# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.139999896287918*${_u_distance} variable latticeconst_converted equal 3.139999896287918*1 lattice bcc ${latticeconst_converted} lattice bcc 3.13999989628792 Lattice spacing in x,y,z = 3.14 3.14 3.14 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.4 31.4 31.4) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000287056 secs variable mass_converted equal 183.84*${_u_mass} variable mass_converted equal 183.84*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MarinicaVentelonGilbert_2013EAM2_W__MO_204305659515_000 pair_coeff * * W mass 1 ${mass_converted} mass 1 183.84 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 30959.1409323212 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 30959.1409323212/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 30959.1409323212/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 30959.1409323212/(1*1*${_u_distance}) variable V0_metal equal 30959.1409323212/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 30959.1409323212*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 30959.1409323212 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17713.877 -17713.877 -17799.96 -17799.96 333.15 333.15 30959.141 30959.141 2969.8966 2969.8966 1000 -17646.766 -17646.766 -17729.152 -17729.152 318.84323 318.84323 31242.14 31242.14 -683.49067 -683.49067 Loop time of 11.7859 on 1 procs for 1000 steps with 2000 atoms Performance: 7.331 ns/day, 3.274 hours/ns, 84.847 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.602 | 11.602 | 11.602 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026264 | 0.026264 | 0.026264 | 0.0 | 0.22 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14587 | 0.14587 | 0.14587 | 0.0 | 1.24 Other | | 0.01195 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17646.766 -17646.766 -17729.152 -17729.152 318.84323 318.84323 31242.14 31242.14 -683.49067 -683.49067 2000 -17637.414 -17637.414 -17725.761 -17725.761 341.91261 341.91261 31226.732 31226.732 3564.0028 3564.0028 Loop time of 11.5776 on 1 procs for 1000 steps with 2000 atoms Performance: 7.463 ns/day, 3.216 hours/ns, 86.374 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.313 | 11.313 | 11.313 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026407 | 0.026407 | 0.026407 | 0.0 | 0.23 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.20582 | 0.20582 | 0.20582 | 0.0 | 1.78 Other | | 0.03198 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17637.414 -17637.414 -17725.761 -17725.761 341.91261 341.91261 31226.732 31226.732 3564.0028 3564.0028 3000 -17643.416 -17643.416 -17731.504 -17731.504 340.91041 340.91041 31214.599 31214.599 2040.7463 2040.7463 Loop time of 11.7167 on 1 procs for 1000 steps with 2000 atoms Performance: 7.374 ns/day, 3.255 hours/ns, 85.349 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.511 | 11.511 | 11.511 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046761 | 0.046761 | 0.046761 | 0.0 | 0.40 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.14666 | 0.14666 | 0.14666 | 0.0 | 1.25 Other | | 0.01209 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17643.416 -17643.416 -17731.504 -17731.504 340.91041 340.91041 31214.599 31214.599 2040.7463 2040.7463 4000 -17642.507 -17642.507 -17728.009 -17728.009 330.90184 330.90184 31217.563 31217.563 3700.3167 3700.3167 Loop time of 13.6483 on 1 procs for 1000 steps with 2000 atoms Performance: 6.330 ns/day, 3.791 hours/ns, 73.269 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.407 | 13.407 | 13.407 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086558 | 0.086558 | 0.086558 | 0.0 | 0.63 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.10247 | 0.10247 | 0.10247 | 0.0 | 0.75 Other | | 0.05205 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 112.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17642.507 -17642.507 -17728.009 -17728.009 330.90184 330.90184 31217.563 31217.563 3700.3167 3700.3167 5000 -17638.92 -17638.92 -17725.98 -17725.98 336.93025 336.93025 31256.514 31256.514 -2496.5433 -2496.5433 Loop time of 12.3262 on 1 procs for 1000 steps with 2000 atoms Performance: 7.009 ns/day, 3.424 hours/ns, 81.128 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.129 | 12.129 | 12.129 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026617 | 0.026617 | 0.026617 | 0.0 | 0.22 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1392 | 0.1392 | 0.1392 | 0.0 | 1.13 Other | | 0.03172 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 112.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 338.107586071025, Press = 13.5878962159238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17638.92 -17638.92 -17725.98 -17725.98 336.93025 336.93025 31256.514 31256.514 -2496.5433 -2496.5433 6000 -17641.639 -17641.639 -17727.078 -17727.078 330.66114 330.66114 31248.979 31248.979 -1552.6256 -1552.6256 Loop time of 13.0562 on 1 procs for 1000 steps with 2000 atoms Performance: 6.618 ns/day, 3.627 hours/ns, 76.592 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.833 | 12.833 | 12.833 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066147 | 0.066147 | 0.066147 | 0.0 | 0.51 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.089791 | 0.089791 | 0.089791 | 0.0 | 0.69 Other | | 0.06695 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224018 ave 224018 max 224018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224018 Ave neighs/atom = 112.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.64014591547, Press = 100.549291218944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17641.639 -17641.639 -17727.078 -17727.078 330.66114 330.66114 31248.979 31248.979 -1552.6256 -1552.6256 7000 -17641.306 -17641.306 -17728.208 -17728.208 336.31686 336.31686 31243.24 31243.24 348.20767 348.20767 Loop time of 12.2024 on 1 procs for 1000 steps with 2000 atoms Performance: 7.081 ns/day, 3.390 hours/ns, 81.951 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.871 | 11.871 | 11.871 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066819 | 0.066819 | 0.066819 | 0.0 | 0.55 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23257 | 0.23257 | 0.23257 | 0.0 | 1.91 Other | | 0.03193 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.971293653647, Press = 35.1279736261196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17641.306 -17641.306 -17728.208 -17728.208 336.31686 336.31686 31243.24 31243.24 348.20767 348.20767 8000 -17639.514 -17639.514 -17727.227 -17727.227 339.45607 339.45607 31285.112 31285.112 -5475.5475 -5475.5475 Loop time of 12.888 on 1 procs for 1000 steps with 2000 atoms Performance: 6.704 ns/day, 3.580 hours/ns, 77.591 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.649 | 12.649 | 12.649 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046517 | 0.046517 | 0.046517 | 0.0 | 0.36 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.16016 | 0.16016 | 0.16016 | 0.0 | 1.24 Other | | 0.03199 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.604639382052, Press = 3.2636892939354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17639.514 -17639.514 -17727.227 -17727.227 339.45607 339.45607 31285.112 31285.112 -5475.5475 -5475.5475 9000 -17644.401 -17644.401 -17730.02 -17730.02 331.35491 331.35491 31261.725 31261.725 -4069.5299 -4069.5299 Loop time of 12.5633 on 1 procs for 1000 steps with 2000 atoms Performance: 6.877 ns/day, 3.490 hours/ns, 79.597 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.352 | 12.352 | 12.352 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046356 | 0.046356 | 0.046356 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13056 | 0.13056 | 0.13056 | 0.0 | 1.04 Other | | 0.03395 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 112.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.40165125991, Press = 2.85470657843864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17644.401 -17644.401 -17730.02 -17730.02 331.35491 331.35491 31261.725 31261.725 -4069.5299 -4069.5299 10000 -17642.37 -17642.37 -17727.664 -17727.664 330.09572 330.09572 31225.471 31225.471 1410.9205 1410.9205 Loop time of 13.3724 on 1 procs for 1000 steps with 2000 atoms Performance: 6.461 ns/day, 3.715 hours/ns, 74.781 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.163 | 13.163 | 13.163 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066833 | 0.066833 | 0.066833 | 0.0 | 0.50 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.13032 | 0.13032 | 0.13032 | 0.0 | 0.97 Other | | 0.01209 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.162593723008, Press = 15.9979456430699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17642.37 -17642.37 -17727.664 -17727.664 330.09572 330.09572 31225.471 31225.471 1410.9205 1410.9205 11000 -17641.46 -17641.46 -17726.701 -17726.701 329.8899 329.8899 31256.862 31256.862 -2018.6244 -2018.6244 Loop time of 11.6636 on 1 procs for 1000 steps with 2000 atoms Performance: 7.408 ns/day, 3.240 hours/ns, 85.737 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.435 | 11.435 | 11.435 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046232 | 0.046232 | 0.046232 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1506 | 0.1506 | 0.1506 | 0.0 | 1.29 Other | | 0.03184 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224014 ave 224014 max 224014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224014 Ave neighs/atom = 112.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.535909947393, Press = 9.66559603188111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17641.46 -17641.46 -17726.701 -17726.701 329.8899 329.8899 31256.862 31256.862 -2018.6244 -2018.6244 12000 -17643.72 -17643.72 -17729.088 -17729.088 330.38255 330.38255 31247.525 31247.525 -2243.6041 -2243.6041 Loop time of 10.6268 on 1 procs for 1000 steps with 2000 atoms Performance: 8.130 ns/day, 2.952 hours/ns, 94.101 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.413 | 10.413 | 10.413 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046367 | 0.046367 | 0.046367 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15466 | 0.15466 | 0.15466 | 0.0 | 1.46 Other | | 0.0126 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.524976079567, Press = -1.59024985837984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17643.72 -17643.72 -17729.088 -17729.088 330.38255 330.38255 31247.525 31247.525 -2243.6041 -2243.6041 13000 -17642.802 -17642.802 -17728.116 -17728.116 330.17353 330.17353 31250.102 31250.102 -1621.4271 -1621.4271 Loop time of 12.4836 on 1 procs for 1000 steps with 2000 atoms Performance: 6.921 ns/day, 3.468 hours/ns, 80.105 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.275 | 12.275 | 12.275 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026357 | 0.026357 | 0.026357 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14985 | 0.14985 | 0.14985 | 0.0 | 1.20 Other | | 0.03217 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.862773143002, Press = 12.5623129278007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17642.802 -17642.802 -17728.116 -17728.116 330.17353 330.17353 31250.102 31250.102 -1621.4271 -1621.4271 14000 -17638.852 -17638.852 -17727.51 -17727.51 343.11499 343.11499 31236.185 31236.185 -353.78184 -353.78184 Loop time of 12.2563 on 1 procs for 1000 steps with 2000 atoms Performance: 7.049 ns/day, 3.405 hours/ns, 81.591 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.027 | 12.027 | 12.027 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026294 | 0.026294 | 0.026294 | 0.0 | 0.21 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.19137 | 0.19137 | 0.19137 | 0.0 | 1.56 Other | | 0.01193 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.083511375668, Press = 6.8336986301987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17638.852 -17638.852 -17727.51 -17727.51 343.11499 343.11499 31236.185 31236.185 -353.78184 -353.78184 15000 -17643.144 -17643.144 -17728.654 -17728.654 330.93261 330.93261 31243.222 31243.222 -1027.7237 -1027.7237 Loop time of 11.7701 on 1 procs for 1000 steps with 2000 atoms Performance: 7.341 ns/day, 3.269 hours/ns, 84.961 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.498 | 11.498 | 11.498 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087374 | 0.087374 | 0.087374 | 0.0 | 0.74 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17253 | 0.17253 | 0.17253 | 0.0 | 1.47 Other | | 0.01209 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224016 ave 224016 max 224016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224016 Ave neighs/atom = 112.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.115540093351, Press = 5.81661400036452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17643.144 -17643.144 -17728.654 -17728.654 330.93261 330.93261 31243.222 31243.222 -1027.7237 -1027.7237 16000 -17642.392 -17642.392 -17727.668 -17727.668 330.03059 330.03059 31250.51 31250.51 -801.23322 -801.23322 Loop time of 15.1316 on 1 procs for 1000 steps with 2000 atoms Performance: 5.710 ns/day, 4.203 hours/ns, 66.087 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.84 | 14.84 | 14.84 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026953 | 0.026953 | 0.026953 | 0.0 | 0.18 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23265 | 0.23265 | 0.23265 | 0.0 | 1.54 Other | | 0.03235 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.05254872693, Press = 1.63391534749099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17642.392 -17642.392 -17727.668 -17727.668 330.03059 330.03059 31250.51 31250.51 -801.23322 -801.23322 17000 -17639.701 -17639.701 -17726.365 -17726.365 335.39861 335.39861 31223.254 31223.254 3227.1381 3227.1381 Loop time of 16.0564 on 1 procs for 1000 steps with 2000 atoms Performance: 5.381 ns/day, 4.460 hours/ns, 62.280 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.723 | 15.723 | 15.723 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06719 | 0.06719 | 0.06719 | 0.0 | 0.42 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23396 | 0.23396 | 0.23396 | 0.0 | 1.46 Other | | 0.03247 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.092679971025, Press = 1.44922057228892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17639.701 -17639.701 -17726.365 -17726.365 335.39861 335.39861 31223.254 31223.254 3227.1381 3227.1381 18000 -17642.791 -17642.791 -17724.961 -17724.961 318.00768 318.00768 31257.187 31257.187 -1798.9843 -1798.9843 Loop time of 15.0524 on 1 procs for 1000 steps with 2000 atoms Performance: 5.740 ns/day, 4.181 hours/ns, 66.435 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.87 | 14.87 | 14.87 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037233 | 0.037233 | 0.037233 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.13287 | 0.13287 | 0.13287 | 0.0 | 0.88 Other | | 0.01233 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 112.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.239205759367, Press = 4.07022435535739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17642.791 -17642.791 -17724.961 -17724.961 318.00768 318.00768 31257.187 31257.187 -1798.9843 -1798.9843 19000 -17641.967 -17641.967 -17727.469 -17727.469 330.90121 330.90121 31260.269 31260.269 -3343.6312 -3343.6312 Loop time of 16.1779 on 1 procs for 1000 steps with 2000 atoms Performance: 5.341 ns/day, 4.494 hours/ns, 61.813 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.925 | 15.925 | 15.925 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047176 | 0.047176 | 0.047176 | 0.0 | 0.29 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.19325 | 0.19325 | 0.19325 | 0.0 | 1.19 Other | | 0.01238 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 112.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.352643816446, Press = -0.933690170039247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17641.967 -17641.967 -17727.469 -17727.469 330.90121 330.90121 31260.269 31260.269 -3343.6312 -3343.6312 20000 -17636.419 -17636.419 -17724.518 -17724.518 340.94895 340.94895 31216.381 31216.381 5450.6582 5450.6582 Loop time of 16.0555 on 1 procs for 1000 steps with 2000 atoms Performance: 5.381 ns/day, 4.460 hours/ns, 62.284 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.772 | 15.772 | 15.772 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047099 | 0.047099 | 0.047099 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19351 | 0.19351 | 0.19351 | 0.0 | 1.21 Other | | 0.04244 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.409574772316, Press = 5.64774943257937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17636.419 -17636.419 -17724.518 -17724.518 340.94895 340.94895 31216.381 31216.381 5450.6582 5450.6582 21000 -17642.687 -17642.687 -17727.331 -17727.331 327.57966 327.57966 31215.821 31215.821 2762.8944 2762.8944 Loop time of 16.001 on 1 procs for 1000 steps with 2000 atoms Performance: 5.400 ns/day, 4.445 hours/ns, 62.496 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.679 | 15.679 | 15.679 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047006 | 0.047006 | 0.047006 | 0.0 | 0.29 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24294 | 0.24294 | 0.24294 | 0.0 | 1.52 Other | | 0.03224 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224018 ave 224018 max 224018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224018 Ave neighs/atom = 112.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.459007279329, Press = 0.0374521993250026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17642.687 -17642.687 -17727.331 -17727.331 327.57966 327.57966 31215.821 31215.821 2762.8944 2762.8944 22000 -17645.017 -17645.017 -17728.731 -17728.731 323.98233 323.98233 31227.883 31227.883 1878.2259 1878.2259 Loop time of 15.4059 on 1 procs for 1000 steps with 2000 atoms Performance: 5.608 ns/day, 4.279 hours/ns, 64.910 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.035 | 15.035 | 15.035 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067724 | 0.067724 | 0.067724 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27099 | 0.27099 | 0.27099 | 0.0 | 1.76 Other | | 0.03259 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.405065355458, Press = 3.12637955074519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17645.017 -17645.017 -17728.731 -17728.731 323.98233 323.98233 31227.883 31227.883 1878.2259 1878.2259 23000 -17641.831 -17641.831 -17726.527 -17726.527 327.78513 327.78513 31239.231 31239.231 -500.84197 -500.84197 Loop time of 16.0629 on 1 procs for 1000 steps with 2000 atoms Performance: 5.379 ns/day, 4.462 hours/ns, 62.255 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.825 | 15.825 | 15.825 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027182 | 0.027182 | 0.027182 | 0.0 | 0.17 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19343 | 0.19343 | 0.19343 | 0.0 | 1.20 Other | | 0.0176 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 112.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.197382236431, Press = -1.25833988143681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17641.831 -17641.831 -17726.527 -17726.527 327.78513 327.78513 31239.231 31239.231 -500.84197 -500.84197 24000 -17643.981 -17643.981 -17727.727 -17727.727 324.10857 324.10857 31248.485 31248.485 -1276.3991 -1276.3991 Loop time of 15.5711 on 1 procs for 1000 steps with 2000 atoms Performance: 5.549 ns/day, 4.325 hours/ns, 64.221 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.358 | 15.358 | 15.358 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047309 | 0.047309 | 0.047309 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13281 | 0.13281 | 0.13281 | 0.0 | 0.85 Other | | 0.03253 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.083340582396, Press = -1.02354778366922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17643.981 -17643.981 -17727.727 -17727.727 324.10857 324.10857 31248.485 31248.485 -1276.3991 -1276.3991 25000 -17640.226 -17640.226 -17727.37 -17727.37 337.25559 337.25559 31206.684 31206.684 3081.2086 3081.2086 Loop time of 15.1909 on 1 procs for 1000 steps with 2000 atoms Performance: 5.688 ns/day, 4.220 hours/ns, 65.829 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.979 | 14.979 | 14.979 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06712 | 0.06712 | 0.06712 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13251 | 0.13251 | 0.13251 | 0.0 | 0.87 Other | | 0.01218 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.966991235528, Press = -1.26451681098706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17640.226 -17640.226 -17727.37 -17727.37 337.25559 337.25559 31206.684 31206.684 3081.2086 3081.2086 26000 -17643.022 -17643.022 -17729.114 -17729.114 333.18161 333.18161 31224.253 31224.253 1094.6036 1094.6036 Loop time of 15.4971 on 1 procs for 1000 steps with 2000 atoms Performance: 5.575 ns/day, 4.305 hours/ns, 64.528 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.283 | 15.283 | 15.283 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027023 | 0.027023 | 0.027023 | 0.0 | 0.17 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15455 | 0.15455 | 0.15455 | 0.0 | 1.00 Other | | 0.03252 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 112.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.901751856938, Press = 2.58915078389399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17643.022 -17643.022 -17729.114 -17729.114 333.18161 333.18161 31224.253 31224.253 1094.6036 1094.6036 27000 -17641.274 -17641.274 -17727.811 -17727.811 334.90634 334.90634 31200.604 31200.604 5011.9444 5011.9444 Loop time of 16.5208 on 1 procs for 1000 steps with 2000 atoms Performance: 5.230 ns/day, 4.589 hours/ns, 60.530 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.31 | 16.31 | 16.31 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067296 | 0.067296 | 0.067296 | 0.0 | 0.41 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.11068 | 0.11068 | 0.11068 | 0.0 | 0.67 Other | | 0.03257 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224016 ave 224016 max 224016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224016 Ave neighs/atom = 112.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.912265429542, Press = 2.31008595350341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17641.274 -17641.274 -17727.811 -17727.811 334.90634 334.90634 31200.604 31200.604 5011.9444 5011.9444 28000 -17641.795 -17641.795 -17727.713 -17727.713 332.50983 332.50983 31219.789 31219.789 2588.3987 2588.3987 Loop time of 19.0665 on 1 procs for 1000 steps with 2000 atoms Performance: 4.531 ns/day, 5.296 hours/ns, 52.448 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.711 | 18.711 | 18.711 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087881 | 0.087881 | 0.087881 | 0.0 | 0.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23502 | 0.23502 | 0.23502 | 0.0 | 1.23 Other | | 0.03281 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224014 ave 224014 max 224014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224014 Ave neighs/atom = 112.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.759914041888, Press = 4.30977954594719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17641.795 -17641.795 -17727.713 -17727.713 332.50983 332.50983 31219.789 31219.789 2588.3987 2588.3987 29000 -17644.438 -17644.438 -17728.988 -17728.988 327.21862 327.21862 31207.537 31207.537 3074.2893 3074.2893 Loop time of 19.612 on 1 procs for 1000 steps with 2000 atoms Performance: 4.405 ns/day, 5.448 hours/ns, 50.989 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.255 | 19.255 | 19.255 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067909 | 0.067909 | 0.067909 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23573 | 0.23573 | 0.23573 | 0.0 | 1.20 Other | | 0.05325 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224014 ave 224014 max 224014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224014 Ave neighs/atom = 112.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.750873954647, Press = 3.31971779125381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17644.438 -17644.438 -17728.988 -17728.988 327.21862 327.21862 31207.537 31207.537 3074.2893 3074.2893 30000 -17639.1 -17639.1 -17728.001 -17728.001 344.05266 344.05266 31251.383 31251.383 -1591.6217 -1591.6217 Loop time of 19.685 on 1 procs for 1000 steps with 2000 atoms Performance: 4.389 ns/day, 5.468 hours/ns, 50.800 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.311 | 19.311 | 19.311 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067655 | 0.067655 | 0.067655 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29394 | 0.29394 | 0.29394 | 0.0 | 1.49 Other | | 0.01263 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 112.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.719099971468, Press = 3.23509147616822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17639.1 -17639.1 -17728.001 -17728.001 344.05266 344.05266 31251.383 31251.383 -1591.6217 -1591.6217 31000 -17641.669 -17641.669 -17727.902 -17727.902 333.73177 333.73177 31244.336 31244.336 -1202.85 -1202.85 Loop time of 20.9395 on 1 procs for 1000 steps with 2000 atoms Performance: 4.126 ns/day, 5.817 hours/ns, 47.757 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.555 | 20.555 | 20.555 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1079 | 0.1079 | 0.1079 | 0.0 | 0.52 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24398 | 0.24398 | 0.24398 | 0.0 | 1.17 Other | | 0.0327 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.778468664414, Press = 2.21226039276092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17641.669 -17641.669 -17727.902 -17727.902 333.73177 333.73177 31244.336 31244.336 -1202.85 -1202.85 32000 -17643.295 -17643.295 -17727.676 -17727.676 326.56475 326.56475 31239.701 31239.701 421.51415 421.51415 Loop time of 21.9118 on 1 procs for 1000 steps with 2000 atoms Performance: 3.943 ns/day, 6.087 hours/ns, 45.638 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.476 | 21.476 | 21.476 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088083 | 0.088083 | 0.088083 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31466 | 0.31466 | 0.31466 | 0.0 | 1.44 Other | | 0.03276 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.910902878203, Press = 1.84245026990558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17643.295 -17643.295 -17727.676 -17727.676 326.56475 326.56475 31239.701 31239.701 421.51415 421.51415 33000 -17641.103 -17641.103 -17726.225 -17726.225 329.43093 329.43093 31233.139 31233.139 696.30387 696.30387 Loop time of 20.8942 on 1 procs for 1000 steps with 2000 atoms Performance: 4.135 ns/day, 5.804 hours/ns, 47.860 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.537 | 20.537 | 20.537 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068275 | 0.068275 | 0.068275 | 0.0 | 0.33 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.26322 | 0.26322 | 0.26322 | 0.0 | 1.26 Other | | 0.02523 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.930609018873, Press = 0.33873868292801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17641.103 -17641.103 -17726.225 -17726.225 329.43093 329.43093 31233.139 31233.139 696.30387 696.30387 34000 -17643.68 -17643.68 -17729.169 -17729.169 330.85226 330.85226 31222.625 31222.625 1520.3134 1520.3134 Loop time of 20.0811 on 1 procs for 1000 steps with 2000 atoms Performance: 4.303 ns/day, 5.578 hours/ns, 49.798 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.696 | 19.696 | 19.696 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06014 | 0.06014 | 0.06014 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27211 | 0.27211 | 0.27211 | 0.0 | 1.36 Other | | 0.05253 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.887864440587, Press = 3.88307380550523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17643.68 -17643.68 -17729.169 -17729.169 330.85226 330.85226 31222.625 31222.625 1520.3134 1520.3134 35000 -17645.194 -17645.194 -17728.684 -17728.684 323.11507 323.11507 31236.508 31236.508 151.64926 151.64926 Loop time of 20.5187 on 1 procs for 1000 steps with 2000 atoms Performance: 4.211 ns/day, 5.700 hours/ns, 48.736 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.226 | 20.226 | 20.226 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067229 | 0.067229 | 0.067229 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21344 | 0.21344 | 0.21344 | 0.0 | 1.04 Other | | 0.0124 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 112.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.902768544467, Press = 2.75464923169643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17645.194 -17645.194 -17728.684 -17728.684 323.11507 323.11507 31236.508 31236.508 151.64926 151.64926 36000 -17639.502 -17639.502 -17726.553 -17726.553 336.89702 336.89702 31213.787 31213.787 3571.9621 3571.9621 Loop time of 19.0792 on 1 procs for 1000 steps with 2000 atoms Performance: 4.528 ns/day, 5.300 hours/ns, 52.413 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.787 | 18.787 | 18.787 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066724 | 0.066724 | 0.066724 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21312 | 0.21312 | 0.21312 | 0.0 | 1.12 Other | | 0.01236 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.808650496043, Press = 1.77991498536757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17639.502 -17639.502 -17726.553 -17726.553 336.89702 336.89702 31213.787 31213.787 3571.9621 3571.9621 37000 -17645.392 -17645.392 -17727.23 -17727.23 316.72299 316.72299 31236.351 31236.351 468.65523 468.65523 Loop time of 19.4988 on 1 procs for 1000 steps with 2000 atoms Performance: 4.431 ns/day, 5.416 hours/ns, 51.285 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.116 | 19.116 | 19.116 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067395 | 0.067395 | 0.067395 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.3033 | 0.3033 | 0.3033 | 0.0 | 1.56 Other | | 0.01241 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.771496669469, Press = 4.70256668340909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17645.392 -17645.392 -17727.23 -17727.23 316.72299 316.72299 31236.351 31236.351 468.65523 468.65523 38000 -17639.611 -17639.611 -17726.607 -17726.607 336.68449 336.68449 31218.576 31218.576 3079.5684 3079.5684 Loop time of 18.49 on 1 procs for 1000 steps with 2000 atoms Performance: 4.673 ns/day, 5.136 hours/ns, 54.083 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.138 | 18.138 | 18.138 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047197 | 0.047197 | 0.047197 | 0.0 | 0.26 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.27247 | 0.27247 | 0.27247 | 0.0 | 1.47 Other | | 0.0324 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.689530662955, Press = 0.938956913836322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17639.611 -17639.611 -17726.607 -17726.607 336.68449 336.68449 31218.576 31218.576 3079.5684 3079.5684 39000 -17645.509 -17645.509 -17730.729 -17730.729 329.80888 329.80888 31214.969 31214.969 482.42054 482.42054 Loop time of 18.4649 on 1 procs for 1000 steps with 2000 atoms Performance: 4.679 ns/day, 5.129 hours/ns, 54.157 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.185 | 18.185 | 18.185 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027246 | 0.027246 | 0.027246 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23992 | 0.23992 | 0.23992 | 0.0 | 1.30 Other | | 0.01246 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224014 ave 224014 max 224014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224014 Ave neighs/atom = 112.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.634022568497, Press = 3.59785673381149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17645.509 -17645.509 -17730.729 -17730.729 329.80888 329.80888 31214.969 31214.969 482.42054 482.42054 40000 -17641.094 -17641.094 -17727.715 -17727.715 335.23307 335.23307 31229.996 31229.996 601.50127 601.50127 Loop time of 18.1303 on 1 procs for 1000 steps with 2000 atoms Performance: 4.766 ns/day, 5.036 hours/ns, 55.156 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.81 | 17.81 | 17.81 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06707 | 0.06707 | 0.06707 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20302 | 0.20302 | 0.20302 | 0.0 | 1.12 Other | | 0.05041 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.626995079798, Press = 0.479663157558204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17641.094 -17641.094 -17727.715 -17727.715 335.23307 335.23307 31229.996 31229.996 601.50127 601.50127 41000 -17641.464 -17641.464 -17727.838 -17727.838 334.2772 334.2772 31253.939 31253.939 -1719.5914 -1719.5914 Loop time of 18.293 on 1 procs for 1000 steps with 2000 atoms Performance: 4.723 ns/day, 5.081 hours/ns, 54.666 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.94 | 17.94 | 17.94 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067693 | 0.067693 | 0.067693 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25288 | 0.25288 | 0.25288 | 0.0 | 1.38 Other | | 0.03265 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.605096331661, Press = 0.851295101719413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17641.464 -17641.464 -17727.838 -17727.838 334.2772 334.2772 31253.939 31253.939 -1719.5914 -1719.5914 42000 -17641.88 -17641.88 -17728.626 -17728.626 335.7156 335.7156 31224.783 31224.783 727.79481 727.79481 Loop time of 17.988 on 1 procs for 1000 steps with 2000 atoms Performance: 4.803 ns/day, 4.997 hours/ns, 55.593 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.526 | 17.526 | 17.526 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1071 | 0.1071 | 0.1071 | 0.0 | 0.60 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.31249 | 0.31249 | 0.31249 | 0.0 | 1.74 Other | | 0.04232 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.617383439199, Press = 2.01687518527509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17641.88 -17641.88 -17728.626 -17728.626 335.7156 335.7156 31224.783 31224.783 727.79481 727.79481 43000 -17634.345 -17634.345 -17723.869 -17723.869 346.46928 346.46928 31243.082 31243.082 1714.445 1714.445 Loop time of 18.4258 on 1 procs for 1000 steps with 2000 atoms Performance: 4.689 ns/day, 5.118 hours/ns, 54.272 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.143 | 18.143 | 18.143 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10733 | 0.10733 | 0.10733 | 0.0 | 0.58 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16282 | 0.16282 | 0.16282 | 0.0 | 0.88 Other | | 0.0125 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 112.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.698952731029, Press = 1.73949314491713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17634.345 -17634.345 -17723.869 -17723.869 346.46928 346.46928 31243.082 31243.082 1714.445 1714.445 44000 -17642.683 -17642.683 -17727.497 -17727.497 328.23865 328.23865 31270.252 31270.252 -5422.7957 -5422.7957 Loop time of 17.7638 on 1 procs for 1000 steps with 2000 atoms Performance: 4.864 ns/day, 4.934 hours/ns, 56.294 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.411 | 17.411 | 17.411 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067531 | 0.067531 | 0.067531 | 0.0 | 0.38 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.2731 | 0.2731 | 0.2731 | 0.0 | 1.54 Other | | 0.01233 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.79600940866, Press = 0.47072935520068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17642.683 -17642.683 -17727.497 -17727.497 328.23865 328.23865 31270.252 31270.252 -5422.7957 -5422.7957 45000 -17641.623 -17641.623 -17726.125 -17726.125 327.03032 327.03032 31264.487 31264.487 -2537.1722 -2537.1722 Loop time of 18.2777 on 1 procs for 1000 steps with 2000 atoms Performance: 4.727 ns/day, 5.077 hours/ns, 54.712 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.965 | 17.965 | 17.965 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10721 | 0.10721 | 0.10721 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19276 | 0.19276 | 0.19276 | 0.0 | 1.05 Other | | 0.01238 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.81076270594, Press = 0.309942531376401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17641.623 -17641.623 -17726.125 -17726.125 327.03032 327.03032 31264.487 31264.487 -2537.1722 -2537.1722 46000 -17642.416 -17642.416 -17728.096 -17728.096 331.58992 331.58992 31240.299 31240.299 -918.39294 -918.39294 Loop time of 17.8961 on 1 procs for 1000 steps with 2000 atoms Performance: 4.828 ns/day, 4.971 hours/ns, 55.878 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.603 | 17.603 | 17.603 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026881 | 0.026881 | 0.026881 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19315 | 0.19315 | 0.19315 | 0.0 | 1.08 Other | | 0.0727 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 112.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.722767576362, Press = 0.489258279864643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17642.416 -17642.416 -17728.096 -17728.096 331.58992 331.58992 31240.299 31240.299 -918.39294 -918.39294 47000 -17643.014 -17643.014 -17726.455 -17726.455 322.92344 322.92344 31237.217 31237.217 -540.39746 -540.39746 Loop time of 15.9513 on 1 procs for 1000 steps with 2000 atoms Performance: 5.416 ns/day, 4.431 hours/ns, 62.691 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.618 | 15.618 | 15.618 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047108 | 0.047108 | 0.047108 | 0.0 | 0.30 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.27374 | 0.27374 | 0.27374 | 0.0 | 1.72 Other | | 0.0122 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.723342503174, Press = 2.02398756550489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17643.014 -17643.014 -17726.455 -17726.455 322.92344 322.92344 31237.217 31237.217 -540.39746 -540.39746 48000 -17641.059 -17641.059 -17727.274 -17727.274 333.66211 333.66211 31202.438 31202.438 4552.6063 4552.6063 Loop time of 16.7473 on 1 procs for 1000 steps with 2000 atoms Performance: 5.159 ns/day, 4.652 hours/ns, 59.711 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.506 | 16.506 | 16.506 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066768 | 0.066768 | 0.066768 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14236 | 0.14236 | 0.14236 | 0.0 | 0.85 Other | | 0.03227 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 112.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.734229098805, Press = 2.10346742948421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17641.059 -17641.059 -17727.274 -17727.274 333.66211 333.66211 31202.438 31202.438 4552.6063 4552.6063 49000 -17641.195 -17641.195 -17727.825 -17727.825 335.27021 335.27021 31242.385 31242.385 -1389.2959 -1389.2959 Loop time of 17.1645 on 1 procs for 1000 steps with 2000 atoms Performance: 5.034 ns/day, 4.768 hours/ns, 58.260 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.823 | 16.823 | 16.823 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066933 | 0.066933 | 0.066933 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22249 | 0.22249 | 0.22249 | 0.0 | 1.30 Other | | 0.05225 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.673610287128, Press = 1.60388395647158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17641.195 -17641.195 -17727.825 -17727.825 335.27021 335.27021 31242.385 31242.385 -1389.2959 -1389.2959 50000 -17641.4 -17641.4 -17727.151 -17727.151 331.86716 331.86716 31261.211 31261.211 -3556.1936 -3556.1936 Loop time of 16.6715 on 1 procs for 1000 steps with 2000 atoms Performance: 5.183 ns/day, 4.631 hours/ns, 59.983 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.377 | 16.377 | 16.377 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047218 | 0.047218 | 0.047218 | 0.0 | 0.28 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23445 | 0.23445 | 0.23445 | 0.0 | 1.41 Other | | 0.0125 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.637949497586, Press = 0.600508244639936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17641.4 -17641.4 -17727.151 -17727.151 331.86716 331.86716 31261.211 31261.211 -3556.1936 -3556.1936 51000 -17641.571 -17641.571 -17728.539 -17728.539 336.5722 336.5722 31211.989 31211.989 2187.2477 2187.2477 Loop time of 16.3499 on 1 procs for 1000 steps with 2000 atoms Performance: 5.284 ns/day, 4.542 hours/ns, 61.162 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.132 | 16.132 | 16.132 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026696 | 0.026696 | 0.026696 | 0.0 | 0.16 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17845 | 0.17845 | 0.17845 | 0.0 | 1.09 Other | | 0.0123 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224018 ave 224018 max 224018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224018 Ave neighs/atom = 112.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.570044561156, Press = 1.20486979585346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17641.571 -17641.571 -17728.539 -17728.539 336.5722 336.5722 31211.989 31211.989 2187.2477 2187.2477 52000 -17643.587 -17643.587 -17730.185 -17730.185 335.14342 335.14342 31259.851 31259.851 -4735.224 -4735.224 Loop time of 17.3348 on 1 procs for 1000 steps with 2000 atoms Performance: 4.984 ns/day, 4.815 hours/ns, 57.688 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.962 | 16.962 | 16.962 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067096 | 0.067096 | 0.067096 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29277 | 0.29277 | 0.29277 | 0.0 | 1.69 Other | | 0.01249 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224016 ave 224016 max 224016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224016 Ave neighs/atom = 112.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.561020364218, Press = 1.38171707630989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17643.587 -17643.587 -17730.185 -17730.185 335.14342 335.14342 31259.851 31259.851 -4735.224 -4735.224 53000 -17641.18 -17641.18 -17726.076 -17726.076 328.55737 328.55737 31234.242 31234.242 766.59989 766.59989 Loop time of 16.688 on 1 procs for 1000 steps with 2000 atoms Performance: 5.177 ns/day, 4.636 hours/ns, 59.923 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.384 | 16.384 | 16.384 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057023 | 0.057023 | 0.057023 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21432 | 0.21432 | 0.21432 | 0.0 | 1.28 Other | | 0.03229 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.559402210561, Press = 0.877061820002214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17641.18 -17641.18 -17726.076 -17726.076 328.55737 328.55737 31234.242 31234.242 766.59989 766.59989 54000 -17638.7 -17638.7 -17726.401 -17726.401 339.41256 339.41256 31218.782 31218.782 1995.0616 1995.0616 Loop time of 18.4996 on 1 procs for 1000 steps with 2000 atoms Performance: 4.670 ns/day, 5.139 hours/ns, 54.055 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.215 | 18.215 | 18.215 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026687 | 0.026687 | 0.026687 | 0.0 | 0.14 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19585 | 0.19585 | 0.19585 | 0.0 | 1.06 Other | | 0.06232 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224016 ave 224016 max 224016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224016 Ave neighs/atom = 112.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.584087620993, Press = 0.129051606763576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17638.7 -17638.7 -17726.401 -17726.401 339.41256 339.41256 31218.782 31218.782 1995.0616 1995.0616 55000 -17641.759 -17641.759 -17727.073 -17727.073 330.17614 330.17614 31215.204 31215.204 2282.5188 2282.5188 Loop time of 17.5665 on 1 procs for 1000 steps with 2000 atoms Performance: 4.918 ns/day, 4.880 hours/ns, 56.927 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.235 | 17.235 | 17.235 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086968 | 0.086968 | 0.086968 | 0.0 | 0.50 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.21189 | 0.21189 | 0.21189 | 0.0 | 1.21 Other | | 0.03231 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 112.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.674516331242, Press = 1.75148959281226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17641.759 -17641.759 -17727.073 -17727.073 330.17614 330.17614 31215.204 31215.204 2282.5188 2282.5188 56000 -17643.499 -17643.499 -17729.249 -17729.249 331.86254 331.86254 31240.351 31240.351 -1028.2981 -1028.2981 Loop time of 17.164 on 1 procs for 1000 steps with 2000 atoms Performance: 5.034 ns/day, 4.768 hours/ns, 58.261 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.863 | 16.863 | 16.863 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086793 | 0.086793 | 0.086793 | 0.0 | 0.51 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.20166 | 0.20166 | 0.20166 | 0.0 | 1.17 Other | | 0.01211 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.673452098479, Press = 1.42672181812099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17643.499 -17643.499 -17729.249 -17729.249 331.86254 331.86254 31240.351 31240.351 -1028.2981 -1028.2981 57000 -17640.827 -17640.827 -17727.535 -17727.535 335.56713 335.56713 31254.203 31254.203 -2189.7517 -2189.7517 Loop time of 17.644 on 1 procs for 1000 steps with 2000 atoms Performance: 4.897 ns/day, 4.901 hours/ns, 56.676 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.312 | 17.312 | 17.312 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086964 | 0.086964 | 0.086964 | 0.0 | 0.49 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.21249 | 0.21249 | 0.21249 | 0.0 | 1.20 Other | | 0.03235 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.692626822497, Press = 1.88255069602413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17640.827 -17640.827 -17727.535 -17727.535 335.56713 335.56713 31254.203 31254.203 -2189.7517 -2189.7517 58000 -17637.091 -17637.091 -17727.265 -17727.265 348.98307 348.98307 31261.417 31261.417 -3517.5242 -3517.5242 Loop time of 17.2499 on 1 procs for 1000 steps with 2000 atoms Performance: 5.009 ns/day, 4.792 hours/ns, 57.971 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.02 | 17.02 | 17.02 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046633 | 0.046633 | 0.046633 | 0.0 | 0.27 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17136 | 0.17136 | 0.17136 | 0.0 | 0.99 Other | | 0.01191 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.722206990726, Press = -0.534900272100427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17637.091 -17637.091 -17727.265 -17727.265 348.98307 348.98307 31261.417 31261.417 -3517.5242 -3517.5242 59000 -17639.776 -17639.776 -17725.781 -17725.781 332.8454 332.8454 31233.569 31233.569 1453.0227 1453.0227 Loop time of 16.7137 on 1 procs for 1000 steps with 2000 atoms Performance: 5.169 ns/day, 4.643 hours/ns, 59.831 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.422 | 16.422 | 16.422 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066904 | 0.066904 | 0.066904 | 0.0 | 0.40 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17233 | 0.17233 | 0.17233 | 0.0 | 1.03 Other | | 0.0524 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224016 ave 224016 max 224016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224016 Ave neighs/atom = 112.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.736015586769, Press = 1.47742010029835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17639.776 -17639.776 -17725.781 -17725.781 332.8454 332.8454 31233.569 31233.569 1453.0227 1453.0227 60000 -17642.436 -17642.436 -17728.421 -17728.421 332.76939 332.76939 31231.539 31231.539 138.04951 138.04951 Loop time of 17.0128 on 1 procs for 1000 steps with 2000 atoms Performance: 5.079 ns/day, 4.726 hours/ns, 58.779 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.662 | 16.662 | 16.662 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10692 | 0.10692 | 0.10692 | 0.0 | 0.63 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.21207 | 0.21207 | 0.21207 | 0.0 | 1.25 Other | | 0.03217 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224020 ave 224020 max 224020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224020 Ave neighs/atom = 112.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.763681830253, Press = 1.56390118531535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17642.436 -17642.436 -17728.421 -17728.421 332.76939 332.76939 31231.539 31231.539 138.04951 138.04951 61000 -17639.208 -17639.208 -17725.971 -17725.971 335.78499 335.78499 31257.891 31257.891 -2244.3224 -2244.3224 Loop time of 16.7547 on 1 procs for 1000 steps with 2000 atoms Performance: 5.157 ns/day, 4.654 hours/ns, 59.685 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.471 | 16.471 | 16.471 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026772 | 0.026772 | 0.026772 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22274 | 0.22274 | 0.22274 | 0.0 | 1.33 Other | | 0.03461 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.810082279425, Press = -0.0796608610168551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17639.208 -17639.208 -17725.971 -17725.971 335.78499 335.78499 31257.891 31257.891 -2244.3224 -2244.3224 62000 -17640.297 -17640.297 -17727.264 -17727.264 336.56984 336.56984 31236.597 31236.597 904.38221 904.38221 Loop time of 15.9503 on 1 procs for 1000 steps with 2000 atoms Performance: 5.417 ns/day, 4.431 hours/ns, 62.695 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.618 | 15.618 | 15.618 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046952 | 0.046952 | 0.046952 | 0.0 | 0.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.27362 | 0.27362 | 0.27362 | 0.0 | 1.72 Other | | 0.01213 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.793625646153, Press = 0.408127442771233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17640.297 -17640.297 -17727.264 -17727.264 336.56984 336.56984 31236.597 31236.597 904.38221 904.38221 63000 -17644.708 -17644.708 -17727.593 -17727.593 320.77305 320.77305 31195.145 31195.145 4433.2363 4433.2363 Loop time of 17.337 on 1 procs for 1000 steps with 2000 atoms Performance: 4.984 ns/day, 4.816 hours/ns, 57.680 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.008 | 17.008 | 17.008 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026787 | 0.026787 | 0.026787 | 0.0 | 0.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28978 | 0.28978 | 0.28978 | 0.0 | 1.67 Other | | 0.01217 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224016 ave 224016 max 224016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224016 Ave neighs/atom = 112.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.782134274052, Press = 0.900274748663186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17644.708 -17644.708 -17727.593 -17727.593 320.77305 320.77305 31195.145 31195.145 4433.2363 4433.2363 64000 -17642.053 -17642.053 -17728.468 -17728.468 334.43378 334.43378 31241.772 31241.772 -1340.4472 -1340.4472 Loop time of 16.8474 on 1 procs for 1000 steps with 2000 atoms Performance: 5.128 ns/day, 4.680 hours/ns, 59.356 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.537 | 16.537 | 16.537 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06669 | 0.06669 | 0.06669 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21141 | 0.21141 | 0.21141 | 0.0 | 1.25 Other | | 0.0321 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.770655249678, Press = 0.857498667164094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17642.053 -17642.053 -17728.468 -17728.468 334.43378 334.43378 31241.772 31241.772 -1340.4472 -1340.4472 65000 -17639.588 -17639.588 -17726.927 -17726.927 338.01355 338.01355 31214.923 31214.923 2692.5684 2692.5684 Loop time of 16.4864 on 1 procs for 1000 steps with 2000 atoms Performance: 5.241 ns/day, 4.580 hours/ns, 60.656 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.174 | 16.174 | 16.174 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046822 | 0.046822 | 0.046822 | 0.0 | 0.28 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2329 | 0.2329 | 0.2329 | 0.0 | 1.41 Other | | 0.03222 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.722743907677, Press = 1.00207975129304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17639.588 -17639.588 -17726.927 -17726.927 338.01355 338.01355 31214.923 31214.923 2692.5684 2692.5684 66000 -17641.812 -17641.812 -17729.864 -17729.864 340.7718 340.7718 31215.939 31215.939 3118.3785 3118.3785 Loop time of 16.0517 on 1 procs for 1000 steps with 2000 atoms Performance: 5.383 ns/day, 4.459 hours/ns, 62.299 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.811 | 15.811 | 15.811 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066509 | 0.066509 | 0.066509 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16174 | 0.16174 | 0.16174 | 0.0 | 1.01 Other | | 0.01231 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.75165693682, Press = 1.07836629834364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17641.812 -17641.812 -17729.864 -17729.864 340.7718 340.7718 31215.939 31215.939 3118.3785 3118.3785 67000 -17641.544 -17641.544 -17729.244 -17729.244 339.41012 339.41012 31196.374 31196.374 5107.1932 5107.1932 Loop time of 16.1166 on 1 procs for 1000 steps with 2000 atoms Performance: 5.361 ns/day, 4.477 hours/ns, 62.048 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.923 | 15.923 | 15.923 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026551 | 0.026551 | 0.026551 | 0.0 | 0.16 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.155 | 0.155 | 0.155 | 0.0 | 0.96 Other | | 0.01201 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.804867913072, Press = 1.58651352849572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17641.544 -17641.544 -17729.244 -17729.244 339.41012 339.41012 31196.374 31196.374 5107.1932 5107.1932 68000 -17642.905 -17642.905 -17728.279 -17728.279 330.40328 330.40328 31263.963 31263.963 -3668.9525 -3668.9525 Loop time of 16.3955 on 1 procs for 1000 steps with 2000 atoms Performance: 5.270 ns/day, 4.554 hours/ns, 60.992 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.145 | 16.145 | 16.145 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046278 | 0.046278 | 0.046278 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15179 | 0.15179 | 0.15179 | 0.0 | 0.93 Other | | 0.05229 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.801364212865, Press = 0.992093622796491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17642.905 -17642.905 -17728.279 -17728.279 330.40328 330.40328 31263.963 31263.963 -3668.9525 -3668.9525 69000 -17641.509 -17641.509 -17726.873 -17726.873 330.36721 330.36721 31237.595 31237.595 55.958161 55.958161 Loop time of 15.2732 on 1 procs for 1000 steps with 2000 atoms Performance: 5.657 ns/day, 4.243 hours/ns, 65.474 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.043 | 15.043 | 15.043 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026336 | 0.026336 | 0.026336 | 0.0 | 0.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19221 | 0.19221 | 0.19221 | 0.0 | 1.26 Other | | 0.01199 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224016 ave 224016 max 224016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224016 Ave neighs/atom = 112.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.811753443976, Press = 1.17653267130588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17641.509 -17641.509 -17726.873 -17726.873 330.36721 330.36721 31237.595 31237.595 55.958161 55.958161 70000 -17643.125 -17643.125 -17728.405 -17728.405 330.04075 330.04075 31238.81 31238.81 -605.79831 -605.79831 Loop time of 15.3343 on 1 procs for 1000 steps with 2000 atoms Performance: 5.634 ns/day, 4.260 hours/ns, 65.213 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.064 | 15.064 | 15.064 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046519 | 0.046519 | 0.046519 | 0.0 | 0.30 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19181 | 0.19181 | 0.19181 | 0.0 | 1.25 Other | | 0.03209 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 112.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.774045524123, Press = 1.36605204656538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17643.125 -17643.125 -17728.405 -17728.405 330.04075 330.04075 31238.81 31238.81 -605.79831 -605.79831 71000 -17642.17 -17642.17 -17728.665 -17728.665 334.74556 334.74556 31251.474 31251.474 -1939.3434 -1939.3434 Loop time of 15.1992 on 1 procs for 1000 steps with 2000 atoms Performance: 5.685 ns/day, 4.222 hours/ns, 65.793 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.009 | 15.009 | 15.009 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046604 | 0.046604 | 0.046604 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13149 | 0.13149 | 0.13149 | 0.0 | 0.87 Other | | 0.01205 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.782327820531, Press = 0.049112720175735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17642.17 -17642.17 -17728.665 -17728.665 334.74556 334.74556 31251.474 31251.474 -1939.3434 -1939.3434 72000 -17640.209 -17640.209 -17726.703 -17726.703 334.73942 334.73942 31224.824 31224.824 2227.8707 2227.8707 Loop time of 14.6545 on 1 procs for 1000 steps with 2000 atoms Performance: 5.896 ns/day, 4.071 hours/ns, 68.238 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.402 | 14.402 | 14.402 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02679 | 0.02679 | 0.02679 | 0.0 | 0.18 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21377 | 0.21377 | 0.21377 | 0.0 | 1.46 Other | | 0.0121 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.765538274731, Press = 0.798790372777319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17640.209 -17640.209 -17726.703 -17726.703 334.73942 334.73942 31224.824 31224.824 2227.8707 2227.8707 73000 -17645.103 -17645.103 -17727.388 -17727.388 318.45178 318.45178 31247.367 31247.367 -1760.9162 -1760.9162 Loop time of 14.0231 on 1 procs for 1000 steps with 2000 atoms Performance: 6.161 ns/day, 3.895 hours/ns, 71.311 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.693 | 13.693 | 13.693 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046196 | 0.046196 | 0.046196 | 0.0 | 0.33 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.25217 | 0.25217 | 0.25217 | 0.0 | 1.80 Other | | 0.03198 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.723719511789, Press = 0.778089502288609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17645.103 -17645.103 -17727.388 -17727.388 318.45178 318.45178 31247.367 31247.367 -1760.9162 -1760.9162 74000 -17641.461 -17641.461 -17727.01 -17727.01 331.0813 331.0813 31227.469 31227.469 2148.7939 2148.7939 Loop time of 14.8484 on 1 procs for 1000 steps with 2000 atoms Performance: 5.819 ns/day, 4.125 hours/ns, 67.347 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.576 | 14.576 | 14.576 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027204 | 0.027204 | 0.027204 | 0.0 | 0.18 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2126 | 0.2126 | 0.2126 | 0.0 | 1.43 Other | | 0.03214 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.697164486401, Press = 1.08765623809522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17641.461 -17641.461 -17727.01 -17727.01 331.0813 331.0813 31227.469 31227.469 2148.7939 2148.7939 75000 -17642.233 -17642.233 -17728.21 -17728.21 332.74045 332.74045 31211.544 31211.544 3377.7871 3377.7871 Loop time of 14.4163 on 1 procs for 1000 steps with 2000 atoms Performance: 5.993 ns/day, 4.005 hours/ns, 69.366 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.104 | 14.104 | 14.104 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066679 | 0.066679 | 0.066679 | 0.0 | 0.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2334 | 0.2334 | 0.2334 | 0.0 | 1.62 Other | | 0.01229 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 112.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.678752538981, Press = 1.07529423013868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17642.233 -17642.233 -17728.21 -17728.21 332.74045 332.74045 31211.544 31211.544 3377.7871 3377.7871 76000 -17643.908 -17643.908 -17728.61 -17728.61 327.80383 327.80383 31215.743 31215.743 1620.1147 1620.1147 Loop time of 14.4676 on 1 procs for 1000 steps with 2000 atoms Performance: 5.972 ns/day, 4.019 hours/ns, 69.120 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.217 | 14.217 | 14.217 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066214 | 0.066214 | 0.066214 | 0.0 | 0.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15202 | 0.15202 | 0.15202 | 0.0 | 1.05 Other | | 0.03205 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224014 ave 224014 max 224014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224014 Ave neighs/atom = 112.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.688895718229, Press = 1.47430654633283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17643.908 -17643.908 -17728.61 -17728.61 327.80383 327.80383 31215.743 31215.743 1620.1147 1620.1147 77000 -17640.974 -17640.974 -17727.263 -17727.263 333.94442 333.94442 31238.962 31238.962 174.94367 174.94367 Loop time of 13.8119 on 1 procs for 1000 steps with 2000 atoms Performance: 6.255 ns/day, 3.837 hours/ns, 72.402 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.56 | 13.56 | 13.56 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046561 | 0.046561 | 0.046561 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15293 | 0.15293 | 0.15293 | 0.0 | 1.11 Other | | 0.05233 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224016 ave 224016 max 224016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224016 Ave neighs/atom = 112.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.737847915646, Press = 0.871942840688344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17640.974 -17640.974 -17727.263 -17727.263 333.94442 333.94442 31238.962 31238.962 174.94367 174.94367 78000 -17638.876 -17638.876 -17725.772 -17725.772 336.29684 336.29684 31225.769 31225.769 2759.969 2759.969 Loop time of 13.7783 on 1 procs for 1000 steps with 2000 atoms Performance: 6.271 ns/day, 3.827 hours/ns, 72.578 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.546 | 13.546 | 13.546 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04667 | 0.04667 | 0.04667 | 0.0 | 0.34 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13294 | 0.13294 | 0.13294 | 0.0 | 0.96 Other | | 0.0523 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224014 ave 224014 max 224014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224014 Ave neighs/atom = 112.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.763529230279, Press = 0.829236813257729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17638.876 -17638.876 -17725.772 -17725.772 336.29684 336.29684 31225.769 31225.769 2759.969 2759.969 79000 -17642.011 -17642.011 -17727.758 -17727.758 331.8497 331.8497 31255.362 31255.362 -2316.435 -2316.435 Loop time of 14.1044 on 1 procs for 1000 steps with 2000 atoms Performance: 6.126 ns/day, 3.918 hours/ns, 70.900 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.853 | 13.853 | 13.853 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046923 | 0.046923 | 0.046923 | 0.0 | 0.33 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.19227 | 0.19227 | 0.19227 | 0.0 | 1.36 Other | | 0.01225 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.764264877662, Press = 0.534859355786541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17642.011 -17642.011 -17727.758 -17727.758 331.8497 331.8497 31255.362 31255.362 -2316.435 -2316.435 80000 -17643.228 -17643.228 -17729.072 -17729.072 332.22717 332.22717 31212.366 31212.366 2836.7624 2836.7624 Loop time of 14.3581 on 1 procs for 1000 steps with 2000 atoms Performance: 6.017 ns/day, 3.988 hours/ns, 69.647 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.167 | 14.167 | 14.167 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046826 | 0.046826 | 0.046826 | 0.0 | 0.33 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.13253 | 0.13253 | 0.13253 | 0.0 | 0.92 Other | | 0.01208 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224018 ave 224018 max 224018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224018 Ave neighs/atom = 112.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.760786664213, Press = 0.84768330557694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17643.228 -17643.228 -17729.072 -17729.072 332.22717 332.22717 31212.366 31212.366 2836.7624 2836.7624 81000 -17640.041 -17640.041 -17726.47 -17726.47 334.48981 334.48981 31238.465 31238.465 -226.30288 -226.30288 Loop time of 13.0739 on 1 procs for 1000 steps with 2000 atoms Performance: 6.609 ns/day, 3.632 hours/ns, 76.488 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.882 | 12.882 | 12.882 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026759 | 0.026759 | 0.026759 | 0.0 | 0.20 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.11303 | 0.11303 | 0.11303 | 0.0 | 0.86 Other | | 0.05235 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.781740661406, Press = 0.278919353085102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17640.041 -17640.041 -17726.47 -17726.47 334.48981 334.48981 31238.465 31238.465 -226.30288 -226.30288 82000 -17643.279 -17643.279 -17729.328 -17729.328 333.01884 333.01884 31250.745 31250.745 -2673.1793 -2673.1793 Loop time of 14.5103 on 1 procs for 1000 steps with 2000 atoms Performance: 5.954 ns/day, 4.031 hours/ns, 68.917 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.318 | 14.318 | 14.318 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026781 | 0.026781 | 0.026781 | 0.0 | 0.18 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1528 | 0.1528 | 0.1528 | 0.0 | 1.05 Other | | 0.01226 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.77627808168, Press = -0.0645267003793686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17643.279 -17643.279 -17729.328 -17729.328 333.01884 333.01884 31250.745 31250.745 -2673.1793 -2673.1793 83000 -17638.213 -17638.213 -17725.65 -17725.65 338.39017 338.39017 31229.539 31229.539 1970.8662 1970.8662 Loop time of 11.5159 on 1 procs for 1000 steps with 2000 atoms Performance: 7.503 ns/day, 3.199 hours/ns, 86.837 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.325 | 11.325 | 11.325 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026395 | 0.026395 | 0.026395 | 0.0 | 0.23 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15209 | 0.15209 | 0.15209 | 0.0 | 1.32 Other | | 0.01208 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224014 ave 224014 max 224014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224014 Ave neighs/atom = 112.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.813054823544, Press = 0.156788126891109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17638.213 -17638.213 -17725.65 -17725.65 338.39017 338.39017 31229.539 31229.539 1970.8662 1970.8662 84000 -17641.488 -17641.488 -17729.017 -17729.017 338.74707 338.74707 31263.847 31263.847 -4447.8712 -4447.8712 Loop time of 14.8014 on 1 procs for 1000 steps with 2000 atoms Performance: 5.837 ns/day, 4.111 hours/ns, 67.561 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.59 | 14.59 | 14.59 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046602 | 0.046602 | 0.046602 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1328 | 0.1328 | 0.1328 | 0.0 | 0.90 Other | | 0.03227 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 112.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.81140004737, Press = 0.977956581152073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17641.488 -17641.488 -17729.017 -17729.017 338.74707 338.74707 31263.847 31263.847 -4447.8712 -4447.8712 85000 -17642.173 -17642.173 -17727.753 -17727.753 331.20253 331.20253 31240.607 31240.607 -459.1775 -459.1775 Loop time of 16.3555 on 1 procs for 1000 steps with 2000 atoms Performance: 5.283 ns/day, 4.543 hours/ns, 61.142 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.074 | 16.074 | 16.074 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086494 | 0.086494 | 0.086494 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18275 | 0.18275 | 0.18275 | 0.0 | 1.12 Other | | 0.01214 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.81330460928, Press = 0.236964821610918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17642.173 -17642.173 -17727.753 -17727.753 331.20253 331.20253 31240.607 31240.607 -459.1775 -459.1775 86000 -17639.132 -17639.132 -17725.269 -17725.269 333.35938 333.35938 31280.427 31280.427 -4087.8973 -4087.8973 Loop time of 18.3798 on 1 procs for 1000 steps with 2000 atoms Performance: 4.701 ns/day, 5.105 hours/ns, 54.408 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.988 | 17.988 | 17.988 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066668 | 0.066668 | 0.066668 | 0.0 | 0.36 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.29288 | 0.29288 | 0.29288 | 0.0 | 1.59 Other | | 0.03203 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.821649529552, Press = 0.584521986427325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17639.132 -17639.132 -17725.269 -17725.269 333.35938 333.35938 31280.427 31280.427 -4087.8973 -4087.8973 87000 -17644.131 -17644.131 -17727.899 -17727.899 324.18979 324.18979 31247.793 31247.793 -974.26905 -974.26905 Loop time of 19.0607 on 1 procs for 1000 steps with 2000 atoms Performance: 4.533 ns/day, 5.295 hours/ns, 52.464 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.793 | 18.793 | 18.793 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086406 | 0.086406 | 0.086406 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14978 | 0.14978 | 0.14978 | 0.0 | 0.79 Other | | 0.03187 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.861770146925, Press = 0.95117371632643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17644.131 -17644.131 -17727.899 -17727.899 324.18979 324.18979 31247.793 31247.793 -974.26905 -974.26905 88000 -17640.466 -17640.466 -17728.32 -17728.32 340.00305 340.00305 31216.445 31216.445 3022.2565 3022.2565 Loop time of 19.2859 on 1 procs for 1000 steps with 2000 atoms Performance: 4.480 ns/day, 5.357 hours/ns, 51.851 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.928 | 18.928 | 18.928 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12632 | 0.12632 | 0.12632 | 0.0 | 0.65 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21998 | 0.21998 | 0.21998 | 0.0 | 1.14 Other | | 0.01181 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.860567013729, Press = 0.497773692786095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17640.466 -17640.466 -17728.32 -17728.32 340.00305 340.00305 31216.445 31216.445 3022.2565 3022.2565 89000 -17644.845 -17644.845 -17728.747 -17728.747 324.70907 324.70907 31217.461 31217.461 1989.3659 1989.3659 Loop time of 19.27 on 1 procs for 1000 steps with 2000 atoms Performance: 4.484 ns/day, 5.353 hours/ns, 51.894 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.921 | 18.921 | 18.921 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02652 | 0.02652 | 0.02652 | 0.0 | 0.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2503 | 0.2503 | 0.2503 | 0.0 | 1.30 Other | | 0.07202 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.84925806699, Press = 0.67414083827051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17644.845 -17644.845 -17728.747 -17728.747 324.70907 324.70907 31217.461 31217.461 1989.3659 1989.3659 90000 -17642.249 -17642.249 -17726.244 -17726.244 325.06991 325.06991 31240.153 31240.153 -120.73259 -120.73259 Loop time of 19.2721 on 1 procs for 1000 steps with 2000 atoms Performance: 4.483 ns/day, 5.353 hours/ns, 51.888 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.865 | 18.865 | 18.865 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14706 | 0.14706 | 0.14706 | 0.0 | 0.76 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24813 | 0.24813 | 0.24813 | 0.0 | 1.29 Other | | 0.01197 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224016 ave 224016 max 224016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224016 Ave neighs/atom = 112.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.836668247569, Press = 0.488081490706922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17642.249 -17642.249 -17726.244 -17726.244 325.06991 325.06991 31240.153 31240.153 -120.73259 -120.73259 91000 -17641.858 -17641.858 -17729.655 -17729.655 339.78352 339.78352 31252.684 31252.684 -2655.6575 -2655.6575 Loop time of 18.3575 on 1 procs for 1000 steps with 2000 atoms Performance: 4.707 ns/day, 5.099 hours/ns, 54.474 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.994 | 17.994 | 17.994 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066608 | 0.066608 | 0.066608 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28547 | 0.28547 | 0.28547 | 0.0 | 1.56 Other | | 0.01191 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 112.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.804852639169, Press = 1.08391639001966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17641.858 -17641.858 -17729.655 -17729.655 339.78352 339.78352 31252.684 31252.684 -2655.6575 -2655.6575 92000 -17640.784 -17640.784 -17727.969 -17727.969 337.41646 337.41646 31241.364 31241.364 -685.10636 -685.10636 Loop time of 18.4512 on 1 procs for 1000 steps with 2000 atoms Performance: 4.683 ns/day, 5.125 hours/ns, 54.197 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.122 | 18.122 | 18.122 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0667 | 0.0667 | 0.0667 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21008 | 0.21008 | 0.21008 | 0.0 | 1.14 Other | | 0.05192 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.825832668843, Press = 0.451558988217975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17640.784 -17640.784 -17727.969 -17727.969 337.41646 337.41646 31241.364 31241.364 -685.10636 -685.10636 93000 -17639.962 -17639.962 -17725.602 -17725.602 331.43714 331.43714 31261.225 31261.225 -1746.2987 -1746.2987 Loop time of 19.9762 on 1 procs for 1000 steps with 2000 atoms Performance: 4.325 ns/day, 5.549 hours/ns, 50.060 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.637 | 19.637 | 19.637 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056728 | 0.056728 | 0.056728 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24998 | 0.24998 | 0.24998 | 0.0 | 1.25 Other | | 0.03199 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.816118498859, Press = -0.172998661031016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17639.962 -17639.962 -17725.602 -17725.602 331.43714 331.43714 31261.225 31261.225 -1746.2987 -1746.2987 94000 -17644.823 -17644.823 -17729.312 -17729.312 326.98309 326.98309 31218.721 31218.721 1249.7023 1249.7023 Loop time of 19.4065 on 1 procs for 1000 steps with 2000 atoms Performance: 4.452 ns/day, 5.391 hours/ns, 51.529 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.916 | 18.916 | 18.916 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10684 | 0.10684 | 0.10684 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31127 | 0.31127 | 0.31127 | 0.0 | 1.60 Other | | 0.07223 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.801512530774, Press = -0.316271240444563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17644.823 -17644.823 -17729.312 -17729.312 326.98309 326.98309 31218.721 31218.721 1249.7023 1249.7023 95000 -17640.664 -17640.664 -17725.268 -17725.268 327.42394 327.42394 31254.127 31254.127 -916.39984 -916.39984 Loop time of 19.4915 on 1 procs for 1000 steps with 2000 atoms Performance: 4.433 ns/day, 5.414 hours/ns, 51.304 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.143 | 19.143 | 19.143 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086513 | 0.086513 | 0.086513 | 0.0 | 0.44 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.23004 | 0.23004 | 0.23004 | 0.0 | 1.18 Other | | 0.03205 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224016 ave 224016 max 224016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224016 Ave neighs/atom = 112.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.783424898079, Press = 0.0127077467047822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17640.664 -17640.664 -17725.268 -17725.268 327.42394 327.42394 31254.127 31254.127 -916.39984 -916.39984 96000 -17638.048 -17638.048 -17725.535 -17725.535 338.5832 338.5832 31245.636 31245.636 -1166.7888 -1166.7888 Loop time of 18.8586 on 1 procs for 1000 steps with 2000 atoms Performance: 4.581 ns/day, 5.239 hours/ns, 53.026 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.378 | 18.378 | 18.378 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089045 | 0.089045 | 0.089045 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.35972 | 0.35972 | 0.35972 | 0.0 | 1.91 Other | | 0.03204 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 112.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.77559259665, Press = -0.736912782001655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17638.048 -17638.048 -17725.535 -17725.535 338.5832 338.5832 31245.636 31245.636 -1166.7888 -1166.7888 97000 -17644.758 -17644.758 -17729.254 -17729.254 327.00718 327.00718 31244.177 31244.177 -1338.3554 -1338.3554 Loop time of 19.4131 on 1 procs for 1000 steps with 2000 atoms Performance: 4.451 ns/day, 5.393 hours/ns, 51.512 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.023 | 19.023 | 19.023 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086919 | 0.086919 | 0.086919 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27071 | 0.27071 | 0.27071 | 0.0 | 1.39 Other | | 0.03204 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.789116945181, Press = 0.0756366879660548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17644.758 -17644.758 -17729.254 -17729.254 327.00718 327.00718 31244.177 31244.177 -1338.3554 -1338.3554 98000 -17642.419 -17642.419 -17728.192 -17728.192 331.94885 331.94885 31238.096 31238.096 -643.99055 -643.99055 Loop time of 18.8267 on 1 procs for 1000 steps with 2000 atoms Performance: 4.589 ns/day, 5.230 hours/ns, 53.116 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.448 | 18.448 | 18.448 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13702 | 0.13702 | 0.13702 | 0.0 | 0.73 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23001 | 0.23001 | 0.23001 | 0.0 | 1.22 Other | | 0.01199 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.803232439229, Press = 0.857929487123631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -17642.419 -17642.419 -17728.192 -17728.192 331.94885 331.94885 31238.096 31238.096 -643.99055 -643.99055 99000 -17639.235 -17639.235 -17726.191 -17726.191 336.52931 336.52931 31269.29 31269.29 -2919.8599 -2919.8599 Loop time of 17.9618 on 1 procs for 1000 steps with 2000 atoms Performance: 4.810 ns/day, 4.989 hours/ns, 55.674 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.562 | 17.562 | 17.562 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066949 | 0.066949 | 0.066949 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27099 | 0.27099 | 0.27099 | 0.0 | 1.51 Other | | 0.06203 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.824780946534, Press = 0.368695123151785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -17639.235 -17639.235 -17726.191 -17726.191 336.52931 336.52931 31269.29 31269.29 -2919.8599 -2919.8599 100000 -17642.711 -17642.711 -17725.932 -17725.932 322.07429 322.07429 31226.435 31226.435 2790.9115 2790.9115 Loop time of 17.7361 on 1 procs for 1000 steps with 2000 atoms Performance: 4.871 ns/day, 4.927 hours/ns, 56.382 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.474 | 17.474 | 17.474 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046491 | 0.046491 | 0.046491 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20337 | 0.20337 | 0.20337 | 0.0 | 1.15 Other | | 0.01193 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.864565014764, Press = 0.37792456919961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -17642.711 -17642.711 -17725.932 -17725.932 322.07429 322.07429 31226.435 31226.435 2790.9115 2790.9115 101000 -17641.713 -17641.713 -17728.363 -17728.363 335.34429 335.34429 31240.162 31240.162 -1106.4765 -1106.4765 Loop time of 17.1072 on 1 procs for 1000 steps with 2000 atoms Performance: 5.050 ns/day, 4.752 hours/ns, 58.455 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.757 | 16.757 | 16.757 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10675 | 0.10675 | 0.10675 | 0.0 | 0.62 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23171 | 0.23171 | 0.23171 | 0.0 | 1.35 Other | | 0.0121 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.871715231628, Press = 0.756602801684911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -17641.713 -17641.713 -17728.363 -17728.363 335.34429 335.34429 31240.162 31240.162 -1106.4765 -1106.4765 102000 -17642.525 -17642.525 -17729.222 -17729.222 335.52742 335.52742 31242.526 31242.526 -1844.5734 -1844.5734 Loop time of 15.1739 on 1 procs for 1000 steps with 2000 atoms Performance: 5.694 ns/day, 4.215 hours/ns, 65.903 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.944 | 14.944 | 14.944 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046319 | 0.046319 | 0.046319 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15162 | 0.15162 | 0.15162 | 0.0 | 1.00 Other | | 0.03192 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224014 ave 224014 max 224014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224014 Ave neighs/atom = 112.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.83610093174, Press = 0.67051698186352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -17642.525 -17642.525 -17729.222 -17729.222 335.52742 335.52742 31242.526 31242.526 -1844.5734 -1844.5734 103000 -17642.466 -17642.466 -17730.141 -17730.141 339.31233 339.31233 31240.352 31240.352 -2036.6031 -2036.6031 Loop time of 16.5586 on 1 procs for 1000 steps with 2000 atoms Performance: 5.218 ns/day, 4.600 hours/ns, 60.392 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.289 | 16.289 | 16.289 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046682 | 0.046682 | 0.046682 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21143 | 0.21143 | 0.21143 | 0.0 | 1.28 Other | | 0.01186 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.833463765051, Press = 0.65791339126272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -17642.466 -17642.466 -17730.141 -17730.141 339.31233 339.31233 31240.352 31240.352 -2036.6031 -2036.6031 104000 -17641.222 -17641.222 -17728.499 -17728.499 337.77256 337.77256 31242.299 31242.299 -1278.3446 -1278.3446 Loop time of 16.593 on 1 procs for 1000 steps with 2000 atoms Performance: 5.207 ns/day, 4.609 hours/ns, 60.267 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.243 | 16.243 | 16.243 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046525 | 0.046525 | 0.046525 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.29175 | 0.29175 | 0.29175 | 0.0 | 1.76 Other | | 0.01198 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.812290542256, Press = 1.24691798745665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -17641.222 -17641.222 -17728.499 -17728.499 337.77256 337.77256 31242.299 31242.299 -1278.3446 -1278.3446 105000 -17643.406 -17643.406 -17728.556 -17728.556 329.53987 329.53987 31263.285 31263.285 -3405.7948 -3405.7948 Loop time of 16.7793 on 1 procs for 1000 steps with 2000 atoms Performance: 5.149 ns/day, 4.661 hours/ns, 59.597 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.429 | 16.429 | 16.429 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08674 | 0.08674 | 0.08674 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25181 | 0.25181 | 0.25181 | 0.0 | 1.50 Other | | 0.0122 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.81270282109, Press = 0.611108401316729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -17643.406 -17643.406 -17728.556 -17728.556 329.53987 329.53987 31263.285 31263.285 -3405.7948 -3405.7948 106000 -17641.499 -17641.499 -17727.574 -17727.574 333.12023 333.12023 31235.054 31235.054 -8.0081858 -8.0081858 Loop time of 15.1263 on 1 procs for 1000 steps with 2000 atoms Performance: 5.712 ns/day, 4.202 hours/ns, 66.110 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.811 | 14.811 | 14.811 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089232 | 0.089232 | 0.089232 | 0.0 | 0.59 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21401 | 0.21401 | 0.21401 | 0.0 | 1.41 Other | | 0.01205 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.849659610388, Press = 1.12307784763888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -17641.499 -17641.499 -17727.574 -17727.574 333.12023 333.12023 31235.054 31235.054 -8.0081858 -8.0081858 107000 -17639.332 -17639.332 -17727.373 -17727.373 340.72608 340.72608 31231.225 31231.225 601.86894 601.86894 Loop time of 14.0388 on 1 procs for 1000 steps with 2000 atoms Performance: 6.154 ns/day, 3.900 hours/ns, 71.231 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.629 | 13.629 | 13.629 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1066 | 0.1066 | 0.1066 | 0.0 | 0.76 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.27135 | 0.27135 | 0.27135 | 0.0 | 1.93 Other | | 0.03219 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 112.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.858605625449, Press = 1.18499261738743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -17639.332 -17639.332 -17727.373 -17727.373 340.72608 340.72608 31231.225 31231.225 601.86894 601.86894 108000 -17642.862 -17642.862 -17726.009 -17726.009 321.78851 321.78851 31263.568 31263.568 -4046.6608 -4046.6608 Loop time of 15.3106 on 1 procs for 1000 steps with 2000 atoms Performance: 5.643 ns/day, 4.253 hours/ns, 65.314 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.06 | 15.06 | 15.06 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06646 | 0.06646 | 0.06646 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.152 | 0.152 | 0.152 | 0.0 | 0.99 Other | | 0.0318 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.834010601964, Press = 0.105524560091878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -17642.862 -17642.862 -17726.009 -17726.009 321.78851 321.78851 31263.568 31263.568 -4046.6608 -4046.6608 109000 -17642.084 -17642.084 -17727.383 -17727.383 330.11841 330.11841 31243.559 31243.559 -1776.8961 -1776.8961 Loop time of 15.0418 on 1 procs for 1000 steps with 2000 atoms Performance: 5.744 ns/day, 4.178 hours/ns, 66.482 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.661 | 14.661 | 14.661 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046741 | 0.046741 | 0.046741 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30239 | 0.30239 | 0.30239 | 0.0 | 2.01 Other | | 0.03211 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.833887359705, Press = -0.132985586231259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -17642.084 -17642.084 -17727.383 -17727.383 330.11841 330.11841 31243.559 31243.559 -1776.8961 -1776.8961 110000 -17640.082 -17640.082 -17726.211 -17726.211 333.32916 333.32916 31241.787 31241.787 -434.22542 -434.22542 Loop time of 14.6315 on 1 procs for 1000 steps with 2000 atoms Performance: 5.905 ns/day, 4.064 hours/ns, 68.346 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.321 | 14.321 | 14.321 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026554 | 0.026554 | 0.026554 | 0.0 | 0.18 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.21209 | 0.21209 | 0.21209 | 0.0 | 1.45 Other | | 0.07202 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.828000644473, Press = 0.419104398543786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -17640.082 -17640.082 -17726.211 -17726.211 333.32916 333.32916 31241.787 31241.787 -434.22542 -434.22542 111000 -17641.309 -17641.309 -17728.141 -17728.141 336.04815 336.04815 31238.489 31238.489 -529.62987 -529.62987 Loop time of 14.5904 on 1 procs for 1000 steps with 2000 atoms Performance: 5.922 ns/day, 4.053 hours/ns, 68.538 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.421 | 14.421 | 14.421 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046323 | 0.046323 | 0.046323 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11088 | 0.11088 | 0.11088 | 0.0 | 0.76 Other | | 0.01178 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224016 ave 224016 max 224016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224016 Ave neighs/atom = 112.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.833883604794, Press = 0.642233940914463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -17641.309 -17641.309 -17728.141 -17728.141 336.04815 336.04815 31238.489 31238.489 -529.62987 -529.62987 112000 -17640.898 -17640.898 -17726.695 -17726.695 332.04457 332.04457 31231.89 31231.89 1320.5468 1320.5468 Loop time of 14.7177 on 1 procs for 1000 steps with 2000 atoms Performance: 5.871 ns/day, 4.088 hours/ns, 67.946 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.408 | 14.408 | 14.408 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066381 | 0.066381 | 0.066381 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21109 | 0.21109 | 0.21109 | 0.0 | 1.43 Other | | 0.03207 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.84778255136, Press = 0.382055050909882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -17640.898 -17640.898 -17726.695 -17726.695 332.04457 332.04457 31231.89 31231.89 1320.5468 1320.5468 113000 -17639.75 -17639.75 -17725.371 -17725.371 331.36306 331.36306 31232.099 31232.099 1048.908 1048.908 Loop time of 14.4806 on 1 procs for 1000 steps with 2000 atoms Performance: 5.967 ns/day, 4.022 hours/ns, 69.058 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.21 | 14.21 | 14.21 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046363 | 0.046363 | 0.046363 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19251 | 0.19251 | 0.19251 | 0.0 | 1.33 Other | | 0.03218 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.846000516756, Press = 0.836708681797766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -17639.75 -17639.75 -17725.371 -17725.371 331.36306 331.36306 31232.099 31232.099 1048.908 1048.908 114000 -17641.78 -17641.78 -17727.254 -17727.254 330.79309 330.79309 31229.058 31229.058 799.31238 799.31238 Loop time of 14.1639 on 1 procs for 1000 steps with 2000 atoms Performance: 6.100 ns/day, 3.934 hours/ns, 70.602 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.884 | 13.884 | 13.884 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046164 | 0.046164 | 0.046164 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21136 | 0.21136 | 0.21136 | 0.0 | 1.49 Other | | 0.02195 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 112.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.872495898539, Press = 0.561371331028329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -17641.78 -17641.78 -17727.254 -17727.254 330.79309 330.79309 31229.058 31229.058 799.31238 799.31238 115000 -17639.352 -17639.352 -17725.713 -17725.713 334.22843 334.22843 31255.028 31255.028 -1295.4808 -1295.4808 Loop time of 13.8245 on 1 procs for 1000 steps with 2000 atoms Performance: 6.250 ns/day, 3.840 hours/ns, 72.336 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.573 | 13.573 | 13.573 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047266 | 0.047266 | 0.047266 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19183 | 0.19183 | 0.19183 | 0.0 | 1.39 Other | | 0.0119 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.888837749413, Press = 0.583219661216647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -17639.352 -17639.352 -17725.713 -17725.713 334.22843 334.22843 31255.028 31255.028 -1295.4808 -1295.4808 116000 -17643.428 -17643.428 -17729.605 -17729.605 333.51161 333.51161 31237.274 31237.274 -1126.4264 -1126.4264 Loop time of 12.6898 on 1 procs for 1000 steps with 2000 atoms Performance: 6.809 ns/day, 3.525 hours/ns, 78.804 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.41 | 12.41 | 12.41 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025873 | 0.025873 | 0.025873 | 0.0 | 0.20 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2219 | 0.2219 | 0.2219 | 0.0 | 1.75 Other | | 0.03195 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.908177338015, Press = 0.297022684976558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -17643.428 -17643.428 -17729.605 -17729.605 333.51161 333.51161 31237.274 31237.274 -1126.4264 -1126.4264 117000 -17639.854 -17639.854 -17725.499 -17725.499 331.45346 331.45346 31306.747 31306.747 -8454.4443 -8454.4443 Loop time of 12.9792 on 1 procs for 1000 steps with 2000 atoms Performance: 6.657 ns/day, 3.605 hours/ns, 77.046 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.718 | 12.718 | 12.718 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025699 | 0.025699 | 0.025699 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20333 | 0.20333 | 0.20333 | 0.0 | 1.57 Other | | 0.03188 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.918538377113, Press = -0.0458081235828507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -17639.854 -17639.854 -17725.499 -17725.499 331.45346 331.45346 31306.747 31306.747 -8454.4443 -8454.4443 118000 -17638.713 -17638.713 -17726.647 -17726.647 340.31286 340.31286 31236.624 31236.624 792.31903 792.31903 Loop time of 13.5734 on 1 procs for 1000 steps with 2000 atoms Performance: 6.365 ns/day, 3.770 hours/ns, 73.674 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.363 | 13.363 | 13.363 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046243 | 0.046243 | 0.046243 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15187 | 0.15187 | 0.15187 | 0.0 | 1.12 Other | | 0.01196 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224016 ave 224016 max 224016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224016 Ave neighs/atom = 112.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.925730022113, Press = 0.740898122163233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -17638.713 -17638.713 -17726.647 -17726.647 340.31286 340.31286 31236.624 31236.624 792.31903 792.31903 119000 -17644.579 -17644.579 -17728.657 -17728.657 325.39249 325.39249 31235.712 31235.712 151.75963 151.75963 Loop time of 13.4612 on 1 procs for 1000 steps with 2000 atoms Performance: 6.418 ns/day, 3.739 hours/ns, 74.287 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.231 | 13.231 | 13.231 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04607 | 0.04607 | 0.04607 | 0.0 | 0.34 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.15159 | 0.15159 | 0.15159 | 0.0 | 1.13 Other | | 0.03221 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 112.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.904182692624, Press = 0.462078568645801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -17644.579 -17644.579 -17728.657 -17728.657 325.39249 325.39249 31235.712 31235.712 151.75963 151.75963 120000 -17641.694 -17641.694 -17729.131 -17729.131 338.38863 338.38863 31222.295 31222.295 1421.833 1421.833 Loop time of 13.2185 on 1 procs for 1000 steps with 2000 atoms Performance: 6.536 ns/day, 3.672 hours/ns, 75.651 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.008 | 13.008 | 13.008 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025901 | 0.025901 | 0.025901 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.172 | 0.172 | 0.172 | 0.0 | 1.30 Other | | 0.01213 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.897124841062, Press = 0.58851695895533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -17641.694 -17641.694 -17729.131 -17729.131 338.38863 338.38863 31222.295 31222.295 1421.833 1421.833 121000 -17642.294 -17642.294 -17727.593 -17727.593 330.11394 330.11394 31225.492 31225.492 2185.2714 2185.2714 Loop time of 12.4799 on 1 procs for 1000 steps with 2000 atoms Performance: 6.923 ns/day, 3.467 hours/ns, 80.129 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.23 | 12.23 | 12.23 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046149 | 0.046149 | 0.046149 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19185 | 0.19185 | 0.19185 | 0.0 | 1.54 Other | | 0.01192 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224018 ave 224018 max 224018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224018 Ave neighs/atom = 112.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.881555249177, Press = 0.109106122465898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -17642.294 -17642.294 -17727.593 -17727.593 330.11394 330.11394 31225.492 31225.492 2185.2714 2185.2714 122000 -17643.984 -17643.984 -17730.918 -17730.918 336.44109 336.44109 31212.886 31212.886 1540.3479 1540.3479 Loop time of 13.6495 on 1 procs for 1000 steps with 2000 atoms Performance: 6.330 ns/day, 3.792 hours/ns, 73.263 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.42 | 13.42 | 13.42 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026224 | 0.026224 | 0.026224 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19123 | 0.19123 | 0.19123 | 0.0 | 1.40 Other | | 0.01189 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.885174551162, Press = -0.0122216830024271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -17643.984 -17643.984 -17730.918 -17730.918 336.44109 336.44109 31212.886 31212.886 1540.3479 1540.3479 123000 -17641.462 -17641.462 -17728.109 -17728.109 335.33457 335.33457 31221.688 31221.688 2222.853 2222.853 Loop time of 13.6064 on 1 procs for 1000 steps with 2000 atoms Performance: 6.350 ns/day, 3.780 hours/ns, 73.495 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.456 | 13.456 | 13.456 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026622 | 0.026622 | 0.026622 | 0.0 | 0.20 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.11209 | 0.11209 | 0.11209 | 0.0 | 0.82 Other | | 0.01204 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.903700212319, Press = 0.502101390596333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -17641.462 -17641.462 -17728.109 -17728.109 335.33457 335.33457 31221.688 31221.688 2222.853 2222.853 124000 -17642.253 -17642.253 -17727.325 -17727.325 329.23645 329.23645 31224.701 31224.701 1854.4819 1854.4819 Loop time of 13.5097 on 1 procs for 1000 steps with 2000 atoms Performance: 6.395 ns/day, 3.753 hours/ns, 74.021 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.298 | 13.298 | 13.298 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066596 | 0.066596 | 0.066596 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11337 | 0.11337 | 0.11337 | 0.0 | 0.84 Other | | 0.03216 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224016 ave 224016 max 224016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224016 Ave neighs/atom = 112.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.922360249863, Press = 0.0410845216139667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -17642.253 -17642.253 -17727.325 -17727.325 329.23645 329.23645 31224.701 31224.701 1854.4819 1854.4819 125000 -17645.258 -17645.258 -17728.566 -17728.566 322.40947 322.40947 31258.99 31258.99 -3346.0459 -3346.0459 Loop time of 12.627 on 1 procs for 1000 steps with 2000 atoms Performance: 6.842 ns/day, 3.508 hours/ns, 79.195 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.417 | 12.417 | 12.417 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046269 | 0.046269 | 0.046269 | 0.0 | 0.37 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13227 | 0.13227 | 0.13227 | 0.0 | 1.05 Other | | 0.03182 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.924184188483, Press = 0.353780057451092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -17645.258 -17645.258 -17728.566 -17728.566 322.40947 322.40947 31258.99 31258.99 -3346.0459 -3346.0459 126000 -17643.345 -17643.345 -17728.467 -17728.467 329.433 329.433 31247.898 31247.898 -2344.181 -2344.181 Loop time of 12.288 on 1 procs for 1000 steps with 2000 atoms Performance: 7.031 ns/day, 3.413 hours/ns, 81.380 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.897 | 11.897 | 11.897 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066197 | 0.066197 | 0.066197 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31229 | 0.31229 | 0.31229 | 0.0 | 2.54 Other | | 0.01207 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.91456104343, Press = 0.564506772102248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -17643.345 -17643.345 -17728.467 -17728.467 329.433 329.433 31247.898 31247.898 -2344.181 -2344.181 127000 -17639.855 -17639.855 -17727.256 -17727.256 338.24925 338.24925 31256.047 31256.047 -2673.469 -2673.469 Loop time of 11.0923 on 1 procs for 1000 steps with 2000 atoms Performance: 7.789 ns/day, 3.081 hours/ns, 90.152 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.842 | 10.842 | 10.842 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046938 | 0.046938 | 0.046938 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19189 | 0.19189 | 0.19189 | 0.0 | 1.73 Other | | 0.01191 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224014 ave 224014 max 224014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224014 Ave neighs/atom = 112.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.918586471191, Press = 0.901796084429909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -17639.855 -17639.855 -17727.256 -17727.256 338.24925 338.24925 31256.047 31256.047 -2673.469 -2673.469 128000 -17637.676 -17637.676 -17726.225 -17726.225 342.69722 342.69722 31276.261 31276.261 -4921.3481 -4921.3481 Loop time of 10.8998 on 1 procs for 1000 steps with 2000 atoms Performance: 7.927 ns/day, 3.028 hours/ns, 91.745 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.669 | 10.669 | 10.669 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068025 | 0.068025 | 0.068025 | 0.0 | 0.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13115 | 0.13115 | 0.13115 | 0.0 | 1.20 Other | | 0.03192 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.919187320192, Press = 0.592445915233162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -17637.676 -17637.676 -17726.225 -17726.225 342.69722 342.69722 31276.261 31276.261 -4921.3481 -4921.3481 129000 -17642.918 -17642.918 -17727.967 -17727.967 329.1495 329.1495 31252.168 31252.168 -2363.5327 -2363.5327 Loop time of 13.1777 on 1 procs for 1000 steps with 2000 atoms Performance: 6.557 ns/day, 3.660 hours/ns, 75.886 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.987 | 12.987 | 12.987 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026077 | 0.026077 | 0.026077 | 0.0 | 0.20 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15273 | 0.15273 | 0.15273 | 0.0 | 1.16 Other | | 0.0117 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224016 ave 224016 max 224016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224016 Ave neighs/atom = 112.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.936121914243, Press = -0.287067759531988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -17642.918 -17642.918 -17727.967 -17727.967 329.1495 329.1495 31252.168 31252.168 -2363.5327 -2363.5327 130000 -17640.387 -17640.387 -17726.933 -17726.933 334.94343 334.94343 31246.233 31246.233 -285.64043 -285.64043 Loop time of 12.2597 on 1 procs for 1000 steps with 2000 atoms Performance: 7.047 ns/day, 3.405 hours/ns, 81.568 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.041 | 12.041 | 12.041 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046826 | 0.046826 | 0.046826 | 0.0 | 0.38 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.16024 | 0.16024 | 0.16024 | 0.0 | 1.31 Other | | 0.01194 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224018 ave 224018 max 224018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224018 Ave neighs/atom = 112.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.959617160507, Press = 0.212187152421279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -17640.387 -17640.387 -17726.933 -17726.933 334.94343 334.94343 31246.233 31246.233 -285.64043 -285.64043 131000 -17640.888 -17640.888 -17725.836 -17725.836 328.75701 328.75701 31261.131 31261.131 -2388.4178 -2388.4178 Loop time of 12.8955 on 1 procs for 1000 steps with 2000 atoms Performance: 6.700 ns/day, 3.582 hours/ns, 77.547 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.605 | 12.605 | 12.605 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06645 | 0.06645 | 0.06645 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21174 | 0.21174 | 0.21174 | 0.0 | 1.64 Other | | 0.01175 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 31236.5274360325 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0