# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.164724573493004*${_u_distance} variable latticeconst_converted equal 6.164724573493004*1 lattice fcc ${latticeconst_converted} lattice fcc 6.164724573493 Lattice spacing in x,y,z = 6.16472 6.16472 6.16472 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (61.6472 61.6472 61.6472) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000845909 secs variable mass_converted equal 131.293*${_u_mass} variable mass_converted equal 131.293*1 kim_interactions Xe #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Xe__MO_648694198005_004 pair_coeff * * Xe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 131.293 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 234283.138936338 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 234283.138936338/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 234283.138936338/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 234283.138936338/(1*1*${_u_distance}) variable V0_metal equal 234283.138936338/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 234283.138936338*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 234283.138936338 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 12.8 ghost atom cutoff = 12.8 binsize = 6.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -486.15443 -486.15443 -617.01053 -617.01053 253.15 253.15 234283.14 234283.14 596.5846 596.5846 1000 -329.46535 -329.46535 -452.44611 -452.44611 237.91462 237.91462 287787.76 287787.76 455.39011 455.39011 Loop time of 23.1241 on 1 procs for 1000 steps with 4000 atoms Performance: 3.736 ns/day, 6.423 hours/ns, 43.245 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.276 | 22.276 | 22.276 | 0.0 | 96.33 Neigh | 0.35779 | 0.35779 | 0.35779 | 0.0 | 1.55 Comm | 0.12827 | 0.12827 | 0.12827 | 0.0 | 0.55 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.3292 | 0.3292 | 0.3292 | 0.0 | 1.42 Other | | 0.03276 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6400 ave 6400 max 6400 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: 504690 ave 504690 max 504690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 504690 Ave neighs/atom = 126.172 Neighbor list builds = 9 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.484 | 5.484 | 5.484 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -329.46535 -329.46535 -452.44611 -452.44611 237.91462 237.91462 287787.76 287787.76 455.39011 455.39011 2000 -238.23377 -238.23377 -369.41858 -369.41858 253.7859 253.7859 341146.78 341146.78 143.54963 143.54963 Loop time of 17.4514 on 1 procs for 1000 steps with 4000 atoms Performance: 4.951 ns/day, 4.848 hours/ns, 57.302 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.742 | 16.742 | 16.742 | 0.0 | 95.94 Neigh | 0.28814 | 0.28814 | 0.28814 | 0.0 | 1.65 Comm | 0.076253 | 0.076253 | 0.076253 | 0.0 | 0.44 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.3186 | 0.3186 | 0.3186 | 0.0 | 1.83 Other | | 0.02607 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 410324 ave 410324 max 410324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410324 Ave neighs/atom = 102.581 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.484 | 5.484 | 5.484 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -238.23377 -238.23377 -369.41858 -369.41858 253.7859 253.7859 341146.78 341146.78 143.54963 143.54963 3000 -197.64055 -197.64055 -329.47979 -329.47979 255.05196 255.05196 377993.75 377993.75 86.439772 86.439772 Loop time of 18.5253 on 1 procs for 1000 steps with 4000 atoms Performance: 4.664 ns/day, 5.146 hours/ns, 53.980 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.807 | 17.807 | 17.807 | 0.0 | 96.12 Neigh | 0.18987 | 0.18987 | 0.18987 | 0.0 | 1.02 Comm | 0.10489 | 0.10489 | 0.10489 | 0.0 | 0.57 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.3966 | 0.3966 | 0.3966 | 0.0 | 2.14 Other | | 0.02651 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6001 ave 6001 max 6001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371422 ave 371422 max 371422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371422 Ave neighs/atom = 92.8555 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.487 | 5.487 | 5.487 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -197.64055 -197.64055 -329.47979 -329.47979 255.05196 255.05196 377993.75 377993.75 86.439772 86.439772 4000 -175.59251 -175.59251 -306.20085 -306.20085 252.67068 252.67068 404928.87 404928.87 41.061664 41.061664 Loop time of 18.3392 on 1 procs for 1000 steps with 4000 atoms Performance: 4.711 ns/day, 5.094 hours/ns, 54.528 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.456 | 17.456 | 17.456 | 0.0 | 95.18 Neigh | 0.21892 | 0.21892 | 0.21892 | 0.0 | 1.19 Comm | 0.14614 | 0.14614 | 0.14614 | 0.0 | 0.80 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.49241 | 0.49241 | 0.49241 | 0.0 | 2.68 Other | | 0.02607 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 346412 ave 346412 max 346412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346412 Ave neighs/atom = 86.603 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.487 | 5.487 | 5.487 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -175.59251 -175.59251 -306.20085 -306.20085 252.67068 252.67068 404928.87 404928.87 41.061664 41.061664 5000 -165.49914 -165.49914 -295.53549 -295.53549 251.56414 251.56414 420667.9 420667.9 13.385291 13.385291 Loop time of 13.6515 on 1 procs for 1000 steps with 4000 atoms Performance: 6.329 ns/day, 3.792 hours/ns, 73.252 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.042 | 13.042 | 13.042 | 0.0 | 95.54 Neigh | 0.16161 | 0.16161 | 0.16161 | 0.0 | 1.18 Comm | 0.075861 | 0.075861 | 0.075861 | 0.0 | 0.56 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.34585 | 0.34585 | 0.34585 | 0.0 | 2.53 Other | | 0.02603 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5747 ave 5747 max 5747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332388 ave 332388 max 332388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332388 Ave neighs/atom = 83.097 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.002454211453, Press = 11.9707558147861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.487 | 5.487 | 5.487 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -165.49914 -165.49914 -295.53549 -295.53549 251.56414 251.56414 420667.9 420667.9 13.385291 13.385291 6000 -149.01966 -149.01966 -281.81397 -281.81397 256.89961 256.89961 441056.63 441056.63 -2.0150387 -2.0150387 Loop time of 24.0344 on 1 procs for 1000 steps with 4000 atoms Performance: 3.595 ns/day, 6.676 hours/ns, 41.607 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.932 | 22.932 | 22.932 | 0.0 | 95.41 Neigh | 0.32536 | 0.32536 | 0.32536 | 0.0 | 1.35 Comm | 0.12685 | 0.12685 | 0.12685 | 0.0 | 0.53 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.62363 | 0.62363 | 0.62363 | 0.0 | 2.59 Other | | 0.02682 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5698 ave 5698 max 5698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316036 ave 316036 max 316036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316036 Ave neighs/atom = 79.009 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.152693228993, Press = 24.0559398678256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.487 | 5.487 | 5.487 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -149.01966 -149.01966 -281.81397 -281.81397 256.89961 256.89961 441056.63 441056.63 -2.0150387 -2.0150387 7000 -142.31566 -142.31566 -274.05336 -274.05336 254.85552 254.85552 455967.65 455967.65 9.88305 9.88305 Loop time of 14.048 on 1 procs for 1000 steps with 4000 atoms Performance: 6.150 ns/day, 3.902 hours/ns, 71.185 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.371 | 13.371 | 13.371 | 0.0 | 95.18 Neigh | 0.21013 | 0.21013 | 0.21013 | 0.0 | 1.50 Comm | 0.057791 | 0.057791 | 0.057791 | 0.0 | 0.41 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.38275 | 0.38275 | 0.38275 | 0.0 | 2.72 Other | | 0.02629 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5604 ave 5604 max 5604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307304 ave 307304 max 307304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307304 Ave neighs/atom = 76.826 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.250438946934, Press = 20.1538555811971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -142.31566 -142.31566 -274.05336 -274.05336 254.85552 254.85552 455967.65 455967.65 9.88305 9.88305 8000 -136.98913 -136.98913 -265.03859 -265.03859 247.72037 247.72037 470434.02 470434.02 11.00089 11.00089 Loop time of 12.2988 on 1 procs for 1000 steps with 4000 atoms Performance: 7.025 ns/day, 3.416 hours/ns, 81.308 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.765 | 11.765 | 11.765 | 0.0 | 95.66 Neigh | 0.1106 | 0.1106 | 0.1106 | 0.0 | 0.90 Comm | 0.069744 | 0.069744 | 0.069744 | 0.0 | 0.57 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.31858 | 0.31858 | 0.31858 | 0.0 | 2.59 Other | | 0.0347 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5488 ave 5488 max 5488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296588 ave 296588 max 296588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296588 Ave neighs/atom = 74.147 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.124779338606, Press = 16.9783948567728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -136.98913 -136.98913 -265.03859 -265.03859 247.72037 247.72037 470434.02 470434.02 11.00089 11.00089 9000 -127.45644 -127.45644 -257.44465 -257.44465 251.471 251.471 485964.69 485964.69 -13.595826 -13.595826 Loop time of 12.9635 on 1 procs for 1000 steps with 4000 atoms Performance: 6.665 ns/day, 3.601 hours/ns, 77.140 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.417 | 12.417 | 12.417 | 0.0 | 95.79 Neigh | 0.12336 | 0.12336 | 0.12336 | 0.0 | 0.95 Comm | 0.069691 | 0.069691 | 0.069691 | 0.0 | 0.54 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.31475 | 0.31475 | 0.31475 | 0.0 | 2.43 Other | | 0.03822 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288962 ave 288962 max 288962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288962 Ave neighs/atom = 72.2405 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.088623113323, Press = 15.2167447862842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -127.45644 -127.45644 -257.44465 -257.44465 251.471 251.471 485964.69 485964.69 -13.595826 -13.595826 10000 -119.66673 -119.66673 -248.04189 -248.04189 248.35044 248.35044 503342.57 503342.57 -0.79612856 -0.79612856 Loop time of 12.4008 on 1 procs for 1000 steps with 4000 atoms Performance: 6.967 ns/day, 3.445 hours/ns, 80.640 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.743 | 11.743 | 11.743 | 0.0 | 94.70 Neigh | 0.13601 | 0.13601 | 0.13601 | 0.0 | 1.10 Comm | 0.054972 | 0.054972 | 0.054972 | 0.0 | 0.44 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.44025 | 0.44025 | 0.44025 | 0.0 | 3.55 Other | | 0.02626 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5361 ave 5361 max 5361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279444 ave 279444 max 279444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279444 Ave neighs/atom = 69.861 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.077847483618, Press = 14.3428221828624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -119.66673 -119.66673 -248.04189 -248.04189 248.35044 248.35044 503342.57 503342.57 -0.79612856 -0.79612856 11000 -112.2908 -112.2908 -245.51535 -245.51535 257.73193 257.73193 510140.98 510140.98 1.4420734 1.4420734 Loop time of 11.4897 on 1 procs for 1000 steps with 4000 atoms Performance: 7.520 ns/day, 3.192 hours/ns, 87.034 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.97 | 10.97 | 10.97 | 0.0 | 95.47 Neigh | 0.097546 | 0.097546 | 0.097546 | 0.0 | 0.85 Comm | 0.076092 | 0.076092 | 0.076092 | 0.0 | 0.66 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.31956 | 0.31956 | 0.31956 | 0.0 | 2.78 Other | | 0.02684 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5286 ave 5286 max 5286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276006 ave 276006 max 276006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276006 Ave neighs/atom = 69.0015 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.132794025169, Press = 12.6650301276043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -112.2908 -112.2908 -245.51535 -245.51535 257.73193 257.73193 510140.98 510140.98 1.4420734 1.4420734 12000 -113.40713 -113.40713 -242.21158 -242.21158 249.18094 249.18094 521144.98 521144.98 2.0969525 2.0969525 Loop time of 20.7616 on 1 procs for 1000 steps with 4000 atoms Performance: 4.162 ns/day, 5.767 hours/ns, 48.166 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.863 | 19.863 | 19.863 | 0.0 | 95.67 Neigh | 0.2447 | 0.2447 | 0.2447 | 0.0 | 1.18 Comm | 0.11358 | 0.11358 | 0.11358 | 0.0 | 0.55 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.49141 | 0.49141 | 0.49141 | 0.0 | 2.37 Other | | 0.04911 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5209 ave 5209 max 5209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270538 ave 270538 max 270538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270538 Ave neighs/atom = 67.6345 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.116804959846, Press = 11.8556855090708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -113.40713 -113.40713 -242.21158 -242.21158 249.18094 249.18094 521144.98 521144.98 2.0969525 2.0969525 13000 -106.25829 -106.25829 -237.28062 -237.28062 253.47159 253.47159 535227.29 535227.29 6.0506629 6.0506629 Loop time of 14.583 on 1 procs for 1000 steps with 4000 atoms Performance: 5.925 ns/day, 4.051 hours/ns, 68.573 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.834 | 13.834 | 13.834 | 0.0 | 94.86 Neigh | 0.17304 | 0.17304 | 0.17304 | 0.0 | 1.19 Comm | 0.055898 | 0.055898 | 0.055898 | 0.0 | 0.38 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.48006 | 0.48006 | 0.48006 | 0.0 | 3.29 Other | | 0.03993 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5113 ave 5113 max 5113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262318 ave 262318 max 262318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262318 Ave neighs/atom = 65.5795 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.979778523986, Press = 10.6538511441908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -106.25829 -106.25829 -237.28062 -237.28062 253.47159 253.47159 535227.29 535227.29 6.0506629 6.0506629 14000 -103.97024 -103.97024 -232.88069 -232.88069 249.38601 249.38601 547278.35 547278.35 3.5075812 3.5075812 Loop time of 11.0319 on 1 procs for 1000 steps with 4000 atoms Performance: 7.832 ns/day, 3.064 hours/ns, 90.647 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.374 | 10.374 | 10.374 | 0.0 | 94.04 Neigh | 0.10128 | 0.10128 | 0.10128 | 0.0 | 0.92 Comm | 0.069517 | 0.069517 | 0.069517 | 0.0 | 0.63 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.44721 | 0.44721 | 0.44721 | 0.0 | 4.05 Other | | 0.03958 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 257514 ave 257514 max 257514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257514 Ave neighs/atom = 64.3785 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.968000058264, Press = 10.1857026091972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -103.97024 -103.97024 -232.88069 -232.88069 249.38601 249.38601 547278.35 547278.35 3.5075812 3.5075812 15000 -100.78407 -100.78407 -231.03043 -231.03043 251.97043 251.97043 551868.56 551868.56 31.226291 31.226291 Loop time of 9.81454 on 1 procs for 1000 steps with 4000 atoms Performance: 8.803 ns/day, 2.726 hours/ns, 101.890 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3452 | 9.3452 | 9.3452 | 0.0 | 95.22 Neigh | 0.095482 | 0.095482 | 0.095482 | 0.0 | 0.97 Comm | 0.052217 | 0.052217 | 0.052217 | 0.0 | 0.53 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.29581 | 0.29581 | 0.29581 | 0.0 | 3.01 Other | | 0.02583 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255986 ave 255986 max 255986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255986 Ave neighs/atom = 63.9965 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.872490384358, Press = 9.16435404187172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -100.78407 -100.78407 -231.03043 -231.03043 251.97043 251.97043 551868.56 551868.56 31.226291 31.226291 16000 -95.518376 -95.518376 -224.29795 -224.29795 249.13281 249.13281 569625.74 569625.74 11.145562 11.145562 Loop time of 8.49562 on 1 procs for 1000 steps with 4000 atoms Performance: 10.170 ns/day, 2.360 hours/ns, 117.708 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0716 | 8.0716 | 8.0716 | 0.0 | 95.01 Neigh | 0.095494 | 0.095494 | 0.095494 | 0.0 | 1.12 Comm | 0.051962 | 0.051962 | 0.051962 | 0.0 | 0.61 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.25063 | 0.25063 | 0.25063 | 0.0 | 2.95 Other | | 0.02587 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5016 ave 5016 max 5016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248194 ave 248194 max 248194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248194 Ave neighs/atom = 62.0485 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.758693077161, Press = 8.85549541404661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -95.518376 -95.518376 -224.29795 -224.29795 249.13281 249.13281 569625.74 569625.74 11.145562 11.145562 17000 -87.12256 -87.12256 -217.3638 -217.3638 251.9605 251.9605 593102.8 593102.8 1.8056689 1.8056689 Loop time of 10.0455 on 1 procs for 1000 steps with 4000 atoms Performance: 8.601 ns/day, 2.790 hours/ns, 99.547 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5126 | 9.5126 | 9.5126 | 0.0 | 94.70 Neigh | 0.12255 | 0.12255 | 0.12255 | 0.0 | 1.22 Comm | 0.077263 | 0.077263 | 0.077263 | 0.0 | 0.77 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.28756 | 0.28756 | 0.28756 | 0.0 | 2.86 Other | | 0.04544 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4890 ave 4890 max 4890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240248 ave 240248 max 240248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240248 Ave neighs/atom = 60.062 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.862202308858, Press = 9.09287101677957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.495 | 5.495 | 5.495 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -87.12256 -87.12256 -217.3638 -217.3638 251.9605 251.9605 593102.8 593102.8 1.8056689 1.8056689 18000 -81.939078 -81.939078 -213.61487 -213.61487 254.73576 254.73576 607162.35 607162.35 11.746204 11.746204 Loop time of 8.38861 on 1 procs for 1000 steps with 4000 atoms Performance: 10.300 ns/day, 2.330 hours/ns, 119.209 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9422 | 7.9422 | 7.9422 | 0.0 | 94.68 Neigh | 0.09967 | 0.09967 | 0.09967 | 0.0 | 1.19 Comm | 0.050634 | 0.050634 | 0.050634 | 0.0 | 0.60 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.27043 | 0.27043 | 0.27043 | 0.0 | 3.22 Other | | 0.02568 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 234800 ave 234800 max 234800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234800 Ave neighs/atom = 58.7 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.836740627419, Press = 8.71890110929102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.495 | 5.495 | 5.495 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -81.939078 -81.939078 -213.61487 -213.61487 254.73576 254.73576 607162.35 607162.35 11.746204 11.746204 19000 -75.409152 -75.409152 -206.424 -206.424 253.45711 253.45711 629549.28 629549.28 14.453423 14.453423 Loop time of 8.3188 on 1 procs for 1000 steps with 4000 atoms Performance: 10.386 ns/day, 2.311 hours/ns, 120.210 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8407 | 7.8407 | 7.8407 | 0.0 | 94.25 Neigh | 0.10115 | 0.10115 | 0.10115 | 0.0 | 1.22 Comm | 0.07582 | 0.07582 | 0.07582 | 0.0 | 0.91 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.27567 | 0.27567 | 0.27567 | 0.0 | 3.31 Other | | 0.02545 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4776 ave 4776 max 4776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226998 ave 226998 max 226998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226998 Ave neighs/atom = 56.7495 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.90057448497, Press = 8.62296036642835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.495 | 5.495 | 5.495 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -75.409152 -75.409152 -206.424 -206.424 253.45711 253.45711 629549.28 629549.28 14.453423 14.453423 20000 -67.796562 -67.796562 -198.63685 -198.63685 253.11941 253.11941 658192.71 658192.71 17.260608 17.260608 Loop time of 9.50832 on 1 procs for 1000 steps with 4000 atoms Performance: 9.087 ns/day, 2.641 hours/ns, 105.171 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9937 | 8.9937 | 8.9937 | 0.0 | 94.59 Neigh | 0.13747 | 0.13747 | 0.13747 | 0.0 | 1.45 Comm | 0.049489 | 0.049489 | 0.049489 | 0.0 | 0.52 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.3026 | 0.3026 | 0.3026 | 0.0 | 3.18 Other | | 0.02498 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217650 ave 217650 max 217650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217650 Ave neighs/atom = 54.4125 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.807982153149, Press = 8.88506400879083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.495 | 5.495 | 5.495 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -67.796562 -67.796562 -198.63685 -198.63685 253.11941 253.11941 658192.71 658192.71 17.260608 17.260608 21000 -62.552436 -62.552436 -192.09926 -192.09926 250.61712 250.61712 691226.46 691226.46 12.309157 12.309157 Loop time of 7.04481 on 1 procs for 1000 steps with 4000 atoms Performance: 12.264 ns/day, 1.957 hours/ns, 141.948 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6186 | 6.6186 | 6.6186 | 0.0 | 93.95 Neigh | 0.10166 | 0.10166 | 0.10166 | 0.0 | 1.44 Comm | 0.04893 | 0.04893 | 0.04893 | 0.0 | 0.69 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.24983 | 0.24983 | 0.24983 | 0.0 | 3.55 Other | | 0.02579 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4641 ave 4641 max 4641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 208216 ave 208216 max 208216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208216 Ave neighs/atom = 52.054 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.875106499863, Press = 9.27086496548846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.495 | 5.495 | 5.495 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -62.552436 -62.552436 -192.09926 -192.09926 250.61712 250.61712 691226.46 691226.46 12.309157 12.309157 22000 -55.07011 -55.07011 -185.60943 -185.60943 252.53716 252.53716 726526.32 726526.32 19.884888 19.884888 Loop time of 6.83421 on 1 procs for 1000 steps with 4000 atoms Performance: 12.642 ns/day, 1.898 hours/ns, 146.323 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4032 | 6.4032 | 6.4032 | 0.0 | 93.69 Neigh | 0.10379 | 0.10379 | 0.10379 | 0.0 | 1.52 Comm | 0.048657 | 0.048657 | 0.048657 | 0.0 | 0.71 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.25305 | 0.25305 | 0.25305 | 0.0 | 3.70 Other | | 0.02547 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4583 ave 4583 max 4583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 200358 ave 200358 max 200358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200358 Ave neighs/atom = 50.0895 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.877802206883, Press = 9.59213260851585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.499 | 5.499 | 5.499 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -55.07011 -55.07011 -185.60943 -185.60943 252.53716 252.53716 726526.32 726526.32 19.884888 19.884888 23000 -45.64215 -45.64215 -176.21646 -176.21646 252.60485 252.60485 776112.64 776112.64 26.68248 26.68248 Loop time of 6.54023 on 1 procs for 1000 steps with 4000 atoms Performance: 13.211 ns/day, 1.817 hours/ns, 152.900 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1125 | 6.1125 | 6.1125 | 0.0 | 93.46 Neigh | 0.10303 | 0.10303 | 0.10303 | 0.0 | 1.58 Comm | 0.047867 | 0.047867 | 0.047867 | 0.0 | 0.73 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.25149 | 0.25149 | 0.25149 | 0.0 | 3.85 Other | | 0.02531 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4433 ave 4433 max 4433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 188116 ave 188116 max 188116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188116 Ave neighs/atom = 47.029 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.957276276202, Press = 10.2872329261681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.499 | 5.499 | 5.499 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -45.64215 -45.64215 -176.21646 -176.21646 252.60485 252.60485 776112.64 776112.64 26.68248 26.68248 24000 -39.14129 -39.14129 -170.15981 -170.15981 253.46422 253.46422 816739.97 816739.97 15.330643 15.330643 Loop time of 6.15323 on 1 procs for 1000 steps with 4000 atoms Performance: 14.041 ns/day, 1.709 hours/ns, 162.516 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7416 | 5.7416 | 5.7416 | 0.0 | 93.31 Neigh | 0.088469 | 0.088469 | 0.088469 | 0.0 | 1.44 Comm | 0.045621 | 0.045621 | 0.045621 | 0.0 | 0.74 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.2523 | 0.2523 | 0.2523 | 0.0 | 4.10 Other | | 0.02515 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180486 ave 180486 max 180486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180486 Ave neighs/atom = 45.1215 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.933520966644, Press = 10.5066104997565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.499 | 5.499 | 5.499 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -39.14129 -39.14129 -170.15981 -170.15981 253.46422 253.46422 816739.97 816739.97 15.330643 15.330643 25000 -30.163105 -30.163105 -161.8335 -161.8335 254.7253 254.7253 865347.51 865347.51 15.763242 15.763242 Loop time of 5.93275 on 1 procs for 1000 steps with 4000 atoms Performance: 14.563 ns/day, 1.648 hours/ns, 168.556 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5225 | 5.5225 | 5.5225 | 0.0 | 93.09 Neigh | 0.090105 | 0.090105 | 0.090105 | 0.0 | 1.52 Comm | 0.045149 | 0.045149 | 0.045149 | 0.0 | 0.76 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.25017 | 0.25017 | 0.25017 | 0.0 | 4.22 Other | | 0.02474 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172048 ave 172048 max 172048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172048 Ave neighs/atom = 43.012 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.960076367469, Press = 10.7581865642742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.499 | 5.499 | 5.499 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -30.163105 -30.163105 -161.8335 -161.8335 254.7253 254.7253 865347.51 865347.51 15.763242 15.763242 26000 -23.064595 -23.064595 -153.40268 -153.40268 252.14787 252.14787 933072.9 933072.9 19.851739 19.851739 Loop time of 5.80644 on 1 procs for 1000 steps with 4000 atoms Performance: 14.880 ns/day, 1.613 hours/ns, 172.223 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3824 | 5.3824 | 5.3824 | 0.0 | 92.70 Neigh | 0.097419 | 0.097419 | 0.097419 | 0.0 | 1.68 Comm | 0.04496 | 0.04496 | 0.04496 | 0.0 | 0.77 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.25633 | 0.25633 | 0.25633 | 0.0 | 4.41 Other | | 0.02528 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 161906 ave 161906 max 161906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161906 Ave neighs/atom = 40.4765 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.982168835469, Press = 11.4124048373437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.504 | 5.504 | 5.504 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -23.064595 -23.064595 -153.40268 -153.40268 252.14787 252.14787 933072.9 933072.9 19.851739 19.851739 27000 -16.862 -16.862 -146.20844 -146.20844 250.22946 250.22946 1009350.9 1009350.9 26.216424 26.216424 Loop time of 5.40808 on 1 procs for 1000 steps with 4000 atoms Performance: 15.976 ns/day, 1.502 hours/ns, 184.909 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9965 | 4.9965 | 4.9965 | 0.0 | 92.39 Neigh | 0.094023 | 0.094023 | 0.094023 | 0.0 | 1.74 Comm | 0.043298 | 0.043298 | 0.043298 | 0.0 | 0.80 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.24953 | 0.24953 | 0.24953 | 0.0 | 4.61 Other | | 0.02465 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4061 ave 4061 max 4061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151630 ave 151630 max 151630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151630 Ave neighs/atom = 37.9075 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.945006002937, Press = 11.9833573521437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.504 | 5.504 | 5.504 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16.862 -16.862 -146.20844 -146.20844 250.22946 250.22946 1009350.9 1009350.9 26.216424 26.216424 28000 -5.4220408 -5.4220408 -135.06095 -135.06095 250.79525 250.79525 1115410.7 1115410.7 35.276947 35.276947 Loop time of 5.11122 on 1 procs for 1000 steps with 4000 atoms Performance: 16.904 ns/day, 1.420 hours/ns, 195.648 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6933 | 4.6933 | 4.6933 | 0.0 | 91.82 Neigh | 0.1001 | 0.1001 | 0.1001 | 0.0 | 1.96 Comm | 0.042867 | 0.042867 | 0.042867 | 0.0 | 0.84 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.25044 | 0.25044 | 0.25044 | 0.0 | 4.90 Other | | 0.02449 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3895 ave 3895 max 3895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139422 ave 139422 max 139422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139422 Ave neighs/atom = 34.8555 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.985268301001, Press = 12.9375409519929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.509 | 5.509 | 5.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -5.4220408 -5.4220408 -135.06095 -135.06095 250.79525 250.79525 1115410.7 1115410.7 35.276947 35.276947 29000 5.8449145 5.8449145 -126.43373 -126.43373 255.902 255.902 1233585.5 1233585.5 27.376586 27.376586 Loop time of 4.55066 on 1 procs for 1000 steps with 4000 atoms Performance: 18.986 ns/day, 1.264 hours/ns, 219.748 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1535 | 4.1535 | 4.1535 | 0.0 | 91.27 Neigh | 0.093528 | 0.093528 | 0.093528 | 0.0 | 2.06 Comm | 0.039657 | 0.039657 | 0.039657 | 0.0 | 0.87 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.2409 | 0.2409 | 0.2409 | 0.0 | 5.29 Other | | 0.02302 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127926 ave 127926 max 127926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127926 Ave neighs/atom = 31.9815 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.993514082198, Press = 13.6712846584972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.509 | 5.509 | 5.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 5.8449145 5.8449145 -126.43373 -126.43373 255.902 255.902 1233585.5 1233585.5 27.376586 27.376586 30000 10.235455 10.235455 -118.70182 -118.70182 249.4379 249.4379 1362044.3 1362044.3 28.05465 28.05465 Loop time of 4.48321 on 1 procs for 1000 steps with 4000 atoms Performance: 19.272 ns/day, 1.245 hours/ns, 223.055 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0769 | 4.0769 | 4.0769 | 0.0 | 90.94 Neigh | 0.092161 | 0.092161 | 0.092161 | 0.0 | 2.06 Comm | 0.039227 | 0.039227 | 0.039227 | 0.0 | 0.87 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.25085 | 0.25085 | 0.25085 | 0.0 | 5.60 Other | | 0.02402 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3536 ave 3536 max 3536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117906 ave 117906 max 117906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117906 Ave neighs/atom = 29.4765 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.948585978377, Press = 14.2440930374448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.515 | 5.515 | 5.515 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 10.235455 10.235455 -118.70182 -118.70182 249.4379 249.4379 1362044.3 1362044.3 28.05465 28.05465 31000 22.78948 22.78948 -108.66764 -108.66764 254.31271 254.31271 1533580.9 1533580.9 38.662222 38.662222 Loop time of 3.94194 on 1 procs for 1000 steps with 4000 atoms Performance: 21.918 ns/day, 1.095 hours/ns, 253.682 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5441 | 3.5441 | 3.5441 | 0.0 | 89.91 Neigh | 0.10173 | 0.10173 | 0.10173 | 0.0 | 2.58 Comm | 0.036402 | 0.036402 | 0.036402 | 0.0 | 0.92 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.23753 | 0.23753 | 0.23753 | 0.0 | 6.03 Other | | 0.02211 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3468 ave 3468 max 3468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106672 ave 106672 max 106672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106672 Ave neighs/atom = 26.668 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.928655735295, Press = 15.025443659643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.521 | 5.521 | 5.521 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 22.78948 22.78948 -108.66764 -108.66764 254.31271 254.31271 1533580.9 1533580.9 38.662222 38.662222 32000 34.877661 34.877661 -98.552855 -98.552855 258.13038 258.13038 1742534.9 1742534.9 37.437916 37.437916 Loop time of 3.63366 on 1 procs for 1000 steps with 4000 atoms Performance: 23.778 ns/day, 1.009 hours/ns, 275.205 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.24 | 3.24 | 3.24 | 0.0 | 89.17 Neigh | 0.095177 | 0.095177 | 0.095177 | 0.0 | 2.62 Comm | 0.034986 | 0.034986 | 0.034986 | 0.0 | 0.96 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.24138 | 0.24138 | 0.24138 | 0.0 | 6.64 Other | | 0.02203 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97074 ave 97074 max 97074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97074 Ave neighs/atom = 24.2685 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.945281262732, Press = 15.7702767376157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.521 | 5.521 | 5.521 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 34.877661 34.877661 -98.552855 -98.552855 258.13038 258.13038 1742534.9 1742534.9 37.437916 37.437916 33000 40.288398 40.288398 -91.114473 -91.114473 254.20776 254.20776 1978243.5 1978243.5 30.819909 30.819909 Loop time of 3.48735 on 1 procs for 1000 steps with 4000 atoms Performance: 24.775 ns/day, 0.969 hours/ns, 286.751 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.09 | 3.09 | 3.09 | 0.0 | 88.60 Neigh | 0.10128 | 0.10128 | 0.10128 | 0.0 | 2.90 Comm | 0.034785 | 0.034785 | 0.034785 | 0.0 | 1.00 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.2389 | 0.2389 | 0.2389 | 0.0 | 6.85 Other | | 0.0224 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 87680 ave 87680 max 87680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87680 Ave neighs/atom = 21.92 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.958788474636, Press = 16.3279856214654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.528 | 5.528 | 5.528 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 40.288398 40.288398 -91.114473 -91.114473 254.20776 254.20776 1978243.5 1978243.5 30.819909 30.819909 34000 47.745407 47.745407 -82.969068 -82.969068 252.87601 252.87601 2264094 2264094 29.739897 29.739897 Loop time of 3.07928 on 1 procs for 1000 steps with 4000 atoms Performance: 28.059 ns/day, 0.855 hours/ns, 324.751 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6992 | 2.6992 | 2.6992 | 0.0 | 87.66 Neigh | 0.096017 | 0.096017 | 0.096017 | 0.0 | 3.12 Comm | 0.032019 | 0.032019 | 0.032019 | 0.0 | 1.04 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.2311 | 0.2311 | 0.2311 | 0.0 | 7.50 Other | | 0.0209 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3013 ave 3013 max 3013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78262 ave 78262 max 78262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78262 Ave neighs/atom = 19.5655 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.963144960933, Press = 16.8415105871304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.535 | 5.535 | 5.535 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 47.745407 47.745407 -82.969068 -82.969068 252.87601 252.87601 2264094 2264094 29.739897 29.739897 35000 54.182621 54.182621 -74.574025 -74.574025 249.08846 249.08846 2599661.2 2599661.2 30.344176 30.344176 Loop time of 2.88109 on 1 procs for 1000 steps with 4000 atoms Performance: 29.989 ns/day, 0.800 hours/ns, 347.091 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5034 | 2.5034 | 2.5034 | 0.0 | 86.89 Neigh | 0.089596 | 0.089596 | 0.089596 | 0.0 | 3.11 Comm | 0.031462 | 0.031462 | 0.031462 | 0.0 | 1.09 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.23546 | 0.23546 | 0.23546 | 0.0 | 8.17 Other | | 0.02112 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2882 ave 2882 max 2882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70248 ave 70248 max 70248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70248 Ave neighs/atom = 17.562 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.974771098361, Press = 17.2547701051822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.544 | 5.544 | 5.544 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 54.182621 54.182621 -74.574025 -74.574025 249.08846 249.08846 2599661.2 2599661.2 30.344176 30.344176 36000 64.161753 64.161753 -68.199358 -68.199358 256.06154 256.06154 3001403.1 3001403.1 25.487026 25.487026 Loop time of 2.62126 on 1 procs for 1000 steps with 4000 atoms Performance: 32.961 ns/day, 0.728 hours/ns, 381.496 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2469 | 2.2469 | 2.2469 | 0.0 | 85.72 Neigh | 0.090425 | 0.090425 | 0.090425 | 0.0 | 3.45 Comm | 0.029881 | 0.029881 | 0.029881 | 0.0 | 1.14 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.23299 | 0.23299 | 0.23299 | 0.0 | 8.89 Other | | 0.02103 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2765 ave 2765 max 2765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62034 ave 62034 max 62034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62034 Ave neighs/atom = 15.5085 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.984675512823, Press = 17.5919054327657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.552 | 5.552 | 5.552 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 64.161753 64.161753 -68.199358 -68.199358 256.06154 256.06154 3001403.1 3001403.1 25.487026 25.487026 37000 67.442072 67.442072 -60.83338 -60.83338 248.15756 248.15756 3483446.3 3483446.3 23.56765 23.56765 Loop time of 2.44205 on 1 procs for 1000 steps with 4000 atoms Performance: 35.380 ns/day, 0.678 hours/ns, 409.492 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0651 | 2.0651 | 2.0651 | 0.0 | 84.56 Neigh | 0.093309 | 0.093309 | 0.093309 | 0.0 | 3.82 Comm | 0.02968 | 0.02968 | 0.02968 | 0.0 | 1.22 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23341 | 0.23341 | 0.23341 | 0.0 | 9.56 Other | | 0.02052 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54358 ave 54358 max 54358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54358 Ave neighs/atom = 13.5895 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.995280394039, Press = 17.8516359964683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.561 | 5.561 | 5.561 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 67.442072 67.442072 -60.83338 -60.83338 248.15756 248.15756 3483446.3 3483446.3 23.56765 23.56765 38000 76.995106 76.995106 -53.572076 -53.572076 252.59107 252.59107 4041200.6 4041200.6 21.088515 21.088515 Loop time of 2.3271 on 1 procs for 1000 steps with 4000 atoms Performance: 37.128 ns/day, 0.646 hours/ns, 429.719 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9445 | 1.9445 | 1.9445 | 0.0 | 83.56 Neigh | 0.089835 | 0.089835 | 0.089835 | 0.0 | 3.86 Comm | 0.031873 | 0.031873 | 0.031873 | 0.0 | 1.37 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.23982 | 0.23982 | 0.23982 | 0.0 | 10.31 Other | | 0.02105 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2486 ave 2486 max 2486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47928 ave 47928 max 47928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47928 Ave neighs/atom = 11.982 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.933967864891, Press = 18.0038869172086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.571 | 5.571 | 5.571 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 76.995106 76.995106 -53.572076 -53.572076 252.59107 252.59107 4041200.6 4041200.6 21.088515 21.088515 39000 82.7431 82.7431 -47.789053 -47.789053 252.5233 252.5233 4718539 4718539 20.676219 20.676219 Loop time of 2.14651 on 1 procs for 1000 steps with 4000 atoms Performance: 40.251 ns/day, 0.596 hours/ns, 465.872 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7601 | 1.7601 | 1.7601 | 0.0 | 82.00 Neigh | 0.084509 | 0.084509 | 0.084509 | 0.0 | 3.94 Comm | 0.027762 | 0.027762 | 0.027762 | 0.0 | 1.29 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.25368 | 0.25368 | 0.25368 | 0.0 | 11.82 Other | | 0.02045 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41788 ave 41788 max 41788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41788 Ave neighs/atom = 10.447 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.961422872611, Press = 18.1055572398178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.593 | 5.593 | 5.593 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 82.7431 82.7431 -47.789053 -47.789053 252.5233 252.5233 4718539 4718539 20.676219 20.676219 40000 89.000044 89.000044 -42.308214 -42.308214 254.02473 254.02473 5534409.4 5534409.4 18.248295 18.248295 Loop time of 1.88131 on 1 procs for 1000 steps with 4000 atoms Performance: 45.925 ns/day, 0.523 hours/ns, 531.545 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5217 | 1.5217 | 1.5217 | 0.0 | 80.89 Neigh | 0.082881 | 0.082881 | 0.082881 | 0.0 | 4.41 Comm | 0.026402 | 0.026402 | 0.026402 | 0.0 | 1.40 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23077 | 0.23077 | 0.23077 | 0.0 | 12.27 Other | | 0.0195 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36466 ave 36466 max 36466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36466 Ave neighs/atom = 9.1165 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.974493116042, Press = 18.1517262410968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.606 | 5.606 | 5.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 89.000044 89.000044 -42.308214 -42.308214 254.02473 254.02473 5534409.4 5534409.4 18.248295 18.248295 41000 94.652451 94.652451 -37.087948 -37.087948 254.86074 254.86074 6483690.2 6483690.2 16.181951 16.181951 Loop time of 1.72922 on 1 procs for 1000 steps with 4000 atoms Performance: 49.965 ns/day, 0.480 hours/ns, 578.297 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3847 | 1.3847 | 1.3847 | 0.0 | 80.08 Neigh | 0.072781 | 0.072781 | 0.072781 | 0.0 | 4.21 Comm | 0.024463 | 0.024463 | 0.024463 | 0.0 | 1.41 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.22838 | 0.22838 | 0.22838 | 0.0 | 13.21 Other | | 0.01887 | | | 1.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2048 ave 2048 max 2048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32014 ave 32014 max 32014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32014 Ave neighs/atom = 8.0035 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.96453380968, Press = 18.1188744001568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.632 | 5.632 | 5.632 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 94.652451 94.652451 -37.087948 -37.087948 254.86074 254.86074 6483690.2 6483690.2 16.181951 16.181951 42000 97.131142 97.131142 -32.327715 -32.327715 250.44694 250.44694 7626371.7 7626371.7 14.127208 14.127208 Loop time of 1.60995 on 1 procs for 1000 steps with 4000 atoms Performance: 53.666 ns/day, 0.447 hours/ns, 621.137 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2642 | 1.2642 | 1.2642 | 0.0 | 78.52 Neigh | 0.071804 | 0.071804 | 0.071804 | 0.0 | 4.46 Comm | 0.023042 | 0.023042 | 0.023042 | 0.0 | 1.43 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.23154 | 0.23154 | 0.23154 | 0.0 | 14.38 Other | | 0.01931 | | | 1.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1898 ave 1898 max 1898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27930 ave 27930 max 27930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27930 Ave neighs/atom = 6.9825 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.959309657682, Press = 18.042735229633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.646 | 5.646 | 5.646 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 97.131142 97.131142 -32.327715 -32.327715 250.44694 250.44694 7626371.7 7626371.7 14.127208 14.127208 43000 102.77057 102.77057 -28.460276 -28.460276 253.87497 253.87497 8966074.5 8966074.5 11.94007 11.94007 Loop time of 1.53703 on 1 procs for 1000 steps with 4000 atoms Performance: 56.212 ns/day, 0.427 hours/ns, 650.605 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1838 | 1.1838 | 1.1838 | 0.0 | 77.02 Neigh | 0.074955 | 0.074955 | 0.074955 | 0.0 | 4.88 Comm | 0.022205 | 0.022205 | 0.022205 | 0.0 | 1.44 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.2362 | 0.2362 | 0.2362 | 0.0 | 15.37 Other | | 0.01979 | | | 1.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1764 ave 1764 max 1764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23814 ave 23814 max 23814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23814 Ave neighs/atom = 5.9535 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.939178168251, Press = 17.9156090846772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.678 | 5.678 | 5.678 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 102.77057 102.77057 -28.460276 -28.460276 253.87497 253.87497 8966074.5 8966074.5 11.94007 11.94007 44000 106.79 106.79 -25.425381 -25.425381 255.77961 255.77961 10559305 10559305 10.912296 10.912296 Loop time of 1.45886 on 1 procs for 1000 steps with 4000 atoms Performance: 59.224 ns/day, 0.405 hours/ns, 685.465 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1087 | 1.1087 | 1.1087 | 0.0 | 76.00 Neigh | 0.067324 | 0.067324 | 0.067324 | 0.0 | 4.61 Comm | 0.020813 | 0.020813 | 0.020813 | 0.0 | 1.43 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.24297 | 0.24297 | 0.24297 | 0.0 | 16.65 Other | | 0.019 | | | 1.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1628 ave 1628 max 1628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20412 ave 20412 max 20412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20412 Ave neighs/atom = 5.103 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.947190537858, Press = 17.7540432573999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.713 | 5.713 | 5.713 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 106.79 106.79 -25.425381 -25.425381 255.77961 255.77961 10559305 10559305 10.912296 10.912296 45000 106.46042 106.46042 -21.948654 -21.948654 248.41607 248.41607 12453656 12453656 9.3194412 9.3194412 Loop time of 1.39828 on 1 procs for 1000 steps with 4000 atoms Performance: 61.790 ns/day, 0.388 hours/ns, 715.162 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0452 | 1.0452 | 1.0452 | 0.0 | 74.75 Neigh | 0.072533 | 0.072533 | 0.072533 | 0.0 | 5.19 Comm | 0.020697 | 0.020697 | 0.020697 | 0.0 | 1.48 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.24048 | 0.24048 | 0.24048 | 0.0 | 17.20 Other | | 0.01928 | | | 1.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1513 ave 1513 max 1513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17564 ave 17564 max 17564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17564 Ave neighs/atom = 4.391 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.925409714525, Press = 17.5639256569894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.751 | 5.751 | 5.751 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 106.46042 106.46042 -21.948654 -21.948654 248.41607 248.41607 12453656 12453656 9.3194412 9.3194412 46000 108.45242 108.45242 -19.354877 -19.354877 247.25189 247.25189 14667023 14667023 8.1133412 8.1133412 Loop time of 1.24578 on 1 procs for 1000 steps with 4000 atoms Performance: 69.354 ns/day, 0.346 hours/ns, 802.710 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90769 | 0.90769 | 0.90769 | 0.0 | 72.86 Neigh | 0.068124 | 0.068124 | 0.068124 | 0.0 | 5.47 Comm | 0.018781 | 0.018781 | 0.018781 | 0.0 | 1.51 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.23281 | 0.23281 | 0.23281 | 0.0 | 18.69 Other | | 0.01833 | | | 1.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1404 ave 1404 max 1404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15110 ave 15110 max 15110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15110 Ave neighs/atom = 3.7775 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.893574648245, Press = 17.3464968417024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.793 | 5.793 | 5.793 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 108.45242 108.45242 -19.354877 -19.354877 247.25189 247.25189 14667023 14667023 8.1133412 8.1133412 47000 113.53782 113.53782 -16.879614 -16.879614 252.30137 252.30137 17329915 17329915 7.0893495 7.0893495 Loop time of 1.11813 on 1 procs for 1000 steps with 4000 atoms Performance: 77.272 ns/day, 0.311 hours/ns, 894.350 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79384 | 0.79384 | 0.79384 | 0.0 | 71.00 Neigh | 0.066072 | 0.066072 | 0.066072 | 0.0 | 5.91 Comm | 0.017236 | 0.017236 | 0.017236 | 0.0 | 1.54 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.22399 | 0.22399 | 0.22399 | 0.0 | 20.03 Other | | 0.01695 | | | 1.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12870 ave 12870 max 12870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12870 Ave neighs/atom = 3.2175 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.884335451813, Press = 17.1164305076539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.84 | 5.84 | 5.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 113.53782 113.53782 -16.879614 -16.879614 252.30137 252.30137 17329915 17329915 7.0893495 7.0893495 48000 116.2055 116.2055 -14.679463 -14.679463 253.20584 253.20584 20497915 20497915 6.1914696 6.1914696 Loop time of 1.15497 on 1 procs for 1000 steps with 4000 atoms Performance: 74.807 ns/day, 0.321 hours/ns, 865.820 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80394 | 0.80394 | 0.80394 | 0.0 | 69.61 Neigh | 0.071027 | 0.071027 | 0.071027 | 0.0 | 6.15 Comm | 0.019079 | 0.019079 | 0.019079 | 0.0 | 1.65 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.24208 | 0.24208 | 0.24208 | 0.0 | 20.96 Other | | 0.0188 | | | 1.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1249 ave 1249 max 1249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10922 ave 10922 max 10922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10922 Ave neighs/atom = 2.7305 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.886700644832, Press = 16.8727287233594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.89 | 5.89 | 5.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 116.2055 116.2055 -14.679463 -14.679463 253.20584 253.20584 20497915 20497915 6.1914696 6.1914696 49000 117.95077 117.95077 -12.672721 -12.672721 252.7 252.7 24251264 24251264 5.216526 5.216526 Loop time of 1.07084 on 1 procs for 1000 steps with 4000 atoms Performance: 80.684 ns/day, 0.297 hours/ns, 933.846 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73204 | 0.73204 | 0.73204 | 0.0 | 68.36 Neigh | 0.066783 | 0.066783 | 0.066783 | 0.0 | 6.24 Comm | 0.01687 | 0.01687 | 0.01687 | 0.0 | 1.58 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.2369 | 0.2369 | 0.2369 | 0.0 | 22.12 Other | | 0.01819 | | | 1.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1168 ave 1168 max 1168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 2.342 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.894409932547, Press = 16.6188648083592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.974 | 5.974 | 5.974 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 117.95077 117.95077 -12.672721 -12.672721 252.7 252.7 24251264 24251264 5.216526 5.216526 50000 121.31562 121.31562 -10.419761 -10.419761 254.85103 254.85103 28710215 28710215 4.5382401 4.5382401 Loop time of 0.984634 on 1 procs for 1000 steps with 4000 atoms Performance: 87.748 ns/day, 0.274 hours/ns, 1015.606 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65427 | 0.65427 | 0.65427 | 0.0 | 66.45 Neigh | 0.068029 | 0.068029 | 0.068029 | 0.0 | 6.91 Comm | 0.015935 | 0.015935 | 0.015935 | 0.0 | 1.62 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.22955 | 0.22955 | 0.22955 | 0.0 | 23.31 Other | | 0.01678 | | | 1.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1116 ave 1116 max 1116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7968 ave 7968 max 7968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7968 Ave neighs/atom = 1.992 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.906773424373, Press = 16.3587710269315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.036 | 6.036 | 6.036 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 121.31562 121.31562 -10.419761 -10.419761 254.85103 254.85103 28710215 28710215 4.5382401 4.5382401 51000 118.66975 118.66975 -9.3313062 -9.3313062 247.62672 247.62672 33955344 33955344 3.7648986 3.7648986 Loop time of 0.942341 on 1 procs for 1000 steps with 4000 atoms Performance: 91.687 ns/day, 0.262 hours/ns, 1061.187 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61172 | 0.61172 | 0.61172 | 0.0 | 64.91 Neigh | 0.068384 | 0.068384 | 0.068384 | 0.0 | 7.26 Comm | 0.01563 | 0.01563 | 0.01563 | 0.0 | 1.66 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.22931 | 0.22931 | 0.22931 | 0.0 | 24.33 Other | | 0.01725 | | | 1.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1074 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6766 ave 6766 max 6766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6766 Ave neighs/atom = 1.6915 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.898358585318, Press = 16.0935522452036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.213 | 6.213 | 6.213 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 118.66975 118.66975 -9.3313062 -9.3313062 247.62672 247.62672 33955344 33955344 3.7648986 3.7648986 52000 122.63231 122.63231 -8.1315894 -8.1315894 252.97164 252.97164 40159494 40159494 3.2718913 3.2718913 Loop time of 0.872481 on 1 procs for 1000 steps with 4000 atoms Performance: 99.028 ns/day, 0.242 hours/ns, 1146.157 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55019 | 0.55019 | 0.55019 | 0.0 | 63.06 Neigh | 0.06849 | 0.06849 | 0.06849 | 0.0 | 7.85 Comm | 0.015047 | 0.015047 | 0.015047 | 0.0 | 1.72 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.22228 | 0.22228 | 0.22228 | 0.0 | 25.48 Other | | 0.01644 | | | 1.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1028 ave 1028 max 1028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5664 ave 5664 max 5664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5664 Ave neighs/atom = 1.416 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.87968151889, Press = 15.8270208176973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.252 | 6.252 | 6.252 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 122.63231 122.63231 -8.1315894 -8.1315894 252.97164 252.97164 40159494 40159494 3.2718913 3.2718913 53000 123.955 123.955 -6.9517604 -6.9517604 253.248 253.248 47489408 47489408 2.7853676 2.7853676 Loop time of 0.865702 on 1 procs for 1000 steps with 4000 atoms Performance: 99.803 ns/day, 0.240 hours/ns, 1155.132 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53019 | 0.53019 | 0.53019 | 0.0 | 61.24 Neigh | 0.075482 | 0.075482 | 0.075482 | 0.0 | 8.72 Comm | 0.014894 | 0.014894 | 0.014894 | 0.0 | 1.72 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.22849 | 0.22849 | 0.22849 | 0.0 | 26.39 Other | | 0.0166 | | | 1.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4752 Ave neighs/atom = 1.188 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.8841092528, Press = 15.5605412858941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.378 | 6.378 | 6.378 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 123.955 123.955 -6.9517604 -6.9517604 253.248 253.248 47489408 47489408 2.7853676 2.7853676 54000 127.15197 127.15197 -5.9767826 -5.9767826 257.5466 257.5466 56165893 56165893 2.4133615 2.4133615 Loop time of 0.823523 on 1 procs for 1000 steps with 4000 atoms Performance: 104.915 ns/day, 0.229 hours/ns, 1214.295 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49188 | 0.49188 | 0.49188 | 0.0 | 59.73 Neigh | 0.07648 | 0.07648 | 0.07648 | 0.0 | 9.29 Comm | 0.014526 | 0.014526 | 0.014526 | 0.0 | 1.76 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.22445 | 0.22445 | 0.22445 | 0.0 | 27.26 Other | | 0.01615 | | | 1.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 938 ave 938 max 938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4102 Ave neighs/atom = 1.0255 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.902395193901, Press = 15.2960554210855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.516 | 6.516 | 6.516 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 127.15197 127.15197 -5.9767826 -5.9767826 257.5466 257.5466 56165893 56165893 2.4133615 2.4133615 55000 124.6011 124.6011 -5.1358136 -5.1358136 250.98487 250.98487 66388321 66388321 2.005425 2.005425 Loop time of 0.815899 on 1 procs for 1000 steps with 4000 atoms Performance: 105.895 ns/day, 0.227 hours/ns, 1225.642 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47181 | 0.47181 | 0.47181 | 0.0 | 57.83 Neigh | 0.084457 | 0.084457 | 0.084457 | 0.0 | 10.35 Comm | 0.014497 | 0.014497 | 0.014497 | 0.0 | 1.78 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22853 | 0.22853 | 0.22853 | 0.0 | 28.01 Other | | 0.01657 | | | 2.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 881 ave 881 max 881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3448 ave 3448 max 3448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3448 Ave neighs/atom = 0.862 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.904166254039, Press = 15.0342912925663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.834 | 6.834 | 6.834 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 124.6011 124.6011 -5.1358136 -5.1358136 250.98487 250.98487 66388321 66388321 2.005425 2.005425 56000 126.54665 126.54665 -4.3972434 -4.3972434 253.31984 253.31984 78473871 78473871 1.7263124 1.7263124 Loop time of 0.781215 on 1 procs for 1000 steps with 4000 atoms Performance: 110.597 ns/day, 0.217 hours/ns, 1280.057 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44257 | 0.44257 | 0.44257 | 0.0 | 56.65 Neigh | 0.084175 | 0.084175 | 0.084175 | 0.0 | 10.77 Comm | 0.013825 | 0.013825 | 0.013825 | 0.0 | 1.77 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.22509 | 0.22509 | 0.22509 | 0.0 | 28.81 Other | | 0.0155 | | | 1.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 832 ave 832 max 832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3014 ave 3014 max 3014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3014 Ave neighs/atom = 0.7535 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.900737674455, Press = 14.7765503551848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.892 | 6.892 | 6.892 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 126.54665 126.54665 -4.3972434 -4.3972434 253.31984 253.31984 78473871 78473871 1.7263124 1.7263124 57000 125.67552 125.67552 -4.0934389 -4.0934389 251.04685 251.04685 92764116 92764116 1.4458441 1.4458441 Loop time of 0.805485 on 1 procs for 1000 steps with 4000 atoms Performance: 107.265 ns/day, 0.224 hours/ns, 1241.488 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44304 | 0.44304 | 0.44304 | 0.0 | 55.00 Neigh | 0.098761 | 0.098761 | 0.098761 | 0.0 | 12.26 Comm | 0.014205 | 0.014205 | 0.014205 | 0.0 | 1.76 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.23333 | 0.23333 | 0.23333 | 0.0 | 28.97 Other | | 0.01611 | | | 2.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 782 ave 782 max 782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2538 ave 2538 max 2538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2538 Ave neighs/atom = 0.6345 Neighbor list builds = 43 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.909494323996, Press = 14.5234095913708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.143 | 7.143 | 7.143 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 125.67552 125.67552 -4.0934389 -4.0934389 251.04685 251.04685 92764116 92764116 1.4458441 1.4458441 58000 127.28376 127.28376 -3.6456048 -3.6456048 253.29173 253.29173 1.0968e+08 1.0968e+08 1.2416381 1.2416381 Loop time of 0.801195 on 1 procs for 1000 steps with 4000 atoms Performance: 107.839 ns/day, 0.223 hours/ns, 1248.136 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42582 | 0.42582 | 0.42582 | 0.0 | 53.15 Neigh | 0.10781 | 0.10781 | 0.10781 | 0.0 | 13.46 Comm | 0.013866 | 0.013866 | 0.013866 | 0.0 | 1.73 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.23769 | 0.23769 | 0.23769 | 0.0 | 29.67 Other | | 0.01596 | | | 1.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 733 ave 733 max 733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2160 ave 2160 max 2160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2160 Ave neighs/atom = 0.54 Neighbor list builds = 46 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.916843530675, Press = 14.2754640443208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.422 | 7.422 | 7.422 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 127.28376 127.28376 -3.6456048 -3.6456048 253.29173 253.29173 1.0968e+08 1.0968e+08 1.2416381 1.2416381 59000 129.00417 129.00417 -2.9205945 -2.9205945 255.21741 255.21741 1.2949226e+08 1.2949226e+08 1.0601249 1.0601249 Loop time of 0.793031 on 1 procs for 1000 steps with 4000 atoms Performance: 108.949 ns/day, 0.220 hours/ns, 1260.985 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41111 | 0.41111 | 0.41111 | 0.0 | 51.84 Neigh | 0.11442 | 0.11442 | 0.11442 | 0.0 | 14.43 Comm | 0.013324 | 0.013324 | 0.013324 | 0.0 | 1.68 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.23814 | 0.23814 | 0.23814 | 0.0 | 30.03 Other | | 0.016 | | | 2.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 703 ave 703 max 703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1824 Ave neighs/atom = 0.456 Neighbor list builds = 47 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.919145298512, Press = 14.0327027409914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.811 | 7.811 | 7.811 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 129.00417 129.00417 -2.9205945 -2.9205945 255.21741 255.21741 1.2949226e+08 1.2949226e+08 1.0601249 1.0601249 60000 127.23391 127.23391 -2.5959283 -2.5959283 251.16463 251.16463 1.5290075e+08 1.5290075e+08 0.88743201 0.88743201 Loop time of 0.76472 on 1 procs for 1000 steps with 4000 atoms Performance: 112.983 ns/day, 0.212 hours/ns, 1307.668 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38189 | 0.38189 | 0.38189 | 0.0 | 49.94 Neigh | 0.12016 | 0.12016 | 0.12016 | 0.0 | 15.71 Comm | 0.013171 | 0.013171 | 0.013171 | 0.0 | 1.72 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.23413 | 0.23413 | 0.23413 | 0.0 | 30.62 Other | | 0.01533 | | | 2.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 663 ave 663 max 663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1522 ave 1522 max 1522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1522 Ave neighs/atom = 0.3805 Neighbor list builds = 49 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.911557027097, Press = 13.7956730516034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.158 | 8.158 | 8.158 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 127.23391 127.23391 -2.5959283 -2.5959283 251.16463 251.16463 1.5290075e+08 1.5290075e+08 0.88743201 0.88743201 61000 127.8502 127.8502 -2.2040151 -2.2040151 251.59871 251.59871 1.803792e+08 1.803792e+08 0.75950144 0.75950144 Loop time of 0.820807 on 1 procs for 1000 steps with 4000 atoms Performance: 105.262 ns/day, 0.228 hours/ns, 1218.313 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39648 | 0.39648 | 0.39648 | 0.0 | 48.30 Neigh | 0.1378 | 0.1378 | 0.1378 | 0.0 | 16.79 Comm | 0.022244 | 0.022244 | 0.022244 | 0.0 | 2.71 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.24826 | 0.24826 | 0.24826 | 0.0 | 30.25 Other | | 0.01599 | | | 1.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 637 ave 637 max 637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1294 ave 1294 max 1294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1294 Ave neighs/atom = 0.3235 Neighbor list builds = 51 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.890892997567, Press = 13.5644344446507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.637 | 8.637 | 8.637 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 127.8502 127.8502 -2.2040151 -2.2040151 251.59871 251.59871 1.803792e+08 1.803792e+08 0.75950144 0.75950144 62000 128.22209 128.22209 -1.830317 -1.830317 251.5952 251.5952 2.1272457e+08 2.1272457e+08 0.64212233 0.64212233 Loop time of 0.8093 on 1 procs for 1000 steps with 4000 atoms Performance: 106.759 ns/day, 0.225 hours/ns, 1235.636 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38508 | 0.38508 | 0.38508 | 0.0 | 47.58 Neigh | 0.14803 | 0.14803 | 0.14803 | 0.0 | 18.29 Comm | 0.013189 | 0.013189 | 0.013189 | 0.0 | 1.63 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.24755 | 0.24755 | 0.24755 | 0.0 | 30.59 Other | | 0.01539 | | | 1.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 596 ave 596 max 596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1082 ave 1082 max 1082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1082 Ave neighs/atom = 0.2705 Neighbor list builds = 53 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.871012459065, Press = 13.3391300288919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.283 | 9.283 | 9.283 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 128.22209 128.22209 -1.830317 -1.830317 251.5952 251.5952 2.1272457e+08 2.1272457e+08 0.64212233 0.64212233 63000 128.56385 128.56385 -1.5524435 -1.5524435 251.7188 251.7188 2.5075696e+08 2.5075696e+08 0.54618263 0.54618263 Loop time of 0.861268 on 1 procs for 1000 steps with 4000 atoms Performance: 100.317 ns/day, 0.239 hours/ns, 1161.079 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37475 | 0.37475 | 0.37475 | 0.0 | 43.51 Neigh | 0.17811 | 0.17811 | 0.17811 | 0.0 | 20.68 Comm | 0.016032 | 0.016032 | 0.016032 | 0.0 | 1.86 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.27768 | 0.27768 | 0.27768 | 0.0 | 32.24 Other | | 0.01465 | | | 1.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 558 ave 558 max 558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922 ave 922 max 922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922 Ave neighs/atom = 0.2305 Neighbor list builds = 57 Dangerous builds = 0 if "${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 250756960.854976 A^3 has become larger than 234283138.936338 A^3. Aborting calculation. Total wall time: 0:06:30