 | 0.0 | 63.07 Neigh | 0.30662 | 0.30662 | 0.30662 | 0.0 | 10.15 Comm | 0.072614 | 0.072614 | 0.072614 | 0.0 | 2.40 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.70136 | 0.70136 | 0.70136 | 0.0 | 23.22 Other | | 0.03491 | | | 1.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1096 ave 1096 max 1096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5156 ave 5156 max 5156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5156 Ave neighs/atom = 1.289 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.824680963065, Press = 91.0307787547417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.799 | 6.799 | 6.799 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 160.45155 160.45155 -1.8521826 -1.8521826 313.98758 313.98758 18972337 18972337 9.0555798 9.0555798 28000 162.4951 162.4951 -1.7081771 -1.7081771 317.66237 317.66237 22283801 22283801 7.8319345 7.8319345 Loop time of 2.92627 on 1 procs for 1000 steps with 4000 atoms Performance: 29.526 ns/day, 0.813 hours/ns, 341.732 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.654 | 1.654 | 1.654 | 0.0 | 56.52 Neigh | 0.13491 | 0.13491 | 0.13491 | 0.0 | 4.61 Comm | 0.0745 | 0.0745 | 0.0745 | 0.0 | 2.55 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 1.0046 | 1.0046 | 1.0046 | 0.0 | 34.33 Other | | 0.05822 | | | 1.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1053 ave 1053 max 1053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4342 Ave neighs/atom = 1.0855 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.845872903294, Press = 87.453269913919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.976 | 6.976 | 6.976 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 162.4951 162.4951 -1.7081771 -1.7081771 317.66237 317.66237 22283801 22283801 7.8319345 7.8319345 29000 162.92727 162.92727 -1.3555112 -1.3555112 317.81619 317.81619 26149237 26149237 6.652564 6.652564 Loop time of 1.49948 on 1 procs for 1000 steps with 4000 atoms Performance: 57.620 ns/day, 0.417 hours/ns, 666.896 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8554 | 0.8554 | 0.8554 | 0.0 | 57.05 Neigh | 0.16133 | 0.16133 | 0.16133 | 0.0 | 10.76 Comm | 0.016414 | 0.016414 | 0.016414 | 0.0 | 1.09 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.43373 | 0.43373 | 0.43373 | 0.0 | 28.93 Other | | 0.03254 | | | 2.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 989 ave 989 max 989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3760 Ave neighs/atom = 0.94 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.810676773517, Press = 84.1195467638914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.976 | 6.976 | 6.976 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 162.92727 162.92727 -1.3555112 -1.3555112 317.81619 317.81619 26149237 26149237 6.652564 6.652564 30000 161.67313 161.67313 -1.3542657 -1.3542657 315.38756 315.38756 30686010 30686010 5.6357299 5.6357299 Loop time of 1.21963 on 1 procs for 1000 steps with 4000 atoms Performance: 70.841 ns/day, 0.339 hours/ns, 819.921 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72467 | 0.72467 | 0.72467 | 0.0 | 59.42 Neigh | 0.09984 | 0.09984 | 0.09984 | 0.0 | 8.19 Comm | 0.015706 | 0.015706 | 0.015706 | 0.0 | 1.29 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.3479 | 0.3479 | 0.3479 | 0.0 | 28.52 Other | | 0.03147 | | | 2.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 921 ave 921 max 921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3220 ave 3220 max 3220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3220 Ave neighs/atom = 0.805 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.808083270421, Press = 81.0101960122903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.097 | 7.097 | 7.097 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 161.67313 161.67313 -1.3542657 -1.3542657 315.38756 315.38756 30686010 30686010 5.6357299 5.6357299 31000 158.03865 158.03865 -1.091696 -1.091696 307.84845 307.84845 35988422 35988422 4.7106843 4.7106843 Loop time of 1.4654 on 1 procs for 1000 steps with 4000 atoms Performance: 58.960 ns/day, 0.407 hours/ns, 682.408 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83623 | 0.83623 | 0.83623 | 0.0 | 57.07 Neigh | 0.11754 | 0.11754 | 0.11754 | 0.0 | 8.02 Comm | 0.015239 | 0.015239 | 0.015239 | 0.0 | 1.04 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.47795 | 0.47795 | 0.47795 | 0.0 | 32.62 Other | | 0.01839 | | | 1.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 881 ave 881 max 881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2712 ave 2712 max 2712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2712 Ave neighs/atom = 0.678 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.788667066654, Press = 78.1044763450671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.231 | 7.231 | 7.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 158.03865 158.03865 -1.091696 -1.091696 307.84845 307.84845 35988422 35988422 4.7106843 4.7106843 32000 159.96921 159.96921 -0.90350819 -0.90350819 311.21918 311.21918 42204016 42204016 4.0572814 4.0572814 Loop time of 1.64 on 1 procs for 1000 steps with 4000 atoms Performance: 52.683 ns/day, 0.456 hours/ns, 609.757 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94023 | 0.94023 | 0.94023 | 0.0 | 57.33 Neigh | 0.15932 | 0.15932 | 0.15932 | 0.0 | 9.71 Comm | 0.014848 | 0.014848 | 0.014848 | 0.0 | 0.91 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.49439 | 0.49439 | 0.49439 | 0.0 | 30.15 Other | | 0.03116 | | | 1.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 837 ave 837 max 837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2336 ave 2336 max 2336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2336 Ave neighs/atom = 0.584 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.801286671014, Press = 75.3856239641842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.431 | 7.431 | 7.431 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 159.96921 159.96921 -0.90350819 -0.90350819 311.21918 311.21918 42204016 42204016 4.0572814 4.0572814 33000 162.25803 162.25803 -0.76733177 -0.76733177 315.38361 315.38361 49495753 49495753 3.5000899 3.5000899 Loop time of 1.53207 on 1 procs for 1000 steps with 4000 atoms Performance: 56.394 ns/day, 0.426 hours/ns, 652.712 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75972 | 0.75972 | 0.75972 | 0.0 | 49.59 Neigh | 0.13639 | 0.13639 | 0.13639 | 0.0 | 8.90 Comm | 0.02755 | 0.02755 | 0.02755 | 0.0 | 1.80 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.57091 | 0.57091 | 0.57091 | 0.0 | 37.26 Other | | 0.03746 | | | 2.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1948 ave 1948 max 1948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1948 Ave neighs/atom = 0.487 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.818001594444, Press = 72.837554005131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.597 | 7.597 | 7.597 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 162.25803 162.25803 -0.76733177 -0.76733177 315.38361 315.38361 49495753 49495753 3.5000899 3.5000899 34000 162.77155 162.77155 -0.58664126 -0.58664126 316.0275 316.0275 58013924 58013924 2.9946956 2.9946956 Loop time of 1.77389 on 1 procs for 1000 steps with 4000 atoms Performance: 48.707 ns/day, 0.493 hours/ns, 563.734 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0164 | 1.0164 | 1.0164 | 0.0 | 57.30 Neigh | 0.18021 | 0.18021 | 0.18021 | 0.0 | 10.16 Comm | 0.027424 | 0.027424 | 0.027424 | 0.0 | 1.55 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.48787 | 0.48787 | 0.48787 | 0.0 | 27.50 Other | | 0.0619 | | | 3.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 787 ave 787 max 787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1676 ave 1676 max 1676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1676 Ave neighs/atom = 0.419 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.825227801979, Press = 70.4452073128825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.777 | 7.777 | 7.777 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 162.77155 162.77155 -0.58664126 -0.58664126 316.0275 316.0275 58013924 58013924 2.9946956 2.9946956 35000 160.16447 160.16447 -0.46541929 -0.46541929 310.74942 310.74942 67973643 67973643 2.5198366 2.5198366 Loop time of 1.56502 on 1 procs for 1000 steps with 4000 atoms Performance: 55.207 ns/day, 0.435 hours/ns, 638.967 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82039 | 0.82039 | 0.82039 | 0.0 | 52.42 Neigh | 0.20044 | 0.20044 | 0.20044 | 0.0 | 12.81 Comm | 0.027098 | 0.027098 | 0.027098 | 0.0 | 1.73 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.49935 | 0.49935 | 0.49935 | 0.0 | 31.91 Other | | 0.0177 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 727 ave 727 max 727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1318 ave 1318 max 1318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1318 Ave neighs/atom = 0.3295 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.832171126196, Press = 68.1960004225722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.042 | 8.042 | 8.042 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 160.16447 160.16447 -0.46541929 -0.46541929 310.74942 310.74942 67973643 67973643 2.5198366 2.5198366 36000 163.94492 163.94492 -0.48143682 -0.48143682 318.09393 318.09393 79655084 79655084 2.2085195 2.2085195 Loop time of 1.61868 on 1 procs for 1000 steps with 4000 atoms Performance: 53.377 ns/day, 0.450 hours/ns, 617.787 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80932 | 0.80932 | 0.80932 | 0.0 | 50.00 Neigh | 0.18129 | 0.18129 | 0.18129 | 0.0 | 11.20 Comm | 0.027044 | 0.027044 | 0.027044 | 0.0 | 1.67 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.58333 | 0.58333 | 0.58333 | 0.0 | 36.04 Other | | 0.01764 | | | 1.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 690 ave 690 max 690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1112 ave 1112 max 1112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1112 Ave neighs/atom = 0.278 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.859802470318, Press = 66.0788692188577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.335 | 8.335 | 8.335 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 163.94492 163.94492 -0.48143682 -0.48143682 318.09393 318.09393 79655084 79655084 2.2085195 2.2085195 37000 161.91323 161.91323 -0.35807155 -0.35807155 313.92484 313.92484 93296115 93296115 1.8576991 1.8576991 Loop time of 1.5112 on 1 procs for 1000 steps with 4000 atoms Performance: 57.173 ns/day, 0.420 hours/ns, 661.725 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69158 | 0.69158 | 0.69158 | 0.0 | 45.76 Neigh | 0.22129 | 0.22129 | 0.22129 | 0.0 | 14.64 Comm | 0.013308 | 0.013308 | 0.013308 | 0.0 | 0.88 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.55538 | 0.55538 | 0.55538 | 0.0 | 36.75 Other | | 0.0296 | | | 1.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 657 ave 657 max 657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1010 ave 1010 max 1010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1010 Ave neighs/atom = 0.2525 Neighbor list builds = 44 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.860841236419, Press = 64.0827528152538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.658 | 8.658 | 8.658 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 161.91323 161.91323 -0.35807155 -0.35807155 313.92484 313.92484 93296115 93296115 1.8576991 1.8576991 38000 164.1 164.1 -0.36346766 -0.36346766 318.16573 318.16573 1.092096e+08 1.092096e+08 1.6049273 1.6049273 Loop time of 1.61919 on 1 procs for 1000 steps with 4000 atoms Performance: 53.360 ns/day, 0.450 hours/ns, 617.593 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8091 | 0.8091 | 0.8091 | 0.0 | 49.97 Neigh | 0.28089 | 0.28089 | 0.28089 | 0.0 | 17.35 Comm | 0.01328 | 0.01328 | 0.01328 | 0.0 | 0.82 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.48608 | 0.48608 | 0.48608 | 0.0 | 30.02 Other | | 0.02979 | | | 1.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 609 ave 609 max 609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 864 Ave neighs/atom = 0.216 Neighbor list builds = 46 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.85526146263, Press = 62.1983251731867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.106 | 9.106 | 9.106 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 164.1 164.1 -0.36346766 -0.36346766 318.16573 318.16573 1.092096e+08 1.092096e+08 1.6049273 1.6049273 39000 159.90145 159.90145 -0.25709646 -0.25709646 309.83756 309.83756 1.278525e+08 1.278525e+08 1.3367775 1.3367775 Loop time of 1.53604 on 1 procs for 1000 steps with 4000 atoms Performance: 56.249 ns/day, 0.427 hours/ns, 651.027 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79367 | 0.79367 | 0.79367 | 0.0 | 51.67 Neigh | 0.25414 | 0.25414 | 0.25414 | 0.0 | 16.55 Comm | 0.012887 | 0.012887 | 0.012887 | 0.0 | 0.84 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.45876 | 0.45876 | 0.45876 | 0.0 | 29.87 Other | | 0.01653 | | | 1.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788 ave 788 max 788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788 Ave neighs/atom = 0.197 Neighbor list builds = 48 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.859795135603, Press = 60.4171957846085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.502 | 9.502 | 9.502 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 159.90145 159.90145 -0.25709646 -0.25709646 309.83756 309.83756 1.278525e+08 1.278525e+08 1.3367775 1.3367775 40000 161.6436 161.6436 -0.16458956 -0.16458956 313.02891 313.02891 1.4956506e+08 1.4956506e+08 1.1605939 1.1605939 Loop time of 1.58125 on 1 procs for 1000 steps with 4000 atoms Performance: 54.640 ns/day, 0.439 hours/ns, 632.412 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79621 | 0.79621 | 0.79621 | 0.0 | 50.35 Neigh | 0.30235 | 0.30235 | 0.30235 | 0.0 | 19.12 Comm | 0.012425 | 0.012425 | 0.012425 | 0.0 | 0.79 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.4401 | 0.4401 | 0.4401 | 0.0 | 27.83 Other | | 0.03012 | | | 1.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702 ave 702 max 702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702 Ave neighs/atom = 0.1755 Neighbor list builds = 50 Dangerous builds = 0 if "${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: 0:03:35