# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.634428912401205*${_u_distance} variable latticeconst_converted equal 5.634428912401205*1 lattice fcc ${latticeconst_converted} lattice fcc 5.63442891240121 Lattice spacing in x,y,z = 5.63443 5.63443 5.63443 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (56.3443 56.3443 56.3443) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000771999 secs variable mass_converted equal 83.798*${_u_mass} variable mass_converted equal 83.798*1 kim_interactions Kr #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958MedCutoff_Kr__MO_984281096460_004 pair_coeff * * Kr #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 83.798 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 178875.026769171 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 178875.026769171/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 178875.026769171/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 178875.026769171/(1*1*${_u_distance}) variable V0_metal equal 178875.026769171/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 178875.026769171*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 178875.026769171 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 16.5 ghost atom cutoff = 16.5 binsize = 8.25, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 16.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -314.29412 -314.29412 -465.82667 -465.82667 293.15 293.15 178875.03 178875.03 904.84673 904.84673 1000 -154.04465 -154.04465 -295.26542 -295.26542 273.20115 273.20115 237757.31 237757.31 1185.0161 1185.0161 Loop time of 62.8995 on 1 procs for 1000 steps with 4000 atoms Performance: 1.374 ns/day, 17.472 hours/ns, 15.898 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.237 | 61.237 | 61.237 | 0.0 | 97.36 Neigh | 1.1334 | 1.1334 | 1.1334 | 0.0 | 1.80 Comm | 0.17997 | 0.17997 | 0.17997 | 0.0 | 0.29 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.32124 | 0.32124 | 0.32124 | 0.0 | 0.51 Other | | 0.02784 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10732 ave 10732 max 10732 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: 1.27083e+06 ave 1.27083e+06 max 1.27083e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1270834 Ave neighs/atom = 317.709 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -154.04465 -154.04465 -295.26542 -295.26542 273.20115 273.20115 237757.31 237757.31 1185.0161 1185.0161 2000 -75.278948 -75.278948 -225.09163 -225.09163 289.8228 289.8228 304868.75 304868.75 552.93489 552.93489 Loop time of 42.9717 on 1 procs for 1000 steps with 4000 atoms Performance: 2.011 ns/day, 11.937 hours/ns, 23.271 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.777 | 41.777 | 41.777 | 0.0 | 97.22 Neigh | 0.74719 | 0.74719 | 0.74719 | 0.0 | 1.74 Comm | 0.11643 | 0.11643 | 0.11643 | 0.0 | 0.27 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.30433 | 0.30433 | 0.30433 | 0.0 | 0.71 Other | | 0.02674 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 989532 ave 989532 max 989532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 989532 Ave neighs/atom = 247.383 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -75.278948 -75.278948 -225.09163 -225.09163 289.8228 289.8228 304868.75 304868.75 552.93489 552.93489 3000 -34.534261 -34.534261 -187.88412 -187.88412 296.6657 296.6657 363874.65 363874.65 319.83448 319.83448 Loop time of 47.8478 on 1 procs for 1000 steps with 4000 atoms Performance: 1.806 ns/day, 13.291 hours/ns, 20.900 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.389 | 46.389 | 46.389 | 0.0 | 96.95 Neigh | 0.87828 | 0.87828 | 0.87828 | 0.0 | 1.84 Comm | 0.09948 | 0.09948 | 0.09948 | 0.0 | 0.21 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.45462 | 0.45462 | 0.45462 | 0.0 | 0.95 Other | | 0.02637 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8666 ave 8666 max 8666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 831438 ave 831438 max 831438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 831438 Ave neighs/atom = 207.859 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -34.534261 -34.534261 -187.88412 -187.88412 296.6657 296.6657 363874.65 363874.65 319.83448 319.83448 4000 -10.252346 -10.252346 -161.42412 -161.42412 292.45204 292.45204 421211.06 421211.06 242.17158 242.17158 Loop time of 36.7919 on 1 procs for 1000 steps with 4000 atoms Performance: 2.348 ns/day, 10.220 hours/ns, 27.180 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.515 | 35.515 | 35.515 | 0.0 | 96.53 Neigh | 0.71777 | 0.71777 | 0.71777 | 0.0 | 1.95 Comm | 0.088892 | 0.088892 | 0.088892 | 0.0 | 0.24 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.42588 | 0.42588 | 0.42588 | 0.0 | 1.16 Other | | 0.04388 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 721302 ave 721302 max 721302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721302 Ave neighs/atom = 180.326 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10.252346 -10.252346 -161.42412 -161.42412 292.45204 292.45204 421211.06 421211.06 242.17158 242.17158 5000 10.011133 10.011133 -141.04656 -141.04656 292.23135 292.23135 484820.01 484820.01 213.31529 213.31529 Loop time of 23.8539 on 1 procs for 1000 steps with 4000 atoms Performance: 3.622 ns/day, 6.626 hours/ns, 41.922 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.129 | 23.129 | 23.129 | 0.0 | 96.96 Neigh | 0.34864 | 0.34864 | 0.34864 | 0.0 | 1.46 Comm | 0.08473 | 0.08473 | 0.08473 | 0.0 | 0.36 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.25266 | 0.25266 | 0.25266 | 0.0 | 1.06 Other | | 0.03841 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7657 ave 7657 max 7657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 623744 ave 623744 max 623744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623744 Ave neighs/atom = 155.936 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.460932125302, Press = 219.692854525408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 10.011133 10.011133 -141.04656 -141.04656 292.23135 292.23135 484820.01 484820.01 213.31529 213.31529 6000 27.758533 27.758533 -123.56517 -123.56517 292.74596 292.74596 556189.94 556189.94 184.17437 184.17437 Loop time of 19.9862 on 1 procs for 1000 steps with 4000 atoms Performance: 4.323 ns/day, 5.552 hours/ns, 50.034 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.179 | 19.179 | 19.179 | 0.0 | 95.96 Neigh | 0.41425 | 0.41425 | 0.41425 | 0.0 | 2.07 Comm | 0.066464 | 0.066464 | 0.066464 | 0.0 | 0.33 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.30246 | 0.30246 | 0.30246 | 0.0 | 1.51 Other | | 0.02415 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7225 ave 7225 max 7225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543110 ave 543110 max 543110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543110 Ave neighs/atom = 135.778 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.805343080335, Press = 192.285954863402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 27.758533 27.758533 -123.56517 -123.56517 292.74596 292.74596 556189.94 556189.94 184.17437 184.17437 7000 43.288947 43.288947 -109.11785 -109.11785 294.84128 294.84128 638164.72 638164.72 161.49327 161.49327 Loop time of 23.2448 on 1 procs for 1000 steps with 4000 atoms Performance: 3.717 ns/day, 6.457 hours/ns, 43.020 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.347 | 22.347 | 22.347 | 0.0 | 96.14 Neigh | 0.40435 | 0.40435 | 0.40435 | 0.0 | 1.74 Comm | 0.12492 | 0.12492 | 0.12492 | 0.0 | 0.54 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.30891 | 0.30891 | 0.30891 | 0.0 | 1.33 Other | | 0.05978 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6819 ave 6819 max 6819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 475156 ave 475156 max 475156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475156 Ave neighs/atom = 118.789 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.994587345177, Press = 179.346085181844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 43.288947 43.288947 -109.11785 -109.11785 294.84128 294.84128 638164.72 638164.72 161.49327 161.49327 8000 54.348799 54.348799 -96.405912 -96.405912 291.64521 291.64521 734685.94 734685.94 135.00887 135.00887 Loop time of 22.3877 on 1 procs for 1000 steps with 4000 atoms Performance: 3.859 ns/day, 6.219 hours/ns, 44.667 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.361 | 21.361 | 21.361 | 0.0 | 95.41 Neigh | 0.43841 | 0.43841 | 0.43841 | 0.0 | 1.96 Comm | 0.17629 | 0.17629 | 0.17629 | 0.0 | 0.79 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.35577 | 0.35577 | 0.35577 | 0.0 | 1.59 Other | | 0.05654 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6389 ave 6389 max 6389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 413444 ave 413444 max 413444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413444 Ave neighs/atom = 103.361 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.12206289981, Press = 170.330810863154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 54.348799 54.348799 -96.405912 -96.405912 291.64521 291.64521 734685.94 734685.94 135.00887 135.00887 9000 66.023996 66.023996 -84.444064 -84.444064 291.09066 291.09066 848451.51 848451.51 136.56058 136.56058 Loop time of 17.1934 on 1 procs for 1000 steps with 4000 atoms Performance: 5.025 ns/day, 4.776 hours/ns, 58.162 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.424 | 16.424 | 16.424 | 0.0 | 95.53 Neigh | 0.33155 | 0.33155 | 0.33155 | 0.0 | 1.93 Comm | 0.10212 | 0.10212 | 0.10212 | 0.0 | 0.59 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31195 | 0.31195 | 0.31195 | 0.0 | 1.81 Other | | 0.02344 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6062 ave 6062 max 6062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361418 ave 361418 max 361418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361418 Ave neighs/atom = 90.3545 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.103496721492, Press = 162.152374054652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 66.023996 66.023996 -84.444064 -84.444064 291.09066 291.09066 848451.51 848451.51 136.56058 136.56058 10000 77.593049 77.593049 -73.107846 -73.107846 291.5411 291.5411 985431.69 985431.69 114.94987 114.94987 Loop time of 15.6634 on 1 procs for 1000 steps with 4000 atoms Performance: 5.516 ns/day, 4.351 hours/ns, 63.843 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.812 | 14.812 | 14.812 | 0.0 | 94.56 Neigh | 0.30066 | 0.30066 | 0.30066 | 0.0 | 1.92 Comm | 0.11321 | 0.11321 | 0.11321 | 0.0 | 0.72 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.4141 | 0.4141 | 0.4141 | 0.0 | 2.64 Other | | 0.02333 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5697 ave 5697 max 5697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311840 ave 311840 max 311840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311840 Ave neighs/atom = 77.96 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.076568391653, Press = 155.351714546544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 77.593049 77.593049 -73.107846 -73.107846 291.5411 291.5411 985431.69 985431.69 114.94987 114.94987 11000 90.980798 90.980798 -63.87944 -63.87944 299.58763 299.58763 1142038 1142038 103.74383 103.74383 Loop time of 13.7176 on 1 procs for 1000 steps with 4000 atoms Performance: 6.298 ns/day, 3.810 hours/ns, 72.899 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.901 | 12.901 | 12.901 | 0.0 | 94.05 Neigh | 0.34126 | 0.34126 | 0.34126 | 0.0 | 2.49 Comm | 0.066232 | 0.066232 | 0.066232 | 0.0 | 0.48 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.38585 | 0.38585 | 0.38585 | 0.0 | 2.81 Other | | 0.02343 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5362 ave 5362 max 5362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269476 ave 269476 max 269476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269476 Ave neighs/atom = 67.369 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.147186066333, Press = 147.655532477405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 90.980798 90.980798 -63.87944 -63.87944 299.58763 299.58763 1142038 1142038 103.74383 103.74383 12000 93.30237 93.30237 -57.012448 -57.012448 290.79421 290.79421 1323694.6 1323694.6 87.843859 87.843859 Loop time of 10.5856 on 1 procs for 1000 steps with 4000 atoms Performance: 8.162 ns/day, 2.940 hours/ns, 94.468 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9046 | 9.9046 | 9.9046 | 0.0 | 93.57 Neigh | 0.26747 | 0.26747 | 0.26747 | 0.0 | 2.53 Comm | 0.068619 | 0.068619 | 0.068619 | 0.0 | 0.65 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.30896 | 0.30896 | 0.30896 | 0.0 | 2.92 Other | | 0.03591 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5014 ave 5014 max 5014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 232206 ave 232206 max 232206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232206 Ave neighs/atom = 58.0515 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.095223385852, Press = 140.128880703499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 93.30237 93.30237 -57.012448 -57.012448 290.79421 290.79421 1323694.6 1323694.6 87.843859 87.843859 13000 100.43182 100.43182 -49.344502 -49.344502 289.75244 289.75244 1538722 1538722 82.58963 82.58963 Loop time of 10.4319 on 1 procs for 1000 steps with 4000 atoms Performance: 8.282 ns/day, 2.898 hours/ns, 95.860 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6135 | 9.6135 | 9.6135 | 0.0 | 92.15 Neigh | 0.32392 | 0.32392 | 0.32392 | 0.0 | 3.11 Comm | 0.076375 | 0.076375 | 0.076375 | 0.0 | 0.73 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.39535 | 0.39535 | 0.39535 | 0.0 | 3.79 Other | | 0.02279 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4709 ave 4709 max 4709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 201140 ave 201140 max 201140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201140 Ave neighs/atom = 50.285 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.904586801331, Press = 133.304812426866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 100.43182 100.43182 -49.344502 -49.344502 289.75244 289.75244 1538722 1538722 82.58963 82.58963 14000 107.53854 107.53854 -43.452993 -43.452993 292.10336 292.10336 1802377.1 1802377.1 69.528093 69.528093 Loop time of 8.05272 on 1 procs for 1000 steps with 4000 atoms Performance: 10.729 ns/day, 2.237 hours/ns, 124.182 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4067 | 7.4067 | 7.4067 | 0.0 | 91.98 Neigh | 0.26047 | 0.26047 | 0.26047 | 0.0 | 3.23 Comm | 0.070714 | 0.070714 | 0.070714 | 0.0 | 0.88 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.27969 | 0.27969 | 0.27969 | 0.0 | 3.47 Other | | 0.03515 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4386 ave 4386 max 4386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172830 ave 172830 max 172830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172830 Ave neighs/atom = 43.2075 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.929890974107, Press = 127.375019242614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 107.53854 107.53854 -43.452993 -43.452993 292.10336 292.10336 1802377.1 1802377.1 69.528093 69.528093 15000 112.99535 112.99535 -37.059834 -37.059834 290.29193 290.29193 2108924.5 2108924.5 62.133371 62.133371 Loop time of 5.324 on 1 procs for 1000 steps with 4000 atoms Performance: 16.228 ns/day, 1.479 hours/ns, 187.829 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.869 | 4.869 | 4.869 | 0.0 | 91.45 Neigh | 0.16954 | 0.16954 | 0.16954 | 0.0 | 3.18 Comm | 0.041443 | 0.041443 | 0.041443 | 0.0 | 0.78 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.22302 | 0.22302 | 0.22302 | 0.0 | 4.19 Other | | 0.02095 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 147516 ave 147516 max 147516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147516 Ave neighs/atom = 36.879 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.876707177314, Press = 121.485689914481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 112.99535 112.99535 -37.059834 -37.059834 290.29193 290.29193 2108924.5 2108924.5 62.133371 62.133371 16000 118.90934 118.90934 -32.184349 -32.184349 292.30099 292.30099 2464138.2 2464138.2 53.838828 53.838828 Loop time of 5.61076 on 1 procs for 1000 steps with 4000 atoms Performance: 15.399 ns/day, 1.559 hours/ns, 178.229 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0293 | 5.0293 | 5.0293 | 0.0 | 89.64 Neigh | 0.21608 | 0.21608 | 0.21608 | 0.0 | 3.85 Comm | 0.038826 | 0.038826 | 0.038826 | 0.0 | 0.69 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.29295 | 0.29295 | 0.29295 | 0.0 | 5.22 Other | | 0.0336 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3872 ave 3872 max 3872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126718 ave 126718 max 126718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126718 Ave neighs/atom = 31.6795 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.746574369339, Press = 115.752954313486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 118.90934 118.90934 -32.184349 -32.184349 292.30099 292.30099 2464138.2 2464138.2 53.838828 53.838828 17000 122.53727 122.53727 -27.876136 -27.876136 290.98493 290.98493 2894105.9 2894105.9 48.212485 48.212485 Loop time of 4.90262 on 1 procs for 1000 steps with 4000 atoms Performance: 17.623 ns/day, 1.362 hours/ns, 203.973 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3743 | 4.3743 | 4.3743 | 0.0 | 89.22 Neigh | 0.17899 | 0.17899 | 0.17899 | 0.0 | 3.65 Comm | 0.05063 | 0.05063 | 0.05063 | 0.0 | 1.03 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.27806 | 0.27806 | 0.27806 | 0.0 | 5.67 Other | | 0.02062 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108722 ave 108722 max 108722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108722 Ave neighs/atom = 27.1805 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.889227760935, Press = 110.500294076771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.24 | 10.24 | 10.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 122.53727 122.53727 -27.876136 -27.876136 290.98493 290.98493 2894105.9 2894105.9 48.212485 48.212485 18000 128.26086 128.26086 -23.569633 -23.569633 293.72639 293.72639 3400327.2 3400327.2 42.158963 42.158963 Loop time of 4.73665 on 1 procs for 1000 steps with 4000 atoms Performance: 18.241 ns/day, 1.316 hours/ns, 211.119 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1006 | 4.1006 | 4.1006 | 0.0 | 86.57 Neigh | 0.21126 | 0.21126 | 0.21126 | 0.0 | 4.46 Comm | 0.035582 | 0.035582 | 0.035582 | 0.0 | 0.75 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.34289 | 0.34289 | 0.34289 | 0.0 | 7.24 Other | | 0.04625 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92994 ave 92994 max 92994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92994 Ave neighs/atom = 23.2485 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.937338059255, Press = 105.521447105327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.25 | 10.25 | 10.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 128.26086 128.26086 -23.569633 -23.569633 293.72639 293.72639 3400327.2 3400327.2 42.158963 42.158963 19000 132.04787 132.04787 -20.137957 -20.137957 294.41379 294.41379 3996514.5 3996514.5 37.71881 37.71881 Loop time of 4.33888 on 1 procs for 1000 steps with 4000 atoms Performance: 19.913 ns/day, 1.205 hours/ns, 230.474 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7215 | 3.7215 | 3.7215 | 0.0 | 85.77 Neigh | 0.22015 | 0.22015 | 0.22015 | 0.0 | 5.07 Comm | 0.045165 | 0.045165 | 0.045165 | 0.0 | 1.04 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.30532 | 0.30532 | 0.30532 | 0.0 | 7.04 Other | | 0.04667 | | | 1.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3243 ave 3243 max 3243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79580 ave 79580 max 79580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79580 Ave neighs/atom = 19.895 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.922665345938, Press = 100.797359057265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.25 | 10.25 | 10.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 132.04787 132.04787 -20.137957 -20.137957 294.41379 294.41379 3996514.5 3996514.5 37.71881 37.71881 20000 133.29061 133.29061 -17.640949 -17.640949 291.98733 291.98733 4706019.6 4706019.6 30.628873 30.628873 Loop time of 4.22891 on 1 procs for 1000 steps with 4000 atoms Performance: 20.431 ns/day, 1.175 hours/ns, 236.468 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5562 | 3.5562 | 3.5562 | 0.0 | 84.09 Neigh | 0.22264 | 0.22264 | 0.22264 | 0.0 | 5.26 Comm | 0.039714 | 0.039714 | 0.039714 | 0.0 | 0.94 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.39037 | 0.39037 | 0.39037 | 0.0 | 9.23 Other | | 0.0199 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3086 ave 3086 max 3086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67666 ave 67666 max 67666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67666 Ave neighs/atom = 16.9165 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.934519696205, Press = 96.3709947504638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 133.29061 133.29061 -17.640949 -17.640949 291.98733 291.98733 4706019.6 4706019.6 30.628873 30.628873 21000 134.78565 134.78565 -15.549152 -15.549152 290.83287 290.83287 5538478.4 5538478.4 25.982578 25.982578 Loop time of 3.9947 on 1 procs for 1000 steps with 4000 atoms Performance: 21.629 ns/day, 1.110 hours/ns, 250.332 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3412 | 3.3412 | 3.3412 | 0.0 | 83.64 Neigh | 0.20747 | 0.20747 | 0.20747 | 0.0 | 5.19 Comm | 0.033009 | 0.033009 | 0.033009 | 0.0 | 0.83 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.37964 | 0.37964 | 0.37964 | 0.0 | 9.50 Other | | 0.03332 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2909 ave 2909 max 2909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57244 ave 57244 max 57244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57244 Ave neighs/atom = 14.311 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.953726678808, Press = 92.1820809642988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.27 | 10.27 | 10.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 134.78565 134.78565 -15.549152 -15.549152 290.83287 290.83287 5538478.4 5538478.4 25.982578 25.982578 22000 138.5322 138.5322 -12.634149 -12.634149 292.44155 292.44155 6526645 6526645 23.809932 23.809932 Loop time of 2.8138 on 1 procs for 1000 steps with 4000 atoms Performance: 30.706 ns/day, 0.782 hours/ns, 355.392 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3453 | 2.3453 | 2.3453 | 0.0 | 83.35 Neigh | 0.14457 | 0.14457 | 0.14457 | 0.0 | 5.14 Comm | 0.054563 | 0.054563 | 0.054563 | 0.0 | 1.94 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.24926 | 0.24926 | 0.24926 | 0.0 | 8.86 Other | | 0.02008 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2748 ave 2748 max 2748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48744 ave 48744 max 48744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48744 Ave neighs/atom = 12.186 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.984032844131, Press = 88.259781003281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.28 | 10.28 | 10.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 138.5322 138.5322 -12.634149 -12.634149 292.44155 292.44155 6526645 6526645 23.809932 23.809932 23000 141.85942 141.85942 -11.221667 -11.221667 296.14574 296.14574 7689975.9 7689975.9 19.795814 19.795814 Loop time of 2.31802 on 1 procs for 1000 steps with 4000 atoms Performance: 37.273 ns/day, 0.644 hours/ns, 431.403 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8693 | 1.8693 | 1.8693 | 0.0 | 80.64 Neigh | 0.15297 | 0.15297 | 0.15297 | 0.0 | 6.60 Comm | 0.045006 | 0.045006 | 0.045006 | 0.0 | 1.94 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.22992 | 0.22992 | 0.22992 | 0.0 | 9.92 Other | | 0.02078 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41384 ave 41384 max 41384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41384 Ave neighs/atom = 10.346 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.991973568356, Press = 84.567428746111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.29 | 10.29 | 10.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 141.85942 141.85942 -11.221667 -11.221667 296.14574 296.14574 7689975.9 7689975.9 19.795814 19.795814 24000 141.74299 141.74299 -9.2538517 -9.2538517 292.11363 292.11363 9066811.9 9066811.9 17.139059 17.139059 Loop time of 2.10087 on 1 procs for 1000 steps with 4000 atoms Performance: 41.126 ns/day, 0.584 hours/ns, 475.993 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6992 | 1.6992 | 1.6992 | 0.0 | 80.88 Neigh | 0.12131 | 0.12131 | 0.12131 | 0.0 | 5.77 Comm | 0.029132 | 0.029132 | 0.029132 | 0.0 | 1.39 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23152 | 0.23152 | 0.23152 | 0.0 | 11.02 Other | | 0.01961 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2431 ave 2431 max 2431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35262 ave 35262 max 35262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35262 Ave neighs/atom = 8.8155 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.926371241393, Press = 81.1050758917592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.31 | 10.31 | 10.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 141.74299 141.74299 -9.2538517 -9.2538517 292.11363 292.11363 9066811.9 9066811.9 17.139059 17.139059 25000 142.14915 142.14915 -7.9866201 -7.9866201 290.44783 290.44783 10683228 10683228 14.72909 14.72909 Loop time of 2.27822 on 1 procs for 1000 steps with 4000 atoms Performance: 37.924 ns/day, 0.633 hours/ns, 438.939 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7712 | 1.7712 | 1.7712 | 0.0 | 77.74 Neigh | 0.12847 | 0.12847 | 0.12847 | 0.0 | 5.64 Comm | 0.053294 | 0.053294 | 0.053294 | 0.0 | 2.34 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.29337 | 0.29337 | 0.29337 | 0.0 | 12.88 Other | | 0.03189 | | | 1.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2294 ave 2294 max 2294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29744 ave 29744 max 29744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29744 Ave neighs/atom = 7.436 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.868274564416, Press = 77.8476006574418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.32 | 10.32 | 10.32 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 142.14915 142.14915 -7.9866201 -7.9866201 290.44783 290.44783 10683228 10683228 14.72909 14.72909 26000 145.63642 145.63642 -6.68064 -6.68064 294.66769 294.66769 12590783 12590783 12.499591 12.499591 Loop time of 2.4866 on 1 procs for 1000 steps with 4000 atoms Performance: 34.746 ns/day, 0.691 hours/ns, 402.155 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.794 | 1.794 | 1.794 | 0.0 | 72.15 Neigh | 0.16356 | 0.16356 | 0.16356 | 0.0 | 6.58 Comm | 0.025978 | 0.025978 | 0.025978 | 0.0 | 1.04 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.43465 | 0.43465 | 0.43465 | 0.0 | 17.48 Other | | 0.06836 | | | 2.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2121 ave 2121 max 2121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 6.319 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.829403691512, Press = 74.7933008748146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.34 | 10.34 | 10.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 145.63642 145.63642 -6.68064 -6.68064 294.66769 294.66769 12590783 12590783 12.499591 12.499591 27000 148.2162 148.2162 -5.7167158 -5.7167158 297.79367 297.79367 14848494 14848494 10.852368 10.852368 Loop time of 1.70344 on 1 procs for 1000 steps with 4000 atoms Performance: 50.721 ns/day, 0.473 hours/ns, 587.046 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2505 | 1.2505 | 1.2505 | 0.0 | 73.41 Neigh | 0.093938 | 0.093938 | 0.093938 | 0.0 | 5.51 Comm | 0.025681 | 0.025681 | 0.025681 | 0.0 | 1.51 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.28892 | 0.28892 | 0.28892 | 0.0 | 16.96 Other | | 0.04436 | | | 2.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2004 ave 2004 max 2004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21392 ave 21392 max 21392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21392 Ave neighs/atom = 5.348 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.878618269282, Press = 71.9297549668193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.36 | 10.36 | 10.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 148.2162 148.2162 -5.7167158 -5.7167158 297.79367 297.79367 14848494 14848494 10.852368 10.852368 28000 142.85302 142.85302 -4.6989453 -4.6989453 285.44928 285.44928 17494836 17494836 8.6715457 8.6715457 Loop time of 1.6367 on 1 procs for 1000 steps with 4000 atoms Performance: 52.789 ns/day, 0.455 hours/ns, 610.986 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.197 | 1.197 | 1.197 | 0.0 | 73.13 Neigh | 0.10894 | 0.10894 | 0.10894 | 0.0 | 6.66 Comm | 0.024201 | 0.024201 | 0.024201 | 0.0 | 1.48 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.2757 | 0.2757 | 0.2757 | 0.0 | 16.84 Other | | 0.03085 | | | 1.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1894 ave 1894 max 1894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18254 ave 18254 max 18254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18254 Ave neighs/atom = 4.5635 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.865134482765, Press = 69.2371319711126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.39 | 10.39 | 10.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 142.85302 142.85302 -4.6989453 -4.6989453 285.44928 285.44928 17494836 17494836 8.6715457 8.6715457 29000 147.20606 147.20606 -4.1858618 -4.1858618 292.87794 292.87794 20609287 20609287 7.6075604 7.6075604 Loop time of 1.22511 on 1 procs for 1000 steps with 4000 atoms Performance: 70.524 ns/day, 0.340 hours/ns, 816.255 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88696 | 0.88696 | 0.88696 | 0.0 | 72.40 Neigh | 0.079883 | 0.079883 | 0.079883 | 0.0 | 6.52 Comm | 0.021897 | 0.021897 | 0.021897 | 0.0 | 1.79 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.21937 | 0.21937 | 0.21937 | 0.0 | 17.91 Other | | 0.01695 | | | 1.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1785 ave 1785 max 1785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15376 ave 15376 max 15376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15376 Ave neighs/atom = 3.844 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.838231331877, Press = 66.7089863250596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.42 | 10.42 | 10.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 147.20606 147.20606 -4.1858618 -4.1858618 292.87794 292.87794 20609287 20609287 7.6075604 7.6075604 30000 147.25855 147.25855 -3.7724562 -3.7724562 292.17972 292.17972 24296676 24296676 6.4826076 6.4826076 Loop time of 1.25973 on 1 procs for 1000 steps with 4000 atoms Performance: 68.586 ns/day, 0.350 hours/ns, 793.823 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90256 | 0.90256 | 0.90256 | 0.0 | 71.65 Neigh | 0.08195 | 0.08195 | 0.08195 | 0.0 | 6.51 Comm | 0.022816 | 0.022816 | 0.022816 | 0.0 | 1.81 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23416 | 0.23416 | 0.23416 | 0.0 | 18.59 Other | | 0.01819 | | | 1.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13046 ave 13046 max 13046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13046 Ave neighs/atom = 3.2615 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.858930379895, Press = 64.3352483667666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.46 | 10.46 | 10.46 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 147.25855 147.25855 -3.7724562 -3.7724562 292.17972 292.17972 24296676 24296676 6.4826076 6.4826076 31000 149.31456 149.31456 -3.3909361 -3.3909361 295.41913 295.41913 28605218 28605218 5.5789547 5.5789547 Loop time of 1.21011 on 1 procs for 1000 steps with 4000 atoms Performance: 71.399 ns/day, 0.336 hours/ns, 826.374 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86355 | 0.86355 | 0.86355 | 0.0 | 71.36 Neigh | 0.076632 | 0.076632 | 0.076632 | 0.0 | 6.33 Comm | 0.021282 | 0.021282 | 0.021282 | 0.0 | 1.76 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23134 | 0.23134 | 0.23134 | 0.0 | 19.12 Other | | 0.01727 | | | 1.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1587 ave 1587 max 1587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11188 ave 11188 max 11188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11188 Ave neighs/atom = 2.797 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.830221470816, Press = 62.1005192781996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 149.31456 149.31456 -3.3909361 -3.3909361 295.41913 295.41913 28605218 28605218 5.5789547 5.5789547 32000 145.73518 145.73518 -2.6680813 -2.6680813 287.09617 287.09617 33670849 33670849 4.6027775 4.6027775 Loop time of 1.0473 on 1 procs for 1000 steps with 4000 atoms Performance: 82.498 ns/day, 0.291 hours/ns, 954.834 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70451 | 0.70451 | 0.70451 | 0.0 | 67.27 Neigh | 0.086746 | 0.086746 | 0.086746 | 0.0 | 8.28 Comm | 0.019437 | 0.019437 | 0.019437 | 0.0 | 1.86 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.22037 | 0.22037 | 0.22037 | 0.0 | 21.04 Other | | 0.01619 | | | 1.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1459 ave 1459 max 1459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9538 ave 9538 max 9538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9538 Ave neighs/atom = 2.3845 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.838678122976, Press = 59.9976954001581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.54 | 10.54 | 10.54 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 145.73518 145.73518 -2.6680813 -2.6680813 287.09617 287.09617 33670849 33670849 4.6027775 4.6027775 33000 144.90035 144.90035 -2.4948401 -2.4948401 285.146 285.146 39613590 39613590 3.946545 3.946545 Loop time of 0.997085 on 1 procs for 1000 steps with 4000 atoms Performance: 86.653 ns/day, 0.277 hours/ns, 1002.923 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65801 | 0.65801 | 0.65801 | 0.0 | 65.99 Neigh | 0.078229 | 0.078229 | 0.078229 | 0.0 | 7.85 Comm | 0.019238 | 0.019238 | 0.019238 | 0.0 | 1.93 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22509 | 0.22509 | 0.22509 | 0.0 | 22.58 Other | | 0.01648 | | | 1.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1373 ave 1373 max 1373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8088 ave 8088 max 8088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8088 Ave neighs/atom = 2.022 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.793538651371, Press = 58.0173263522581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.59 | 10.59 | 10.59 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 144.90035 144.90035 -2.4948401 -2.4948401 285.146 285.146 39613590 39613590 3.946545 3.946545 34000 149.95681 149.95681 -2.3135357 -2.3135357 294.57731 294.57731 46611828 46611828 3.4305579 3.4305579 Loop time of 0.991527 on 1 procs for 1000 steps with 4000 atoms Performance: 87.138 ns/day, 0.275 hours/ns, 1008.545 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62639 | 0.62639 | 0.62639 | 0.0 | 63.17 Neigh | 0.091975 | 0.091975 | 0.091975 | 0.0 | 9.28 Comm | 0.018692 | 0.018692 | 0.018692 | 0.0 | 1.89 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23818 | 0.23818 | 0.23818 | 0.0 | 24.02 Other | | 0.01626 | | | 1.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1306 ave 1306 max 1306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6858 ave 6858 max 6858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6858 Ave neighs/atom = 1.7145 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.805915702383, Press = 56.1515724800716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.64 | 10.64 | 10.64 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 149.95681 149.95681 -2.3135357 -2.3135357 294.57731 294.57731 46611828 46611828 3.4305579 3.4305579 35000 150.69265 150.69265 -1.8894 -1.8894 295.18032 295.18032 54826857 54826857 2.9242986 2.9242986 Loop time of 0.982764 on 1 procs for 1000 steps with 4000 atoms Performance: 87.915 ns/day, 0.273 hours/ns, 1017.538 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61442 | 0.61442 | 0.61442 | 0.0 | 62.52 Neigh | 0.085717 | 0.085717 | 0.085717 | 0.0 | 8.72 Comm | 0.019705 | 0.019705 | 0.019705 | 0.0 | 2.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.24554 | 0.24554 | 0.24554 | 0.0 | 24.98 Other | | 0.01734 | | | 1.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1207 ave 1207 max 1207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5862 ave 5862 max 5862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5862 Ave neighs/atom = 1.4655 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.814794690016, Press = 54.3912509592452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.73 | 10.73 | 10.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 150.69265 150.69265 -1.8894 -1.8894 295.18032 295.18032 54826857 54826857 2.9242986 2.9242986 36000 149.79316 149.79316 -1.5526501 -1.5526501 292.78874 292.78874 64460574 64460574 2.4707867 2.4707867 Loop time of 0.828282 on 1 procs for 1000 steps with 4000 atoms Performance: 104.312 ns/day, 0.230 hours/ns, 1207.318 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50883 | 0.50883 | 0.50883 | 0.0 | 61.43 Neigh | 0.072738 | 0.072738 | 0.072738 | 0.0 | 8.78 Comm | 0.016047 | 0.016047 | 0.016047 | 0.0 | 1.94 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.21571 | 0.21571 | 0.21571 | 0.0 | 26.04 Other | | 0.0149 | | | 1.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1122 ave 1122 max 1122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4946 ave 4946 max 4946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4946 Ave neighs/atom = 1.2365 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.824101179402, Press = 52.7288613314475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.79 | 10.79 | 10.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 149.79316 149.79316 -1.5526501 -1.5526501 292.78874 292.78874 64460574 64460574 2.4707867 2.4707867 37000 149.0028 149.0028 -1.3505307 -1.3505307 290.86871 290.86871 75796250 75796250 2.0965611 2.0965611 Loop time of 0.873744 on 1 procs for 1000 steps with 4000 atoms Performance: 98.885 ns/day, 0.243 hours/ns, 1144.500 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52611 | 0.52611 | 0.52611 | 0.0 | 60.21 Neigh | 0.082418 | 0.082418 | 0.082418 | 0.0 | 9.43 Comm | 0.017113 | 0.017113 | 0.017113 | 0.0 | 1.96 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.23142 | 0.23142 | 0.23142 | 0.0 | 26.49 Other | | 0.01664 | | | 1.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1042 ave 1042 max 1042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4264 Ave neighs/atom = 1.066 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.840759802566, Press = 51.1579109767592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 149.0028 149.0028 -1.3505307 -1.3505307 290.86871 290.86871 75796250 75796250 2.0965611 2.0965611 38000 150.02483 150.02483 -1.3334726 -1.3334726 292.81291 292.81291 89098612 89098612 1.8053411 1.8053411 Loop time of 0.856036 on 1 procs for 1000 steps with 4000 atoms Performance: 100.930 ns/day, 0.238 hours/ns, 1168.175 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50332 | 0.50332 | 0.50332 | 0.0 | 58.80 Neigh | 0.08353 | 0.08353 | 0.08353 | 0.0 | 9.76 Comm | 0.016208 | 0.016208 | 0.016208 | 0.0 | 1.89 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23656 | 0.23656 | 0.23656 | 0.0 | 27.63 Other | | 0.01638 | | | 1.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 993 ave 993 max 993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3632 ave 3632 max 3632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3632 Ave neighs/atom = 0.908 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.839694288471, Press = 49.6716029191261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.02 | 11.02 | 11.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 150.02483 150.02483 -1.3334726 -1.3334726 292.81291 292.81291 89098612 89098612 1.8053411 1.8053411 39000 149.53964 149.53964 -1.031707 -1.031707 291.29048 291.29048 1.0466807e+08 1.0466807e+08 1.5262519 1.5262519 Loop time of 0.817698 on 1 procs for 1000 steps with 4000 atoms Performance: 105.662 ns/day, 0.227 hours/ns, 1222.945 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46892 | 0.46892 | 0.46892 | 0.0 | 57.35 Neigh | 0.087342 | 0.087342 | 0.087342 | 0.0 | 10.68 Comm | 0.015683 | 0.015683 | 0.015683 | 0.0 | 1.92 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22988 | 0.22988 | 0.22988 | 0.0 | 28.11 Other | | 0.01583 | | | 1.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 947 ave 947 max 947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3066 ave 3066 max 3066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3066 Ave neighs/atom = 0.7665 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.812428675658, Press = 48.263750989178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.15 | 11.15 | 11.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 149.53964 149.53964 -1.031707 -1.031707 291.29048 291.29048 1.0466807e+08 1.0466807e+08 1.5262519 1.5262519 40000 149.7625 149.7625 -0.82925437 -0.82925437 291.32997 291.32997 1.2287645e+08 1.2287645e+08 1.308447 1.308447 Loop time of 0.76202 on 1 procs for 1000 steps with 4000 atoms Performance: 113.383 ns/day, 0.212 hours/ns, 1312.302 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42136 | 0.42136 | 0.42136 | 0.0 | 55.30 Neigh | 0.08608 | 0.08608 | 0.08608 | 0.0 | 11.30 Comm | 0.01516 | 0.01516 | 0.01516 | 0.0 | 1.99 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22444 | 0.22444 | 0.22444 | 0.0 | 29.45 Other | | 0.01494 | | | 1.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 894 ave 894 max 894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2682 ave 2682 max 2682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2682 Ave neighs/atom = 0.6705 Neighbor list builds = 44 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.781330544609, Press = 46.9289736119045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.29 | 11.29 | 11.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 149.7625 149.7625 -0.82925437 -0.82925437 291.32997 291.32997 1.2287645e+08 1.2287645e+08 1.308447 1.308447 41000 150.68203 150.68203 -0.67527997 -0.67527997 292.81098 292.81098 1.4423763e+08 1.4423763e+08 1.1150625 1.1150625 Loop time of 0.724921 on 1 procs for 1000 steps with 4000 atoms Performance: 119.185 ns/day, 0.201 hours/ns, 1379.461 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38981 | 0.38981 | 0.38981 | 0.0 | 53.77 Neigh | 0.089929 | 0.089929 | 0.089929 | 0.0 | 12.41 Comm | 0.014095 | 0.014095 | 0.014095 | 0.0 | 1.94 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.21724 | 0.21724 | 0.21724 | 0.0 | 29.97 Other | | 0.01382 | | | 1.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 841 ave 841 max 841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2294 ave 2294 max 2294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2294 Ave neighs/atom = 0.5735 Neighbor list builds = 47 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.759978167941, Press = 45.6624333403764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.45 | 11.45 | 11.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 150.68203 150.68203 -0.67527997 -0.67527997 292.81098 292.81098 1.4423763e+08 1.4423763e+08 1.1150625 1.1150625 42000 153.8857 153.8857 -0.68416749 -0.68416749 299.0259 299.0259 1.6936713e+08 1.6936713e+08 0.97107426 0.97107426 Loop time of 0.631754 on 1 procs for 1000 steps with 4000 atoms Performance: 136.762 ns/day, 0.175 hours/ns, 1582.894 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33154 | 0.33154 | 0.33154 | 0.0 | 52.48 Neigh | 0.081777 | 0.081777 | 0.081777 | 0.0 | 12.94 Comm | 0.012284 | 0.012284 | 0.012284 | 0.0 | 1.94 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.19463 | 0.19463 | 0.19463 | 0.0 | 30.81 Other | | 0.01148 | | | 1.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 805 ave 805 max 805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1948 ave 1948 max 1948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1948 Ave neighs/atom = 0.487 Neighbor list builds = 49 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.795984561642, Press = 44.4595422481175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.68 | 11.68 | 11.68 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 153.8857 153.8857 -0.68416749 -0.68416749 299.0259 299.0259 1.6936713e+08 1.6936713e+08 0.97107426 0.97107426 43000 150.38101 150.38101 -0.54604851 -0.54604851 291.97863 291.97863 1.9877016e+08 1.9877016e+08 0.80531348 0.80531348 Loop time of 0.73459 on 1 procs for 1000 steps with 4000 atoms Performance: 117.617 ns/day, 0.204 hours/ns, 1361.303 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37495 | 0.37495 | 0.37495 | 0.0 | 51.04 Neigh | 0.10623 | 0.10623 | 0.10623 | 0.0 | 14.46 Comm | 0.014566 | 0.014566 | 0.014566 | 0.0 | 1.98 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.22435 | 0.22435 | 0.22435 | 0.0 | 30.54 Other | | 0.01444 | | | 1.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 764 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1620 Ave neighs/atom = 0.405 Neighbor list builds = 52 Dangerous builds = 0 if "${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 198770155.069468 A^3 has become larger than 178875026.769171 A^3. Aborting calculation. Total wall time: 0:06:59