# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.3040000274777412*${_u_distance} variable latticeconst_converted equal 3.3040000274777412*1 lattice bcc ${latticeconst_converted} lattice bcc 3.30400002747774 Lattice spacing in x,y,z = 3.304 3.304 3.304 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.04 33.04 33.04) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000290871 secs variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_RaveloGermannGuerrero_2013Ta2_Ta__MO_330376344314_000 pair_coeff * * Ta mass 1 ${mass_converted} mass 1 180.9479 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 36067.8393638753 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36067.8393638753/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36067.8393638753/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36067.8393638753/(1*1*${_u_distance}) variable V0_metal equal 36067.8393638753/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36067.8393638753*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36067.8393638753 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.58191 ghost atom cutoff = 7.58191 binsize = 3.79095, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.58191 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 -16134.588 -16134.588 -16200 -16200 253.15 253.15 36067.839 36067.839 1937.0632 1937.0632 1000 -16067.7 -16067.7 -16135.487 -16135.487 262.34091 262.34091 36163.971 36163.971 1900.0322 1900.0322 Loop time of 7.51053 on 1 procs for 1000 steps with 2000 atoms Performance: 11.504 ns/day, 2.086 hours/ns, 133.146 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3277 | 7.3277 | 7.3277 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044876 | 0.044876 | 0.044876 | 0.0 | 0.60 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.1266 | 0.1266 | 0.1266 | 0.0 | 1.69 Other | | 0.0113 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16067.7 -16067.7 -16135.487 -16135.487 262.34091 262.34091 36163.971 36163.971 1900.0322 1900.0322 2000 -16067.373 -16067.373 -16135.2 -16135.2 262.50077 262.50077 36189.15 36189.15 637.37732 637.37732 Loop time of 8.74493 on 1 procs for 1000 steps with 2000 atoms Performance: 9.880 ns/day, 2.429 hours/ns, 114.352 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5444 | 8.5444 | 8.5444 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024479 | 0.024479 | 0.024479 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16494 | 0.16494 | 0.16494 | 0.0 | 1.89 Other | | 0.01108 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223212 ave 223212 max 223212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223212 Ave neighs/atom = 111.606 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16067.373 -16067.373 -16135.2 -16135.2 262.50077 262.50077 36189.15 36189.15 637.37732 637.37732 3000 -16068.921 -16068.921 -16137.372 -16137.372 264.91544 264.91544 36230.757 36230.757 -1564.685 -1564.685 Loop time of 8.65189 on 1 procs for 1000 steps with 2000 atoms Performance: 9.986 ns/day, 2.403 hours/ns, 115.582 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3823 | 8.3823 | 8.3823 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044207 | 0.044207 | 0.044207 | 0.0 | 0.51 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.17426 | 0.17426 | 0.17426 | 0.0 | 2.01 Other | | 0.0511 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223324 ave 223324 max 223324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223324 Ave neighs/atom = 111.662 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16068.921 -16068.921 -16137.372 -16137.372 264.91544 264.91544 36230.757 36230.757 -1564.685 -1564.685 4000 -16065.613 -16065.613 -16135.118 -16135.118 268.99333 268.99333 36194.707 36194.707 501.53999 501.53999 Loop time of 8.11099 on 1 procs for 1000 steps with 2000 atoms Performance: 10.652 ns/day, 2.253 hours/ns, 123.289 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9495 | 7.9495 | 7.9495 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045413 | 0.045413 | 0.045413 | 0.0 | 0.56 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.10492 | 0.10492 | 0.10492 | 0.0 | 1.29 Other | | 0.01113 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223268 ave 223268 max 223268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223268 Ave neighs/atom = 111.634 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16065.613 -16065.613 -16135.118 -16135.118 268.99333 268.99333 36194.707 36194.707 501.53999 501.53999 5000 -16069.847 -16069.847 -16133.051 -16133.051 244.60775 244.60775 36161.456 36161.456 1980.6423 1980.6423 Loop time of 8.01461 on 1 procs for 1000 steps with 2000 atoms Performance: 10.780 ns/day, 2.226 hours/ns, 124.772 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7928 | 7.7928 | 7.7928 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084142 | 0.084142 | 0.084142 | 0.0 | 1.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12651 | 0.12651 | 0.12651 | 0.0 | 1.58 Other | | 0.01117 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223288 ave 223288 max 223288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223288 Ave neighs/atom = 111.644 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 240.80782585232, Press = -247.991168942997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16069.847 -16069.847 -16133.051 -16133.051 244.60775 244.60775 36161.456 36161.456 1980.6423 1980.6423 6000 -16067.106 -16067.106 -16132.509 -16132.509 253.11951 253.11951 36207.522 36207.522 -276.99164 -276.99164 Loop time of 8.26432 on 1 procs for 1000 steps with 2000 atoms Performance: 10.455 ns/day, 2.296 hours/ns, 121.002 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1191 | 8.1191 | 8.1191 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024387 | 0.024387 | 0.024387 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.0897 | 0.0897 | 0.0897 | 0.0 | 1.09 Other | | 0.03109 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223244 ave 223244 max 223244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223244 Ave neighs/atom = 111.622 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.522748600827, Press = -73.9147108185552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16067.106 -16067.106 -16132.509 -16132.509 253.11951 253.11951 36207.522 36207.522 -276.99164 -276.99164 7000 -16068.536 -16068.536 -16133.721 -16133.721 252.27295 252.27295 36250.186 36250.186 -2550.3131 -2550.3131 Loop time of 9.48675 on 1 procs for 1000 steps with 2000 atoms Performance: 9.107 ns/day, 2.635 hours/ns, 105.410 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2421 | 9.2421 | 9.2421 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044388 | 0.044388 | 0.044388 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18899 | 0.18899 | 0.18899 | 0.0 | 1.99 Other | | 0.0112 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223118 ave 223118 max 223118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223118 Ave neighs/atom = 111.559 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.073150486577, Press = -12.6094239826646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16068.536 -16068.536 -16133.721 -16133.721 252.27295 252.27295 36250.186 36250.186 -2550.3131 -2550.3131 8000 -16069.922 -16069.922 -16131.918 -16131.918 239.92764 239.92764 36214.643 36214.643 -623.2284 -623.2284 Loop time of 9.44995 on 1 procs for 1000 steps with 2000 atoms Performance: 9.143 ns/day, 2.625 hours/ns, 105.821 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2456 | 9.2456 | 9.2456 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044461 | 0.044461 | 0.044461 | 0.0 | 0.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14868 | 0.14868 | 0.14868 | 0.0 | 1.57 Other | | 0.01118 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223106 ave 223106 max 223106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223106 Ave neighs/atom = 111.553 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.991860226923, Press = 8.05321706743529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16069.922 -16069.922 -16131.918 -16131.918 239.92764 239.92764 36214.643 36214.643 -623.2284 -623.2284 9000 -16071.592 -16071.592 -16130.622 -16130.622 228.45338 228.45338 36219.34 36219.34 -882.21823 -882.21823 Loop time of 8.85196 on 1 procs for 1000 steps with 2000 atoms Performance: 9.761 ns/day, 2.459 hours/ns, 112.969 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6083 | 8.6083 | 8.6083 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06442 | 0.06442 | 0.06442 | 0.0 | 0.73 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16804 | 0.16804 | 0.16804 | 0.0 | 1.90 Other | | 0.01115 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223070 ave 223070 max 223070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223070 Ave neighs/atom = 111.535 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.892506822248, Press = -3.64285634521808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16071.592 -16071.592 -16130.622 -16130.622 228.45338 228.45338 36219.34 36219.34 -882.21823 -882.21823 10000 -16067.803 -16067.803 -16136.192 -16136.192 264.67496 264.67496 36182.988 36182.988 851.37396 851.37396 Loop time of 7.8059 on 1 procs for 1000 steps with 2000 atoms Performance: 11.069 ns/day, 2.168 hours/ns, 128.108 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6236 | 7.6236 | 7.6236 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024252 | 0.024252 | 0.024252 | 0.0 | 0.31 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.12688 | 0.12688 | 0.12688 | 0.0 | 1.63 Other | | 0.0311 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223070 ave 223070 max 223070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223070 Ave neighs/atom = 111.535 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.654422402813, Press = -6.94491553612546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16067.803 -16067.803 -16136.192 -16136.192 264.67496 264.67496 36182.988 36182.988 851.37396 851.37396 11000 -16069.678 -16069.678 -16134.315 -16134.315 250.151 250.151 36211.904 36211.904 -668.11432 -668.11432 Loop time of 9.39872 on 1 procs for 1000 steps with 2000 atoms Performance: 9.193 ns/day, 2.611 hours/ns, 106.397 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2748 | 9.2748 | 9.2748 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024254 | 0.024254 | 0.024254 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.088553 | 0.088553 | 0.088553 | 0.0 | 0.94 Other | | 0.01104 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223220 ave 223220 max 223220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223220 Ave neighs/atom = 111.61 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.76749679997, Press = -3.76677107055841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16069.678 -16069.678 -16134.315 -16134.315 250.151 250.151 36211.904 36211.904 -668.11432 -668.11432 12000 -16068.455 -16068.455 -16135.081 -16135.081 257.85088 257.85088 36218.345 36218.345 -841.54222 -841.54222 Loop time of 8.79722 on 1 procs for 1000 steps with 2000 atoms Performance: 9.821 ns/day, 2.444 hours/ns, 113.672 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5725 | 8.5725 | 8.5725 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064462 | 0.064462 | 0.064462 | 0.0 | 0.73 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12898 | 0.12898 | 0.12898 | 0.0 | 1.47 Other | | 0.03122 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223056 ave 223056 max 223056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223056 Ave neighs/atom = 111.528 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.285101618297, Press = 1.05208337967354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16068.455 -16068.455 -16135.081 -16135.081 257.85088 257.85088 36218.345 36218.345 -841.54222 -841.54222 13000 -16068.106 -16068.106 -16132.745 -16132.745 250.15875 250.15875 36151.611 36151.611 2795.9568 2795.9568 Loop time of 9.40579 on 1 procs for 1000 steps with 2000 atoms Performance: 9.186 ns/day, 2.613 hours/ns, 106.318 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2117 | 9.2117 | 9.2117 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05446 | 0.05446 | 0.05446 | 0.0 | 0.58 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12842 | 0.12842 | 0.12842 | 0.0 | 1.37 Other | | 0.01115 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223186 ave 223186 max 223186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223186 Ave neighs/atom = 111.593 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.23167556765, Press = 0.802215054369077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16068.106 -16068.106 -16132.745 -16132.745 250.15875 250.15875 36151.611 36151.611 2795.9568 2795.9568 14000 -16069.054 -16069.054 -16134.173 -16134.173 252.01665 252.01665 36202.865 36202.865 17.255806 17.255806 Loop time of 9.1831 on 1 procs for 1000 steps with 2000 atoms Performance: 9.409 ns/day, 2.551 hours/ns, 108.896 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8988 | 8.8988 | 8.8988 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084536 | 0.084536 | 0.084536 | 0.0 | 0.92 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.18855 | 0.18855 | 0.18855 | 0.0 | 2.05 Other | | 0.01119 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223198 ave 223198 max 223198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223198 Ave neighs/atom = 111.599 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.965145817175, Press = -6.72400634433503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16069.054 -16069.054 -16134.173 -16134.173 252.01665 252.01665 36202.865 36202.865 17.255806 17.255806 15000 -16069.183 -16069.183 -16130.004 -16130.004 235.3815 235.3815 36206.754 36206.754 -325.34382 -325.34382 Loop time of 8.10782 on 1 procs for 1000 steps with 2000 atoms Performance: 10.656 ns/day, 2.252 hours/ns, 123.338 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8436 | 7.8436 | 7.8436 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044035 | 0.044035 | 0.044035 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18913 | 0.18913 | 0.18913 | 0.0 | 2.33 Other | | 0.03103 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223266 ave 223266 max 223266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223266 Ave neighs/atom = 111.633 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.859610325572, Press = -1.65947735026393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16069.183 -16069.183 -16130.004 -16130.004 235.3815 235.3815 36206.754 36206.754 -325.34382 -325.34382 16000 -16067.499 -16067.499 -16132.687 -16132.687 252.28728 252.28728 36234.183 36234.183 -1577.5452 -1577.5452 Loop time of 9.24258 on 1 procs for 1000 steps with 2000 atoms Performance: 9.348 ns/day, 2.567 hours/ns, 108.195 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8975 | 8.8975 | 8.8975 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084517 | 0.084517 | 0.084517 | 0.0 | 0.91 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22929 | 0.22929 | 0.22929 | 0.0 | 2.48 Other | | 0.03125 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222906 ave 222906 max 222906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222906 Ave neighs/atom = 111.453 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.871321025485, Press = -0.6352890894813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16067.499 -16067.499 -16132.687 -16132.687 252.28728 252.28728 36234.183 36234.183 -1577.5452 -1577.5452 17000 -16070.275 -16070.275 -16134.438 -16134.438 248.31763 248.31763 36183.619 36183.619 869.76605 869.76605 Loop time of 8.45341 on 1 procs for 1000 steps with 2000 atoms Performance: 10.221 ns/day, 2.348 hours/ns, 118.295 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.19 | 8.19 | 8.19 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02436 | 0.02436 | 0.02436 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20789 | 0.20789 | 0.20789 | 0.0 | 2.46 Other | | 0.03109 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223086 ave 223086 max 223086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223086 Ave neighs/atom = 111.543 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.913529549651, Press = 2.22648273896652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16070.275 -16070.275 -16134.438 -16134.438 248.31763 248.31763 36183.619 36183.619 869.76605 869.76605 18000 -16069.836 -16069.836 -16135.609 -16135.609 254.5487 254.5487 36126.574 36126.574 3997.706 3997.706 Loop time of 9.16376 on 1 procs for 1000 steps with 2000 atoms Performance: 9.428 ns/day, 2.545 hours/ns, 109.125 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9656 | 8.9656 | 8.9656 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044301 | 0.044301 | 0.044301 | 0.0 | 0.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14255 | 0.14255 | 0.14255 | 0.0 | 1.56 Other | | 0.01126 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223230 ave 223230 max 223230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223230 Ave neighs/atom = 111.615 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.978659071094, Press = -1.04998517854688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16069.836 -16069.836 -16135.609 -16135.609 254.5487 254.5487 36126.574 36126.574 3997.706 3997.706 19000 -16070.104 -16070.104 -16134.321 -16134.321 248.52592 248.52592 36205.587 36205.587 -155.7801 -155.7801 Loop time of 8.02354 on 1 procs for 1000 steps with 2000 atoms Performance: 10.768 ns/day, 2.229 hours/ns, 124.633 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8595 | 7.8595 | 7.8595 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024189 | 0.024189 | 0.024189 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12888 | 0.12888 | 0.12888 | 0.0 | 1.61 Other | | 0.01097 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223378 ave 223378 max 223378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223378 Ave neighs/atom = 111.689 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.820117869725, Press = -4.71311345823044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16070.104 -16070.104 -16134.321 -16134.321 248.52592 248.52592 36205.587 36205.587 -155.7801 -155.7801 20000 -16071.133 -16071.133 -16135.585 -16135.585 249.43825 249.43825 36226.172 36226.172 -1427.6612 -1427.6612 Loop time of 8.89444 on 1 procs for 1000 steps with 2000 atoms Performance: 9.714 ns/day, 2.471 hours/ns, 112.430 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.69 | 8.69 | 8.69 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044442 | 0.044442 | 0.044442 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14856 | 0.14856 | 0.14856 | 0.0 | 1.67 Other | | 0.01143 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223176 ave 223176 max 223176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223176 Ave neighs/atom = 111.588 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.849002800786, Press = -1.58914552024229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16071.133 -16071.133 -16135.585 -16135.585 249.43825 249.43825 36226.172 36226.172 -1427.6612 -1427.6612 21000 -16071.823 -16071.823 -16133.057 -16133.057 236.98074 236.98074 36216.253 36216.253 -772.35939 -772.35939 Loop time of 9.38809 on 1 procs for 1000 steps with 2000 atoms Performance: 9.203 ns/day, 2.608 hours/ns, 106.518 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2014 | 9.2014 | 9.2014 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044205 | 0.044205 | 0.044205 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1309 | 0.1309 | 0.1309 | 0.0 | 1.39 Other | | 0.01157 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223170 ave 223170 max 223170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223170 Ave neighs/atom = 111.585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.822832500194, Press = 0.0987446839833543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16071.823 -16071.823 -16133.057 -16133.057 236.98074 236.98074 36216.253 36216.253 -772.35939 -772.35939 22000 -16068.4 -16068.4 -16132.043 -16132.043 246.30564 246.30564 36176.012 36176.012 1500.9899 1500.9899 Loop time of 8.57416 on 1 procs for 1000 steps with 2000 atoms Performance: 10.077 ns/day, 2.382 hours/ns, 116.630 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4098 | 8.4098 | 8.4098 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044312 | 0.044312 | 0.044312 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10883 | 0.10883 | 0.10883 | 0.0 | 1.27 Other | | 0.01121 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223124 ave 223124 max 223124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223124 Ave neighs/atom = 111.562 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.835923060438, Press = 0.631118644981914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16068.4 -16068.4 -16132.043 -16132.043 246.30564 246.30564 36176.012 36176.012 1500.9899 1500.9899 23000 -16073.623 -16073.623 -16139.1 -16139.1 253.40084 253.40084 36167.837 36167.837 1500.6183 1500.6183 Loop time of 8.49319 on 1 procs for 1000 steps with 2000 atoms Performance: 10.173 ns/day, 2.359 hours/ns, 117.741 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2286 | 8.2286 | 8.2286 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06419 | 0.06419 | 0.06419 | 0.0 | 0.76 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14915 | 0.14915 | 0.14915 | 0.0 | 1.76 Other | | 0.0512 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223198 ave 223198 max 223198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223198 Ave neighs/atom = 111.599 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.74359969185, Press = -2.20565253341906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16073.623 -16073.623 -16139.1 -16139.1 253.40084 253.40084 36167.837 36167.837 1500.6183 1500.6183 24000 -16068.071 -16068.071 -16135.285 -16135.285 260.12303 260.12303 36226.428 36226.428 -1258.5537 -1258.5537 Loop time of 8.35119 on 1 procs for 1000 steps with 2000 atoms Performance: 10.346 ns/day, 2.320 hours/ns, 119.743 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0557 | 8.0557 | 8.0557 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094785 | 0.094785 | 0.094785 | 0.0 | 1.13 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.18932 | 0.18932 | 0.18932 | 0.0 | 2.27 Other | | 0.01134 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223384 ave 223384 max 223384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223384 Ave neighs/atom = 111.692 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.62271185269, Press = -2.25933865896749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16068.071 -16068.071 -16135.285 -16135.285 260.12303 260.12303 36226.428 36226.428 -1258.5537 -1258.5537 25000 -16070.946 -16070.946 -16135.566 -16135.566 250.08617 250.08617 36226.73 36226.73 -1544.1257 -1544.1257 Loop time of 8.95742 on 1 procs for 1000 steps with 2000 atoms Performance: 9.646 ns/day, 2.488 hours/ns, 111.639 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7128 | 8.7128 | 8.7128 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064254 | 0.064254 | 0.064254 | 0.0 | 0.72 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16912 | 0.16912 | 0.16912 | 0.0 | 1.89 Other | | 0.01121 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223250 ave 223250 max 223250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223250 Ave neighs/atom = 111.625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.655384035118, Press = -0.373875203547877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16070.946 -16070.946 -16135.566 -16135.566 250.08617 250.08617 36226.73 36226.73 -1544.1257 -1544.1257 26000 -16067.948 -16067.948 -16134.58 -16134.58 257.87152 257.87152 36183.746 36183.746 1083.5233 1083.5233 Loop time of 9.1663 on 1 procs for 1000 steps with 2000 atoms Performance: 9.426 ns/day, 2.546 hours/ns, 109.095 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9233 | 8.9233 | 8.9233 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044168 | 0.044168 | 0.044168 | 0.0 | 0.48 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.12782 | 0.12782 | 0.12782 | 0.0 | 1.39 Other | | 0.07094 | | | 0.77 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223160 ave 223160 max 223160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223160 Ave neighs/atom = 111.58 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.6810543872, Press = 1.6978251394523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16067.948 -16067.948 -16134.58 -16134.58 257.87152 257.87152 36183.746 36183.746 1083.5233 1083.5233 27000 -16071.324 -16071.324 -16136.219 -16136.219 251.14911 251.14911 36152.913 36152.913 2423.4044 2423.4044 Loop time of 8.78693 on 1 procs for 1000 steps with 2000 atoms Performance: 9.833 ns/day, 2.441 hours/ns, 113.805 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5831 | 8.5831 | 8.5831 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064049 | 0.064049 | 0.064049 | 0.0 | 0.73 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12877 | 0.12877 | 0.12877 | 0.0 | 1.47 Other | | 0.01096 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223252 ave 223252 max 223252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223252 Ave neighs/atom = 111.626 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.67350206246, Press = -1.78325386192091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16071.324 -16071.324 -16136.219 -16136.219 251.14911 251.14911 36152.913 36152.913 2423.4044 2423.4044 28000 -16069.769 -16069.769 -16133.098 -16133.098 245.08837 245.08837 36218.657 36218.657 -890.30229 -890.30229 Loop time of 7.68001 on 1 procs for 1000 steps with 2000 atoms Performance: 11.250 ns/day, 2.133 hours/ns, 130.208 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4968 | 7.4968 | 7.4968 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023672 | 0.023672 | 0.023672 | 0.0 | 0.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14855 | 0.14855 | 0.14855 | 0.0 | 1.93 Other | | 0.01094 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223354 ave 223354 max 223354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223354 Ave neighs/atom = 111.677 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.697754626731, Press = -1.08512308464412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16069.769 -16069.769 -16133.098 -16133.098 245.08837 245.08837 36218.657 36218.657 -890.30229 -890.30229 29000 -16066.051 -16066.051 -16133.444 -16133.444 260.81482 260.81482 36193.769 36193.769 471.13491 471.13491 Loop time of 7.94469 on 1 procs for 1000 steps with 2000 atoms Performance: 10.875 ns/day, 2.207 hours/ns, 125.870 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7403 | 7.7403 | 7.7403 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063979 | 0.063979 | 0.063979 | 0.0 | 0.81 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12944 | 0.12944 | 0.12944 | 0.0 | 1.63 Other | | 0.01091 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223106 ave 223106 max 223106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223106 Ave neighs/atom = 111.553 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.812559339298, Press = -0.0781309636659515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16066.051 -16066.051 -16133.444 -16133.444 260.81482 260.81482 36193.769 36193.769 471.13491 471.13491 30000 -16073.648 -16073.648 -16137.899 -16137.899 248.6572 248.6572 36204.52 36204.52 -429.48712 -429.48712 Loop time of 7.28069 on 1 procs for 1000 steps with 2000 atoms Performance: 11.867 ns/day, 2.022 hours/ns, 137.350 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1366 | 7.1366 | 7.1366 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024009 | 0.024009 | 0.024009 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10902 | 0.10902 | 0.10902 | 0.0 | 1.50 Other | | 0.011 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223214 ave 223214 max 223214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223214 Ave neighs/atom = 111.607 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.784827558435, Press = -1.19883834704025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16073.648 -16073.648 -16137.899 -16137.899 248.6572 248.6572 36204.52 36204.52 -429.48712 -429.48712 31000 -16067.694 -16067.694 -16133.585 -16133.585 255.00529 255.00529 36219.9 36219.9 -758.60132 -758.60132 Loop time of 7.90565 on 1 procs for 1000 steps with 2000 atoms Performance: 10.929 ns/day, 2.196 hours/ns, 126.492 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7023 | 7.7023 | 7.7023 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024244 | 0.024244 | 0.024244 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14817 | 0.14817 | 0.14817 | 0.0 | 1.87 Other | | 0.03089 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223382 ave 223382 max 223382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223382 Ave neighs/atom = 111.691 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.730810491914, Press = -0.177040284562635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16067.694 -16067.694 -16133.585 -16133.585 255.00529 255.00529 36219.9 36219.9 -758.60132 -758.60132 32000 -16068.254 -16068.254 -16133.126 -16133.126 251.06294 251.06294 36197.04 36197.04 350.33926 350.33926 Loop time of 8.14612 on 1 procs for 1000 steps with 2000 atoms Performance: 10.606 ns/day, 2.263 hours/ns, 122.758 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8812 | 7.8812 | 7.8812 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044239 | 0.044239 | 0.044239 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20944 | 0.20944 | 0.20944 | 0.0 | 2.57 Other | | 0.01118 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223142 ave 223142 max 223142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223142 Ave neighs/atom = 111.571 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.710099170808, Press = -0.592870530981296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16068.254 -16068.254 -16133.126 -16133.126 251.06294 251.06294 36197.04 36197.04 350.33926 350.33926 33000 -16071.628 -16071.628 -16135.29 -16135.29 246.37829 246.37829 36185.938 36185.938 842.5541 842.5541 Loop time of 8.52545 on 1 procs for 1000 steps with 2000 atoms Performance: 10.134 ns/day, 2.368 hours/ns, 117.296 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3012 | 8.3012 | 8.3012 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044146 | 0.044146 | 0.044146 | 0.0 | 0.52 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16902 | 0.16902 | 0.16902 | 0.0 | 1.98 Other | | 0.01109 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223126 ave 223126 max 223126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223126 Ave neighs/atom = 111.563 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.678548836663, Press = -0.740704435422409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16071.628 -16071.628 -16135.29 -16135.29 246.37829 246.37829 36185.938 36185.938 842.5541 842.5541 34000 -16066.717 -16066.717 -16133.118 -16133.118 256.97906 256.97906 36212.883 36212.883 -429.59185 -429.59185 Loop time of 8.20829 on 1 procs for 1000 steps with 2000 atoms Performance: 10.526 ns/day, 2.280 hours/ns, 121.828 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9843 | 7.9843 | 7.9843 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024029 | 0.024029 | 0.024029 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18869 | 0.18869 | 0.18869 | 0.0 | 2.30 Other | | 0.01129 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223354 ave 223354 max 223354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223354 Ave neighs/atom = 111.677 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.668913188155, Press = -1.971285331346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16066.717 -16066.717 -16133.118 -16133.118 256.97906 256.97906 36212.883 36212.883 -429.59185 -429.59185 35000 -16068.777 -16068.777 -16133.421 -16133.421 250.17792 250.17792 36246.673 36246.673 -2362.6877 -2362.6877 Loop time of 7.74468 on 1 procs for 1000 steps with 2000 atoms Performance: 11.156 ns/day, 2.151 hours/ns, 129.121 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5617 | 7.5617 | 7.5617 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043899 | 0.043899 | 0.043899 | 0.0 | 0.57 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.12824 | 0.12824 | 0.12824 | 0.0 | 1.66 Other | | 0.01086 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223210 ave 223210 max 223210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223210 Ave neighs/atom = 111.605 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.767772150055, Press = -0.539248973910391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16068.777 -16068.777 -16133.421 -16133.421 250.17792 250.17792 36246.673 36246.673 -2362.6877 -2362.6877 36000 -16068.417 -16068.417 -16135.336 -16135.336 258.9841 258.9841 36197.799 36197.799 312.95394 312.95394 Loop time of 7.47818 on 1 procs for 1000 steps with 2000 atoms Performance: 11.554 ns/day, 2.077 hours/ns, 133.722 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3145 | 7.3145 | 7.3145 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023756 | 0.023756 | 0.023756 | 0.0 | 0.32 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.089027 | 0.089027 | 0.089027 | 0.0 | 1.19 Other | | 0.0509 | | | 0.68 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223098 ave 223098 max 223098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223098 Ave neighs/atom = 111.549 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.766582363124, Press = 0.269718858540283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16068.417 -16068.417 -16135.336 -16135.336 258.9841 258.9841 36197.799 36197.799 312.95394 312.95394 37000 -16071.62 -16071.62 -16136.891 -16136.891 252.60522 252.60522 36158.513 36158.513 2145.3624 2145.3624 Loop time of 8.20026 on 1 procs for 1000 steps with 2000 atoms Performance: 10.536 ns/day, 2.278 hours/ns, 121.947 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9752 | 7.9752 | 7.9752 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044123 | 0.044123 | 0.044123 | 0.0 | 0.54 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12989 | 0.12989 | 0.12989 | 0.0 | 1.58 Other | | 0.05107 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223290 ave 223290 max 223290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223290 Ave neighs/atom = 111.645 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.766976546658, Press = -0.208766687768369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16071.62 -16071.62 -16136.891 -16136.891 252.60522 252.60522 36158.513 36158.513 2145.3624 2145.3624 38000 -16066.932 -16066.932 -16133.887 -16133.887 259.12135 259.12135 36199.84 36199.84 231.37197 231.37197 Loop time of 6.98433 on 1 procs for 1000 steps with 2000 atoms Performance: 12.371 ns/day, 1.940 hours/ns, 143.178 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7511 | 6.7511 | 6.7511 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023547 | 0.023547 | 0.023547 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15871 | 0.15871 | 0.15871 | 0.0 | 2.27 Other | | 0.05098 | | | 0.73 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223374 ave 223374 max 223374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223374 Ave neighs/atom = 111.687 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.761670216345, Press = -1.96997548961342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16066.932 -16066.932 -16133.887 -16133.887 259.12135 259.12135 36199.84 36199.84 231.37197 231.37197 39000 -16073.225 -16073.225 -16136.262 -16136.262 243.95741 243.95741 36255.425 36255.425 -3138.1385 -3138.1385 Loop time of 6.79294 on 1 procs for 1000 steps with 2000 atoms Performance: 12.719 ns/day, 1.887 hours/ns, 147.212 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.649 | 6.649 | 6.649 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023732 | 0.023732 | 0.023732 | 0.0 | 0.35 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.10927 | 0.10927 | 0.10927 | 0.0 | 1.61 Other | | 0.01092 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223288 ave 223288 max 223288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223288 Ave neighs/atom = 111.644 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.743488470948, Press = -1.10047984671602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16073.225 -16073.225 -16136.262 -16136.262 243.95741 243.95741 36255.425 36255.425 -3138.1385 -3138.1385 40000 -16068.773 -16068.773 -16134.475 -16134.475 254.27685 254.27685 36201.557 36201.557 -72.252837 -72.252837 Loop time of 7.53181 on 1 procs for 1000 steps with 2000 atoms Performance: 11.471 ns/day, 2.092 hours/ns, 132.770 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3479 | 7.3479 | 7.3479 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04409 | 0.04409 | 0.04409 | 0.0 | 0.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12892 | 0.12892 | 0.12892 | 0.0 | 1.71 Other | | 0.01088 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223194 ave 223194 max 223194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223194 Ave neighs/atom = 111.597 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.703265701451, Press = 0.209065044773504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16068.773 -16068.773 -16134.475 -16134.475 254.27685 254.27685 36201.557 36201.557 -72.252837 -72.252837 41000 -16069.834 -16069.834 -16134.089 -16134.089 248.67461 248.67461 36195.248 36195.248 416.59241 416.59241 Loop time of 8.18379 on 1 procs for 1000 steps with 2000 atoms Performance: 10.557 ns/day, 2.273 hours/ns, 122.193 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9592 | 7.9592 | 7.9592 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044164 | 0.044164 | 0.044164 | 0.0 | 0.54 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16943 | 0.16943 | 0.16943 | 0.0 | 2.07 Other | | 0.01094 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223250 ave 223250 max 223250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223250 Ave neighs/atom = 111.625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.699335454798, Press = -0.239902251753018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16069.834 -16069.834 -16134.089 -16134.089 248.67461 248.67461 36195.248 36195.248 416.59241 416.59241 42000 -16067.895 -16067.895 -16133.249 -16133.249 252.92389 252.92389 36202.396 36202.396 114.56375 114.56375 Loop time of 7.32424 on 1 procs for 1000 steps with 2000 atoms Performance: 11.796 ns/day, 2.035 hours/ns, 136.533 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0906 | 7.0906 | 7.0906 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023986 | 0.023986 | 0.023986 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1787 | 0.1787 | 0.1787 | 0.0 | 2.44 Other | | 0.0309 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223246 ave 223246 max 223246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223246 Ave neighs/atom = 111.623 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.745833552262, Press = -0.725658449606007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16067.895 -16067.895 -16133.249 -16133.249 252.92389 252.92389 36202.396 36202.396 114.56375 114.56375 43000 -16069.544 -16069.544 -16135.047 -16135.047 253.50491 253.50491 36217.57 36217.57 -884.1757 -884.1757 Loop time of 7.71365 on 1 procs for 1000 steps with 2000 atoms Performance: 11.201 ns/day, 2.143 hours/ns, 129.640 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5278 | 7.5278 | 7.5278 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065757 | 0.065757 | 0.065757 | 0.0 | 0.85 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10912 | 0.10912 | 0.10912 | 0.0 | 1.41 Other | | 0.01099 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223192 ave 223192 max 223192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223192 Ave neighs/atom = 111.596 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.725880647008, Press = -0.943274303281343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16069.544 -16069.544 -16135.047 -16135.047 253.50491 253.50491 36217.57 36217.57 -884.1757 -884.1757 44000 -16067.727 -16067.727 -16134.426 -16134.426 258.13199 258.13199 36226.062 36226.062 -1373.9115 -1373.9115 Loop time of 7.69189 on 1 procs for 1000 steps with 2000 atoms Performance: 11.233 ns/day, 2.137 hours/ns, 130.007 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4884 | 7.4884 | 7.4884 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044056 | 0.044056 | 0.044056 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12856 | 0.12856 | 0.12856 | 0.0 | 1.67 Other | | 0.03081 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223156 ave 223156 max 223156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223156 Ave neighs/atom = 111.578 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.734376302972, Press = 0.446641447034067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16067.727 -16067.727 -16134.426 -16134.426 258.13199 258.13199 36226.062 36226.062 -1373.9115 -1373.9115 45000 -16072.864 -16072.864 -16136.442 -16136.442 246.05362 246.05362 36177.3 36177.3 1174.4592 1174.4592 Loop time of 8.42191 on 1 procs for 1000 steps with 2000 atoms Performance: 10.259 ns/day, 2.339 hours/ns, 118.738 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1992 | 8.1992 | 8.1992 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043829 | 0.043829 | 0.043829 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16792 | 0.16792 | 0.16792 | 0.0 | 1.99 Other | | 0.01093 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223152 ave 223152 max 223152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223152 Ave neighs/atom = 111.576 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.679268763085, Press = 0.210205465246927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16072.864 -16072.864 -16136.442 -16136.442 246.05362 246.05362 36177.3 36177.3 1174.4592 1174.4592 46000 -16067.312 -16067.312 -16130.563 -16130.563 244.79131 244.79131 36198.79 36198.79 325.65971 325.65971 Loop time of 7.02731 on 1 procs for 1000 steps with 2000 atoms Performance: 12.295 ns/day, 1.952 hours/ns, 142.302 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.763 | 6.763 | 6.763 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024033 | 0.024033 | 0.024033 | 0.0 | 0.34 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.22939 | 0.22939 | 0.22939 | 0.0 | 3.26 Other | | 0.01085 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223320 ave 223320 max 223320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223320 Ave neighs/atom = 111.66 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.652208972529, Press = -0.78395250838027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16067.312 -16067.312 -16130.563 -16130.563 244.79131 244.79131 36198.79 36198.79 325.65971 325.65971 47000 -16070.489 -16070.489 -16135.408 -16135.408 251.24659 251.24659 36197.85 36197.85 179.52165 179.52165 Loop time of 7.62154 on 1 procs for 1000 steps with 2000 atoms Performance: 11.336 ns/day, 2.117 hours/ns, 131.207 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3974 | 7.3974 | 7.3974 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024263 | 0.024263 | 0.024263 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16904 | 0.16904 | 0.16904 | 0.0 | 2.22 Other | | 0.03077 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223044 ave 223044 max 223044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223044 Ave neighs/atom = 111.522 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.685445919043, Press = -0.687364887293795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16070.489 -16070.489 -16135.408 -16135.408 251.24659 251.24659 36197.85 36197.85 179.52165 179.52165 48000 -16070.399 -16070.399 -16135.776 -16135.776 253.0165 253.0165 36256.464 36256.464 -2963.7259 -2963.7259 Loop time of 8.06953 on 1 procs for 1000 steps with 2000 atoms Performance: 10.707 ns/day, 2.242 hours/ns, 123.923 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8667 | 7.8667 | 7.8667 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063668 | 0.063668 | 0.063668 | 0.0 | 0.79 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12832 | 0.12832 | 0.12832 | 0.0 | 1.59 Other | | 0.0108 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223316 ave 223316 max 223316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223316 Ave neighs/atom = 111.658 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.700015420345, Press = -0.754086099092424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16070.399 -16070.399 -16135.776 -16135.776 253.0165 253.0165 36256.464 36256.464 -2963.7259 -2963.7259 49000 -16068.811 -16068.811 -16135.299 -16135.299 257.31739 257.31739 36197.8 36197.8 263.51426 263.51426 Loop time of 6.65814 on 1 procs for 1000 steps with 2000 atoms Performance: 12.977 ns/day, 1.849 hours/ns, 150.192 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4551 | 6.4551 | 6.4551 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04387 | 0.04387 | 0.04387 | 0.0 | 0.66 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14829 | 0.14829 | 0.14829 | 0.0 | 2.23 Other | | 0.01085 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223168 ave 223168 max 223168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223168 Ave neighs/atom = 111.584 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.740293691017, Press = 1.04817526507046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16068.811 -16068.811 -16135.299 -16135.299 257.31739 257.31739 36197.8 36197.8 263.51426 263.51426 50000 -16069.011 -16069.011 -16135.475 -16135.475 257.22446 257.22446 36173.358 36173.358 1570.2691 1570.2691 Loop time of 7.07705 on 1 procs for 1000 steps with 2000 atoms Performance: 12.208 ns/day, 1.966 hours/ns, 141.302 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.893 | 6.893 | 6.893 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024018 | 0.024018 | 0.024018 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14914 | 0.14914 | 0.14914 | 0.0 | 2.11 Other | | 0.0109 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223326 ave 223326 max 223326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223326 Ave neighs/atom = 111.663 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.730656997179, Press = -0.253376192914885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16069.011 -16069.011 -16135.475 -16135.475 257.22446 257.22446 36173.358 36173.358 1570.2691 1570.2691 51000 -16067.902 -16067.902 -16131.449 -16131.449 245.93456 245.93456 36195.29 36195.29 452.26971 452.26971 Loop time of 8.47453 on 1 procs for 1000 steps with 2000 atoms Performance: 10.195 ns/day, 2.354 hours/ns, 118.001 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2506 | 8.2506 | 8.2506 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023911 | 0.023911 | 0.023911 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18894 | 0.18894 | 0.18894 | 0.0 | 2.23 Other | | 0.01105 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223284 ave 223284 max 223284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223284 Ave neighs/atom = 111.642 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.705291052774, Press = -0.703630444731702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16067.902 -16067.902 -16131.449 -16131.449 245.93456 245.93456 36195.29 36195.29 452.26971 452.26971 52000 -16072.366 -16072.366 -16136.145 -16136.145 246.83219 246.83219 36227.483 36227.483 -1461.3329 -1461.3329 Loop time of 7.38591 on 1 procs for 1000 steps with 2000 atoms Performance: 11.698 ns/day, 2.052 hours/ns, 135.393 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1935 | 7.1935 | 7.1935 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043859 | 0.043859 | 0.043859 | 0.0 | 0.59 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13746 | 0.13746 | 0.13746 | 0.0 | 1.86 Other | | 0.01109 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223126 ave 223126 max 223126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223126 Ave neighs/atom = 111.563 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.700756711971, Press = -0.743711361744557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16072.366 -16072.366 -16136.145 -16136.145 246.83219 246.83219 36227.483 36227.483 -1461.3329 -1461.3329 53000 -16068.271 -16068.271 -16134.317 -16134.317 255.60241 255.60241 36207.516 36207.516 -304.30477 -304.30477 Loop time of 7.07759 on 1 procs for 1000 steps with 2000 atoms Performance: 12.208 ns/day, 1.966 hours/ns, 141.291 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8739 | 6.8739 | 6.8739 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04357 | 0.04357 | 0.04357 | 0.0 | 0.62 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14936 | 0.14936 | 0.14936 | 0.0 | 2.11 Other | | 0.0107 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223288 ave 223288 max 223288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223288 Ave neighs/atom = 111.644 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.686073896102, Press = 0.230730477406146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16068.271 -16068.271 -16134.317 -16134.317 255.60241 255.60241 36207.516 36207.516 -304.30477 -304.30477 54000 -16069.556 -16069.556 -16134.371 -16134.371 250.83982 250.83982 36160.993 36160.993 2150.7825 2150.7825 Loop time of 6.78102 on 1 procs for 1000 steps with 2000 atoms Performance: 12.741 ns/day, 1.884 hours/ns, 147.470 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.637 | 6.637 | 6.637 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043672 | 0.043672 | 0.043672 | 0.0 | 0.64 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.0894 | 0.0894 | 0.0894 | 0.0 | 1.32 Other | | 0.01093 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223220 ave 223220 max 223220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223220 Ave neighs/atom = 111.61 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.671498725644, Press = 0.0959870910755851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -16069.556 -16069.556 -16134.371 -16134.371 250.83982 250.83982 36160.993 36160.993 2150.7825 2150.7825 55000 -16066.974 -16066.974 -16134.067 -16134.067 259.65354 259.65354 36172.158 36172.158 1744.924 1744.924 Loop time of 6.45041 on 1 procs for 1000 steps with 2000 atoms Performance: 13.394 ns/day, 1.792 hours/ns, 155.029 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2668 | 6.2668 | 6.2668 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04367 | 0.04367 | 0.04367 | 0.0 | 0.68 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12888 | 0.12888 | 0.12888 | 0.0 | 2.00 Other | | 0.01105 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223348 ave 223348 max 223348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223348 Ave neighs/atom = 111.674 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.672445174418, Press = -2.03591559105231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -16066.974 -16066.974 -16134.067 -16134.067 259.65354 259.65354 36172.158 36172.158 1744.924 1744.924 56000 -16071.628 -16071.628 -16135.396 -16135.396 246.7873 246.7873 36233.226 36233.226 -1828.5389 -1828.5389 Loop time of 7.70082 on 1 procs for 1000 steps with 2000 atoms Performance: 11.220 ns/day, 2.139 hours/ns, 129.856 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4462 | 7.4462 | 7.4462 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064125 | 0.064125 | 0.064125 | 0.0 | 0.83 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17957 | 0.17957 | 0.17957 | 0.0 | 2.33 Other | | 0.0109 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223376 ave 223376 max 223376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223376 Ave neighs/atom = 111.688 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.673716736377, Press = -0.709397198612362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -16071.628 -16071.628 -16135.396 -16135.396 246.7873 246.7873 36233.226 36233.226 -1828.5389 -1828.5389 57000 -16069.403 -16069.403 -16134.047 -16134.047 250.17567 250.17567 36221.079 36221.079 -993.11393 -993.11393 Loop time of 6.48316 on 1 procs for 1000 steps with 2000 atoms Performance: 13.327 ns/day, 1.801 hours/ns, 154.246 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2968 | 6.2968 | 6.2968 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043372 | 0.043372 | 0.043372 | 0.0 | 0.67 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13227 | 0.13227 | 0.13227 | 0.0 | 2.04 Other | | 0.0107 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223208 ave 223208 max 223208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223208 Ave neighs/atom = 111.604 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.672811691411, Press = -0.0527720696089136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -16069.403 -16069.403 -16134.047 -16134.047 250.17567 250.17567 36221.079 36221.079 -993.11393 -993.11393 58000 -16067.187 -16067.187 -16132.735 -16132.735 253.67787 253.67787 36183.181 36183.181 1183.9123 1183.9123 Loop time of 6.52149 on 1 procs for 1000 steps with 2000 atoms Performance: 13.248 ns/day, 1.812 hours/ns, 153.339 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3784 | 6.3784 | 6.3784 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023453 | 0.023453 | 0.023453 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10891 | 0.10891 | 0.10891 | 0.0 | 1.67 Other | | 0.01068 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223228 ave 223228 max 223228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223228 Ave neighs/atom = 111.614 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.717889248155, Press = 0.352037643770768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -16067.187 -16067.187 -16132.735 -16132.735 253.67787 253.67787 36183.181 36183.181 1183.9123 1183.9123 59000 -16069.876 -16069.876 -16136.396 -16136.396 257.43928 257.43928 36159.073 36159.073 2271.219 2271.219 Loop time of 5.64286 on 1 procs for 1000 steps with 2000 atoms Performance: 15.311 ns/day, 1.567 hours/ns, 177.215 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4592 | 5.4592 | 5.4592 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02358 | 0.02358 | 0.02358 | 0.0 | 0.42 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14934 | 0.14934 | 0.14934 | 0.0 | 2.65 Other | | 0.01067 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223202 ave 223202 max 223202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223202 Ave neighs/atom = 111.601 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.729267241559, Press = -0.612584245942364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -16069.876 -16069.876 -16136.396 -16136.396 257.43928 257.43928 36159.073 36159.073 2271.219 2271.219 60000 -16068.684 -16068.684 -16134.862 -16134.862 256.1154 256.1154 36219.707 36219.707 -911.00707 -911.00707 Loop time of 6.68923 on 1 procs for 1000 steps with 2000 atoms Performance: 12.916 ns/day, 1.858 hours/ns, 149.494 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5648 | 6.5648 | 6.5648 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023709 | 0.023709 | 0.023709 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.089851 | 0.089851 | 0.089851 | 0.0 | 1.34 Other | | 0.01089 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223380 ave 223380 max 223380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223380 Ave neighs/atom = 111.69 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.749772159017, Press = -0.644118457359723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -16068.684 -16068.684 -16134.862 -16134.862 256.1154 256.1154 36219.707 36219.707 -911.00707 -911.00707 61000 -16068.799 -16068.799 -16133.645 -16133.645 250.95733 250.95733 36214.601 36214.601 -610.61399 -610.61399 Loop time of 6.24033 on 1 procs for 1000 steps with 2000 atoms Performance: 13.845 ns/day, 1.733 hours/ns, 160.248 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0962 | 6.0962 | 6.0962 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023715 | 0.023715 | 0.023715 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.089467 | 0.089467 | 0.089467 | 0.0 | 1.43 Other | | 0.0309 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223198 ave 223198 max 223198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223198 Ave neighs/atom = 111.599 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.765599443658, Press = 0.0197474708111143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -16068.799 -16068.799 -16133.645 -16133.645 250.95733 250.95733 36214.601 36214.601 -610.61399 -610.61399 62000 -16072.394 -16072.394 -16136.898 -16136.898 249.64016 249.64016 36198.036 36198.036 41.947503 41.947503 Loop time of 6.90734 on 1 procs for 1000 steps with 2000 atoms Performance: 12.508 ns/day, 1.919 hours/ns, 144.773 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6429 | 6.6429 | 6.6429 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043779 | 0.043779 | 0.043779 | 0.0 | 0.63 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18973 | 0.18973 | 0.18973 | 0.0 | 2.75 Other | | 0.03092 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223198 ave 223198 max 223198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223198 Ave neighs/atom = 111.599 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.793046267779, Press = -0.19820643010063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -16072.394 -16072.394 -16136.898 -16136.898 249.64016 249.64016 36198.036 36198.036 41.947503 41.947503 63000 -16068.497 -16068.497 -16132.771 -16132.771 248.74617 248.74617 36211.076 36211.076 -383.9963 -383.9963 Loop time of 7.9299 on 1 procs for 1000 steps with 2000 atoms Performance: 10.895 ns/day, 2.203 hours/ns, 126.105 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.706 | 7.706 | 7.706 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043605 | 0.043605 | 0.043605 | 0.0 | 0.55 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16924 | 0.16924 | 0.16924 | 0.0 | 2.13 Other | | 0.01102 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223396 ave 223396 max 223396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223396 Ave neighs/atom = 111.698 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.762082915908, Press = -0.149037923020131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -16068.497 -16068.497 -16132.771 -16132.771 248.74617 248.74617 36211.076 36211.076 -383.9963 -383.9963 64000 -16070.835 -16070.835 -16134.739 -16134.739 247.31609 247.31609 36150.68 36150.68 2686.7509 2686.7509 Loop time of 5.83262 on 1 procs for 1000 steps with 2000 atoms Performance: 14.813 ns/day, 1.620 hours/ns, 171.449 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.608 | 5.608 | 5.608 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043682 | 0.043682 | 0.043682 | 0.0 | 0.75 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17009 | 0.17009 | 0.17009 | 0.0 | 2.92 Other | | 0.0108 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223160 ave 223160 max 223160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223160 Ave neighs/atom = 111.58 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.763566782824, Press = 0.0895115283774997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -16070.835 -16070.835 -16134.739 -16134.739 247.31609 247.31609 36150.68 36150.68 2686.7509 2686.7509 65000 -16067.686 -16067.686 -16133.444 -16133.444 254.49147 254.49147 36182.319 36182.319 1210.2971 1210.2971 Loop time of 5.90078 on 1 procs for 1000 steps with 2000 atoms Performance: 14.642 ns/day, 1.639 hours/ns, 169.469 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7366 | 5.7366 | 5.7366 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023837 | 0.023837 | 0.023837 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1295 | 0.1295 | 0.1295 | 0.0 | 2.19 Other | | 0.01086 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223366 ave 223366 max 223366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223366 Ave neighs/atom = 111.683 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.738717748509, Press = -0.912497750419314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -16067.686 -16067.686 -16133.444 -16133.444 254.49147 254.49147 36182.319 36182.319 1210.2971 1210.2971 66000 -16070.656 -16070.656 -16134.48 -16134.48 247.00587 247.00587 36237.168 36237.168 -1863.9108 -1863.9108 Loop time of 6.97052 on 1 procs for 1000 steps with 2000 atoms Performance: 12.395 ns/day, 1.936 hours/ns, 143.461 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8265 | 6.8265 | 6.8265 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02408 | 0.02408 | 0.02408 | 0.0 | 0.35 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10909 | 0.10909 | 0.10909 | 0.0 | 1.57 Other | | 0.01086 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223224 ave 223224 max 223224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223224 Ave neighs/atom = 111.612 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.74388910823, Press = -0.47273858854948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -16070.656 -16070.656 -16134.48 -16134.48 247.00587 247.00587 36237.168 36237.168 -1863.9108 -1863.9108 67000 -16068.132 -16068.132 -16132.204 -16132.204 247.96582 247.96582 36221.947 36221.947 -862.33433 -862.33433 Loop time of 6.41965 on 1 procs for 1000 steps with 2000 atoms Performance: 13.459 ns/day, 1.783 hours/ns, 155.772 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2617 | 6.2617 | 6.2617 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023871 | 0.023871 | 0.023871 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12185 | 0.12185 | 0.12185 | 0.0 | 1.90 Other | | 0.01215 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223190 ave 223190 max 223190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223190 Ave neighs/atom = 111.595 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.728198910206, Press = 0.0744759069155276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -16068.132 -16068.132 -16132.204 -16132.204 247.96582 247.96582 36221.947 36221.947 -862.33433 -862.33433 68000 -16070.513 -16070.513 -16135.462 -16135.462 251.35713 251.35713 36195.853 36195.853 288.47697 288.47697 Loop time of 6.33354 on 1 procs for 1000 steps with 2000 atoms Performance: 13.642 ns/day, 1.759 hours/ns, 157.890 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1531 | 6.1531 | 6.1531 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025914 | 0.025914 | 0.025914 | 0.0 | 0.41 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.12353 | 0.12353 | 0.12353 | 0.0 | 1.95 Other | | 0.03101 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223200 ave 223200 max 223200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223200 Ave neighs/atom = 111.6 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.723756492232, Press = -0.156183517238453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -16070.513 -16070.513 -16135.462 -16135.462 251.35713 251.35713 36195.853 36195.853 288.47697 288.47697 69000 -16067.988 -16067.988 -16136.204 -16136.204 264.00495 264.00495 36216.004 36216.004 -735.14922 -735.14922 Loop time of 7.28627 on 1 procs for 1000 steps with 2000 atoms Performance: 11.858 ns/day, 2.024 hours/ns, 137.244 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1022 | 7.1022 | 7.1022 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043752 | 0.043752 | 0.043752 | 0.0 | 0.60 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12945 | 0.12945 | 0.12945 | 0.0 | 1.78 Other | | 0.01081 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223334 ave 223334 max 223334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223334 Ave neighs/atom = 111.667 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.717935575748, Press = -0.594620733554132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -16067.988 -16067.988 -16136.204 -16136.204 264.00495 264.00495 36216.004 36216.004 -735.14922 -735.14922 70000 -16069.682 -16069.682 -16134.941 -16134.941 252.5592 252.5592 36226.562 36226.562 -1474.7396 -1474.7396 Loop time of 5.99898 on 1 procs for 1000 steps with 2000 atoms Performance: 14.402 ns/day, 1.666 hours/ns, 166.695 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8544 | 5.8544 | 5.8544 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02344 | 0.02344 | 0.02344 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11038 | 0.11038 | 0.11038 | 0.0 | 1.84 Other | | 0.01072 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223272 ave 223272 max 223272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223272 Ave neighs/atom = 111.636 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.727384199024, Press = 0.225181728476438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -16069.682 -16069.682 -16134.941 -16134.941 252.5592 252.5592 36226.562 36226.562 -1474.7396 -1474.7396 71000 -16069.336 -16069.336 -16134.42 -16134.42 251.88382 251.88382 36186.66 36186.66 950.64043 950.64043 Loop time of 6.64028 on 1 procs for 1000 steps with 2000 atoms Performance: 13.012 ns/day, 1.845 hours/ns, 150.596 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4582 | 6.4582 | 6.4582 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042898 | 0.042898 | 0.042898 | 0.0 | 0.65 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10828 | 0.10828 | 0.10828 | 0.0 | 1.63 Other | | 0.03083 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223116 ave 223116 max 223116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223116 Ave neighs/atom = 111.558 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.73411807018, Press = 0.472144027702068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -16069.336 -16069.336 -16134.42 -16134.42 251.88382 251.88382 36186.66 36186.66 950.64043 950.64043 72000 -16067.552 -16067.552 -16134.42 -16134.42 258.78578 258.78578 36165.524 36165.524 1994.2013 1994.2013 Loop time of 6.94281 on 1 procs for 1000 steps with 2000 atoms Performance: 12.445 ns/day, 1.929 hours/ns, 144.034 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7579 | 6.7579 | 6.7579 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043605 | 0.043605 | 0.043605 | 0.0 | 0.63 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.11017 | 0.11017 | 0.11017 | 0.0 | 1.59 Other | | 0.03106 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223278 ave 223278 max 223278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223278 Ave neighs/atom = 111.639 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.761559723088, Press = -0.262634170948626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -16067.552 -16067.552 -16134.42 -16134.42 258.78578 258.78578 36165.524 36165.524 1994.2013 1994.2013 73000 -16069.715 -16069.715 -16135.346 -16135.346 254.00037 254.00037 36200.434 36200.434 38.038474 38.038474 Loop time of 8.06109 on 1 procs for 1000 steps with 2000 atoms Performance: 10.718 ns/day, 2.239 hours/ns, 124.053 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8776 | 7.8776 | 7.8776 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023646 | 0.023646 | 0.023646 | 0.0 | 0.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12883 | 0.12883 | 0.12883 | 0.0 | 1.60 Other | | 0.03103 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223280 ave 223280 max 223280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223280 Ave neighs/atom = 111.64 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.785368334807, Press = -0.485495278345535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -16069.715 -16069.715 -16135.346 -16135.346 254.00037 254.00037 36200.434 36200.434 38.038474 38.038474 74000 -16067.189 -16067.189 -16133.554 -16133.554 256.83905 256.83905 36220.42 36220.42 -1010.0101 -1010.0101 Loop time of 5.87188 on 1 procs for 1000 steps with 2000 atoms Performance: 14.714 ns/day, 1.631 hours/ns, 170.303 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7074 | 5.7074 | 5.7074 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043666 | 0.043666 | 0.043666 | 0.0 | 0.74 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10993 | 0.10993 | 0.10993 | 0.0 | 1.87 Other | | 0.01089 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223246 ave 223246 max 223246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223246 Ave neighs/atom = 111.623 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.788817553624, Press = -0.346190644656038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -16067.189 -16067.189 -16133.554 -16133.554 256.83905 256.83905 36220.42 36220.42 -1010.0101 -1010.0101 75000 -16070.251 -16070.251 -16134.131 -16134.131 247.22213 247.22213 36203.408 36203.408 -137.12438 -137.12438 Loop time of 6.23864 on 1 procs for 1000 steps with 2000 atoms Performance: 13.849 ns/day, 1.733 hours/ns, 160.291 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0554 | 6.0554 | 6.0554 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06337 | 0.06337 | 0.06337 | 0.0 | 1.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10917 | 0.10917 | 0.10917 | 0.0 | 1.75 Other | | 0.0107 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223136 ave 223136 max 223136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223136 Ave neighs/atom = 111.568 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.770560962767, Press = -0.236315325025558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -16070.251 -16070.251 -16134.131 -16134.131 247.22213 247.22213 36203.408 36203.408 -137.12438 -137.12438 76000 -16069.61 -16069.61 -16135.679 -16135.679 255.69381 255.69381 36203.866 36203.866 -74.563278 -74.563278 Loop time of 5.09358 on 1 procs for 1000 steps with 2000 atoms Performance: 16.963 ns/day, 1.415 hours/ns, 196.326 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9501 | 4.9501 | 4.9501 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023518 | 0.023518 | 0.023518 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10912 | 0.10912 | 0.10912 | 0.0 | 2.14 Other | | 0.01084 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223278 ave 223278 max 223278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223278 Ave neighs/atom = 111.639 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.779578145885, Press = -0.0428770051512253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -16069.61 -16069.61 -16135.679 -16135.679 255.69381 255.69381 36203.866 36203.866 -74.563278 -74.563278 77000 -16069.061 -16069.061 -16134.482 -16134.482 253.18544 253.18544 36193.696 36193.696 431.31559 431.31559 Loop time of 6.97971 on 1 procs for 1000 steps with 2000 atoms Performance: 12.379 ns/day, 1.939 hours/ns, 143.272 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8357 | 6.8357 | 6.8357 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023688 | 0.023688 | 0.023688 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10961 | 0.10961 | 0.10961 | 0.0 | 1.57 Other | | 0.01068 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223306 ave 223306 max 223306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223306 Ave neighs/atom = 111.653 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.751532412419, Press = -0.176707976324915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -16069.061 -16069.061 -16134.482 -16134.482 253.18544 253.18544 36193.696 36193.696 431.31559 431.31559 78000 -16066.418 -16066.418 -16134.384 -16134.384 263.0355 263.0355 36195.169 36195.169 467.70903 467.70903 Loop time of 7.15461 on 1 procs for 1000 steps with 2000 atoms Performance: 12.076 ns/day, 1.987 hours/ns, 139.770 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.989 | 6.989 | 6.989 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024215 | 0.024215 | 0.024215 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13043 | 0.13043 | 0.13043 | 0.0 | 1.82 Other | | 0.01095 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223258 ave 223258 max 223258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223258 Ave neighs/atom = 111.629 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.753692654737, Press = -0.108452266163349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -16066.418 -16066.418 -16134.384 -16134.384 263.0355 263.0355 36195.169 36195.169 467.70903 467.70903 79000 -16070.244 -16070.244 -16135.514 -16135.514 252.60003 252.60003 36193.223 36193.223 395.85135 395.85135 Loop time of 8.07627 on 1 procs for 1000 steps with 2000 atoms Performance: 10.698 ns/day, 2.243 hours/ns, 123.820 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7915 | 7.7915 | 7.7915 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063984 | 0.063984 | 0.063984 | 0.0 | 0.79 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16976 | 0.16976 | 0.16976 | 0.0 | 2.10 Other | | 0.05103 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223256 ave 223256 max 223256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223256 Ave neighs/atom = 111.628 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.738462679089, Press = -0.502404584891769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -16070.244 -16070.244 -16135.514 -16135.514 252.60003 252.60003 36193.223 36193.223 395.85135 395.85135 80000 -16067.824 -16067.824 -16134.377 -16134.377 257.56429 257.56429 36253.006 36253.006 -2674.3282 -2674.3282 Loop time of 6.08671 on 1 procs for 1000 steps with 2000 atoms Performance: 14.195 ns/day, 1.691 hours/ns, 164.292 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9221 | 5.9221 | 5.9221 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023425 | 0.023425 | 0.023425 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1098 | 0.1098 | 0.1098 | 0.0 | 1.80 Other | | 0.03139 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223314 ave 223314 max 223314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223314 Ave neighs/atom = 111.657 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.75876941996, Press = -0.378199820808171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -16067.824 -16067.824 -16134.377 -16134.377 257.56429 257.56429 36253.006 36253.006 -2674.3282 -2674.3282 81000 -16067.431 -16067.431 -16132.45 -16132.45 251.62891 251.62891 36221.845 36221.845 -926.96112 -926.96112 Loop time of 7.85024 on 1 procs for 1000 steps with 2000 atoms Performance: 11.006 ns/day, 2.181 hours/ns, 127.385 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6666 | 7.6666 | 7.6666 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063739 | 0.063739 | 0.063739 | 0.0 | 0.81 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10903 | 0.10903 | 0.10903 | 0.0 | 1.39 Other | | 0.01089 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223130 ave 223130 max 223130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223130 Ave neighs/atom = 111.565 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.744306230601, Press = 0.33989576292886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -16067.431 -16067.431 -16132.45 -16132.45 251.62891 251.62891 36221.845 36221.845 -926.96112 -926.96112 82000 -16070.427 -16070.427 -16134.548 -16134.548 248.15721 248.15721 36161.443 36161.443 2044.3387 2044.3387 Loop time of 7.95366 on 1 procs for 1000 steps with 2000 atoms Performance: 10.863 ns/day, 2.209 hours/ns, 125.728 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7499 | 7.7499 | 7.7499 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043528 | 0.043528 | 0.043528 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14955 | 0.14955 | 0.14955 | 0.0 | 1.88 Other | | 0.01069 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223210 ave 223210 max 223210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223210 Ave neighs/atom = 111.605 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.752137551323, Press = 0.0482392250145384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -16070.427 -16070.427 -16134.548 -16134.548 248.15721 248.15721 36161.443 36161.443 2044.3387 2044.3387 83000 -16069.423 -16069.423 -16133.966 -16133.966 249.78718 249.78718 36197.55 36197.55 289.42874 289.42874 Loop time of 6.78507 on 1 procs for 1000 steps with 2000 atoms Performance: 12.734 ns/day, 1.885 hours/ns, 147.382 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5817 | 6.5817 | 6.5817 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043614 | 0.043614 | 0.043614 | 0.0 | 0.64 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14899 | 0.14899 | 0.14899 | 0.0 | 2.20 Other | | 0.01075 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223230 ave 223230 max 223230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223230 Ave neighs/atom = 111.615 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.725121881002, Press = -0.379294530842689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -16069.423 -16069.423 -16133.966 -16133.966 249.78718 249.78718 36197.55 36197.55 289.42874 289.42874 84000 -16069.002 -16069.002 -16134.142 -16134.142 252.09862 252.09862 36198.477 36198.477 62.020187 62.020187 Loop time of 5.67674 on 1 procs for 1000 steps with 2000 atoms Performance: 15.220 ns/day, 1.577 hours/ns, 176.157 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5332 | 5.5332 | 5.5332 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023417 | 0.023417 | 0.023417 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1093 | 0.1093 | 0.1093 | 0.0 | 1.93 Other | | 0.01076 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223236 ave 223236 max 223236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223236 Ave neighs/atom = 111.618 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.731147537941, Press = -0.18737326554612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -16069.002 -16069.002 -16134.142 -16134.142 252.09862 252.09862 36198.477 36198.477 62.020187 62.020187 85000 -16071.045 -16071.045 -16136.298 -16136.298 252.53665 252.53665 36220.49 36220.49 -1109.2778 -1109.2778 Loop time of 7.09176 on 1 procs for 1000 steps with 2000 atoms Performance: 12.183 ns/day, 1.970 hours/ns, 141.009 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9273 | 6.9273 | 6.9273 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023935 | 0.023935 | 0.023935 | 0.0 | 0.34 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12956 | 0.12956 | 0.12956 | 0.0 | 1.83 Other | | 0.01096 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223230 ave 223230 max 223230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223230 Ave neighs/atom = 111.615 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.716539541296, Press = -0.214644992137716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -16071.045 -16071.045 -16136.298 -16136.298 252.53665 252.53665 36220.49 36220.49 -1109.2778 -1109.2778 86000 -16063.162 -16063.162 -16130.44 -16130.44 260.37394 260.37394 36188.565 36188.565 1044.6086 1044.6086 Loop time of 6.60105 on 1 procs for 1000 steps with 2000 atoms Performance: 13.089 ns/day, 1.834 hours/ns, 151.491 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4175 | 6.4175 | 6.4175 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043515 | 0.043515 | 0.043515 | 0.0 | 0.66 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12917 | 0.12917 | 0.12917 | 0.0 | 1.96 Other | | 0.01079 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223306 ave 223306 max 223306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223306 Ave neighs/atom = 111.653 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.735371745896, Press = 0.651070541386584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -16063.162 -16063.162 -16130.44 -16130.44 260.37394 260.37394 36188.565 36188.565 1044.6086 1044.6086 87000 -16071.738 -16071.738 -16135.345 -16135.345 246.16594 246.16594 36156.163 36156.163 2387.8547 2387.8547 Loop time of 7.64832 on 1 procs for 1000 steps with 2000 atoms Performance: 11.297 ns/day, 2.125 hours/ns, 130.748 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5039 | 7.5039 | 7.5039 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043734 | 0.043734 | 0.043734 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.089803 | 0.089803 | 0.089803 | 0.0 | 1.17 Other | | 0.01082 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223132 ave 223132 max 223132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223132 Ave neighs/atom = 111.566 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.765105124894, Press = -0.267046210143751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -16071.738 -16071.738 -16135.345 -16135.345 246.16594 246.16594 36156.163 36156.163 2387.8547 2387.8547 88000 -16067.891 -16067.891 -16134.544 -16134.544 257.9543 257.9543 36205.914 36205.914 -224.61921 -224.61921 Loop time of 8.0348 on 1 procs for 1000 steps with 2000 atoms Performance: 10.753 ns/day, 2.232 hours/ns, 124.459 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7921 | 7.7921 | 7.7921 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041556 | 0.041556 | 0.041556 | 0.0 | 0.52 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.19033 | 0.19033 | 0.19033 | 0.0 | 2.37 Other | | 0.01078 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223352 ave 223352 max 223352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223352 Ave neighs/atom = 111.676 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.757384220367, Press = -0.537800697666045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -16067.891 -16067.891 -16134.544 -16134.544 257.9543 257.9543 36205.914 36205.914 -224.61921 -224.61921 89000 -16067.516 -16067.516 -16135.657 -16135.657 263.71165 263.71165 36207.238 36207.238 -315.68956 -315.68956 Loop time of 6.64987 on 1 procs for 1000 steps with 2000 atoms Performance: 12.993 ns/day, 1.847 hours/ns, 150.379 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5269 | 6.5269 | 6.5269 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023443 | 0.023443 | 0.023443 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.088817 | 0.088817 | 0.088817 | 0.0 | 1.34 Other | | 0.01071 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223254 ave 223254 max 223254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223254 Ave neighs/atom = 111.627 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.751295503774, Press = -0.108855465601384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -16067.516 -16067.516 -16135.657 -16135.657 263.71165 263.71165 36207.238 36207.238 -315.68956 -315.68956 90000 -16070.343 -16070.343 -16134.867 -16134.867 249.7121 249.7121 36205.568 36205.568 -260.58188 -260.58188 Loop time of 6.67419 on 1 procs for 1000 steps with 2000 atoms Performance: 12.945 ns/day, 1.854 hours/ns, 149.831 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4707 | 6.4707 | 6.4707 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023743 | 0.023743 | 0.023743 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12869 | 0.12869 | 0.12869 | 0.0 | 1.93 Other | | 0.05099 | | | 0.76 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223248 ave 223248 max 223248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223248 Ave neighs/atom = 111.624 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.770688193134, Press = 0.127154066174935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -16070.343 -16070.343 -16134.867 -16134.867 249.7121 249.7121 36205.568 36205.568 -260.58188 -260.58188 91000 -16066.258 -16066.258 -16131.821 -16131.821 253.73529 253.73529 36157.65 36157.65 2612.0719 2612.0719 Loop time of 8.37231 on 1 procs for 1000 steps with 2000 atoms Performance: 10.320 ns/day, 2.326 hours/ns, 119.441 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2078 | 8.2078 | 8.2078 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023866 | 0.023866 | 0.023866 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12954 | 0.12954 | 0.12954 | 0.0 | 1.55 Other | | 0.01104 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223278 ave 223278 max 223278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223278 Ave neighs/atom = 111.639 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.788016377543, Press = 0.110949504337903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -16066.258 -16066.258 -16131.821 -16131.821 253.73529 253.73529 36157.65 36157.65 2612.0719 2612.0719 92000 -16069.573 -16069.573 -16135 -16135 253.20679 253.20679 36185.221 36185.221 792.52488 792.52488 Loop time of 8.31108 on 1 procs for 1000 steps with 2000 atoms Performance: 10.396 ns/day, 2.309 hours/ns, 120.321 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1076 | 8.1076 | 8.1076 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023869 | 0.023869 | 0.023869 | 0.0 | 0.29 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12875 | 0.12875 | 0.12875 | 0.0 | 1.55 Other | | 0.05086 | | | 0.61 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223248 ave 223248 max 223248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223248 Ave neighs/atom = 111.624 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.81147569187, Press = -0.773611919528892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -16069.573 -16069.573 -16135 -16135 253.20679 253.20679 36185.221 36185.221 792.52488 792.52488 93000 -16065.402 -16065.402 -16134.036 -16134.036 265.61884 265.61884 36224.604 36224.604 -1050.6358 -1050.6358 Loop time of 6.31962 on 1 procs for 1000 steps with 2000 atoms Performance: 13.672 ns/day, 1.755 hours/ns, 158.237 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1952 | 6.1952 | 6.1952 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023934 | 0.023934 | 0.023934 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.089664 | 0.089664 | 0.089664 | 0.0 | 1.42 Other | | 0.0108 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223266 ave 223266 max 223266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223266 Ave neighs/atom = 111.633 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.834474378667, Press = -0.251803735450412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -16065.402 -16065.402 -16134.036 -16134.036 265.61884 265.61884 36224.604 36224.604 -1050.6358 -1050.6358 94000 -16069.294 -16069.294 -16135.128 -16135.128 254.78547 254.78547 36226.709 36226.709 -1332.7592 -1332.7592 Loop time of 7.25889 on 1 procs for 1000 steps with 2000 atoms Performance: 11.903 ns/day, 2.016 hours/ns, 137.762 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0957 | 7.0957 | 7.0957 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04351 | 0.04351 | 0.04351 | 0.0 | 0.60 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.10883 | 0.10883 | 0.10883 | 0.0 | 1.50 Other | | 0.01084 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223202 ave 223202 max 223202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223202 Ave neighs/atom = 111.601 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.852752287209, Press = -0.000656653397932711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -16069.294 -16069.294 -16135.128 -16135.128 254.78547 254.78547 36226.709 36226.709 -1332.7592 -1332.7592 95000 -16068.036 -16068.036 -16134.799 -16134.799 258.38094 258.38094 36172.206 36172.206 1647.279 1647.279 Loop time of 5.89245 on 1 procs for 1000 steps with 2000 atoms Performance: 14.663 ns/day, 1.637 hours/ns, 169.709 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7697 | 5.7697 | 5.7697 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023345 | 0.023345 | 0.023345 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.088718 | 0.088718 | 0.088718 | 0.0 | 1.51 Other | | 0.01065 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223192 ave 223192 max 223192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223192 Ave neighs/atom = 111.596 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.869414651788, Press = 0.200508970741565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -16068.036 -16068.036 -16134.799 -16134.799 258.38094 258.38094 36172.206 36172.206 1647.279 1647.279 96000 -16070.935 -16070.935 -16136.517 -16136.517 253.81064 253.81064 36180.518 36180.518 1094.9879 1094.9879 Loop time of 5.87933 on 1 procs for 1000 steps with 2000 atoms Performance: 14.696 ns/day, 1.633 hours/ns, 170.087 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7158 | 5.7158 | 5.7158 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043719 | 0.043719 | 0.043719 | 0.0 | 0.74 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10896 | 0.10896 | 0.10896 | 0.0 | 1.85 Other | | 0.01083 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223278 ave 223278 max 223278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223278 Ave neighs/atom = 111.639 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.87270062426, Press = -0.257655898396207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -16070.935 -16070.935 -16136.517 -16136.517 253.81064 253.81064 36180.518 36180.518 1094.9879 1094.9879 97000 -16068.495 -16068.495 -16133.351 -16133.351 250.99992 250.99992 36218.316 36218.316 -808.86674 -808.86674 Loop time of 7.25948 on 1 procs for 1000 steps with 2000 atoms Performance: 11.902 ns/day, 2.017 hours/ns, 137.751 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0334 | 7.0334 | 7.0334 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043629 | 0.043629 | 0.043629 | 0.0 | 0.60 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.13144 | 0.13144 | 0.13144 | 0.0 | 1.81 Other | | 0.05094 | | | 0.70 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223284 ave 223284 max 223284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223284 Ave neighs/atom = 111.642 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.887614938413, Press = -0.483172716700662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -16068.495 -16068.495 -16133.351 -16133.351 250.99992 250.99992 36218.316 36218.316 -808.86674 -808.86674 98000 -16071.567 -16071.567 -16135.75 -16135.75 248.39349 248.39349 36226.809 36226.809 -1527.7422 -1527.7422 Loop time of 6.76418 on 1 procs for 1000 steps with 2000 atoms Performance: 12.773 ns/day, 1.879 hours/ns, 147.837 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5971 | 6.5971 | 6.5971 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023655 | 0.023655 | 0.023655 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13257 | 0.13257 | 0.13257 | 0.0 | 1.96 Other | | 0.01082 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223114 ave 223114 max 223114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223114 Ave neighs/atom = 111.557 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.896967203819, Press = 0.0453084067062278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -16071.567 -16071.567 -16135.75 -16135.75 248.39349 248.39349 36226.809 36226.809 -1527.7422 -1527.7422 99000 -16068.529 -16068.529 -16133.74 -16133.74 252.37507 252.37507 36179.409 36179.409 1120.3467 1120.3467 Loop time of 6.14134 on 1 procs for 1000 steps with 2000 atoms Performance: 14.069 ns/day, 1.706 hours/ns, 162.831 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9833 | 5.9833 | 5.9833 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043543 | 0.043543 | 0.043543 | 0.0 | 0.71 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10372 | 0.10372 | 0.10372 | 0.0 | 1.69 Other | | 0.01076 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223166 ave 223166 max 223166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223166 Ave neighs/atom = 111.583 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.876830985067, Press = 0.202261985546725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -16068.529 -16068.529 -16133.74 -16133.74 252.37507 252.37507 36179.409 36179.409 1120.3467 1120.3467 100000 -16071.132 -16071.132 -16134.953 -16134.953 246.99552 246.99552 36189.061 36189.061 647.7676 647.7676 Loop time of 5.91967 on 1 procs for 1000 steps with 2000 atoms Performance: 14.595 ns/day, 1.644 hours/ns, 168.928 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7768 | 5.7768 | 5.7768 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023489 | 0.023489 | 0.023489 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10867 | 0.10867 | 0.10867 | 0.0 | 1.84 Other | | 0.01069 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223212 ave 223212 max 223212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223212 Ave neighs/atom = 111.606 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.870834150403, Press = -0.18156461323708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -16071.132 -16071.132 -16134.953 -16134.953 246.99552 246.99552 36189.061 36189.061 647.7676 647.7676 101000 -16067.532 -16067.532 -16133.679 -16133.679 255.99649 255.99649 36201.717 36201.717 142.3043 142.3043 Loop time of 6.92323 on 1 procs for 1000 steps with 2000 atoms Performance: 12.480 ns/day, 1.923 hours/ns, 144.441 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7584 | 6.7584 | 6.7584 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023425 | 0.023425 | 0.023425 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13049 | 0.13049 | 0.13049 | 0.0 | 1.88 Other | | 0.01092 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223248 ave 223248 max 223248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223248 Ave neighs/atom = 111.624 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.852591359835, Press = -0.260522181841636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -16067.532 -16067.532 -16133.679 -16133.679 255.99649 255.99649 36201.717 36201.717 142.3043 142.3043 102000 -16069.645 -16069.645 -16135.061 -16135.061 253.1676 253.1676 36217.971 36217.971 -1010.317 -1010.317 Loop time of 7.16734 on 1 procs for 1000 steps with 2000 atoms Performance: 12.055 ns/day, 1.991 hours/ns, 139.522 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0043 | 7.0043 | 7.0043 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023468 | 0.023468 | 0.023468 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1287 | 0.1287 | 0.1287 | 0.0 | 1.80 Other | | 0.01082 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223186 ave 223186 max 223186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223186 Ave neighs/atom = 111.593 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.870241084625, Press = -0.276976921112539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -16069.645 -16069.645 -16135.061 -16135.061 253.1676 253.1676 36217.971 36217.971 -1010.317 -1010.317 103000 -16067.173 -16067.173 -16133.577 -16133.577 256.9894 256.9894 36214.493 36214.493 -605.04107 -605.04107 Loop time of 8.10953 on 1 procs for 1000 steps with 2000 atoms Performance: 10.654 ns/day, 2.253 hours/ns, 123.312 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.915 | 7.915 | 7.915 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06406 | 0.06406 | 0.06406 | 0.0 | 0.79 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11951 | 0.11951 | 0.11951 | 0.0 | 1.47 Other | | 0.01089 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223118 ave 223118 max 223118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223118 Ave neighs/atom = 111.559 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.882772334838, Press = -0.050055567275802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -16067.173 -16067.173 -16133.577 -16133.577 256.9894 256.9894 36214.493 36214.493 -605.04107 -605.04107 104000 -16070.698 -16070.698 -16135.271 -16135.271 249.90573 249.90573 36168.687 36168.687 1538.3161 1538.3161 Loop time of 7.8865 on 1 procs for 1000 steps with 2000 atoms Performance: 10.955 ns/day, 2.191 hours/ns, 126.799 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.612 | 7.612 | 7.612 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023841 | 0.023841 | 0.023841 | 0.0 | 0.30 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.23966 | 0.23966 | 0.23966 | 0.0 | 3.04 Other | | 0.01098 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223180 ave 223180 max 223180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223180 Ave neighs/atom = 111.59 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.887536743948, Press = 0.363536240919136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -16070.698 -16070.698 -16135.271 -16135.271 249.90573 249.90573 36168.687 36168.687 1538.3161 1538.3161 105000 -16071.896 -16071.896 -16135.752 -16135.752 247.13011 247.13011 36170.378 36170.378 1587.9214 1587.9214 Loop time of 7.06973 on 1 procs for 1000 steps with 2000 atoms Performance: 12.221 ns/day, 1.964 hours/ns, 141.448 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8861 | 6.8861 | 6.8861 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04346 | 0.04346 | 0.04346 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12944 | 0.12944 | 0.12944 | 0.0 | 1.83 Other | | 0.01071 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223292 ave 223292 max 223292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223292 Ave neighs/atom = 111.646 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.887047792587, Press = -0.285843439363134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -16071.896 -16071.896 -16135.752 -16135.752 247.13011 247.13011 36170.378 36170.378 1587.9214 1587.9214 106000 -16067.628 -16067.628 -16133.449 -16133.449 254.73121 254.73121 36214.042 36214.042 -641.08991 -641.08991 Loop time of 7.19569 on 1 procs for 1000 steps with 2000 atoms Performance: 12.007 ns/day, 1.999 hours/ns, 138.972 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0519 | 7.0519 | 7.0519 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023802 | 0.023802 | 0.023802 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1091 | 0.1091 | 0.1091 | 0.0 | 1.52 Other | | 0.0109 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223320 ave 223320 max 223320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223320 Ave neighs/atom = 111.66 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.868570623485, Press = -0.336202480279827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -16067.628 -16067.628 -16133.449 -16133.449 254.73121 254.73121 36214.042 36214.042 -641.08991 -641.08991 107000 -16068.095 -16068.095 -16134.098 -16134.098 255.43877 255.43877 36219.453 36219.453 -923.19025 -923.19025 Loop time of 8.40807 on 1 procs for 1000 steps with 2000 atoms Performance: 10.276 ns/day, 2.336 hours/ns, 118.933 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1454 | 8.1454 | 8.1454 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044156 | 0.044156 | 0.044156 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18749 | 0.18749 | 0.18749 | 0.0 | 2.23 Other | | 0.03103 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223104 ave 223104 max 223104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223104 Ave neighs/atom = 111.552 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.855954166235, Press = -0.184451634137495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -16068.095 -16068.095 -16134.098 -16134.098 255.43877 255.43877 36219.453 36219.453 -923.19025 -923.19025 108000 -16068.458 -16068.458 -16134.155 -16134.155 254.25387 254.25387 36206.818 36206.818 -198.7956 -198.7956 Loop time of 8.8709 on 1 procs for 1000 steps with 2000 atoms Performance: 9.740 ns/day, 2.464 hours/ns, 112.728 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5073 | 8.5073 | 8.5073 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044311 | 0.044311 | 0.044311 | 0.0 | 0.50 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.26824 | 0.26824 | 0.26824 | 0.0 | 3.02 Other | | 0.05107 | | | 0.58 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223162 ave 223162 max 223162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223162 Ave neighs/atom = 111.581 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.839066995006, Press = -0.0886806645676268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -16068.458 -16068.458 -16134.155 -16134.155 254.25387 254.25387 36206.818 36206.818 -198.7956 -198.7956 109000 -16071.586 -16071.586 -16133.706 -16133.706 240.40936 240.40936 36204.253 36204.253 -221.4243 -221.4243 Loop time of 9.60754 on 1 procs for 1000 steps with 2000 atoms Performance: 8.993 ns/day, 2.669 hours/ns, 104.085 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2422 | 9.2422 | 9.2422 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084889 | 0.084889 | 0.084889 | 0.0 | 0.88 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.26911 | 0.26911 | 0.26911 | 0.0 | 2.80 Other | | 0.01136 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223170 ave 223170 max 223170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223170 Ave neighs/atom = 111.585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.83883274165, Press = -0.148305273522647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -16071.586 -16071.586 -16133.706 -16133.706 240.40936 240.40936 36204.253 36204.253 -221.4243 -221.4243 110000 -16067.816 -16067.816 -16133.341 -16133.341 253.58849 253.58849 36199.694 36199.694 228.19633 228.19633 Loop time of 8.40618 on 1 procs for 1000 steps with 2000 atoms Performance: 10.278 ns/day, 2.335 hours/ns, 118.960 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1929 | 8.1929 | 8.1929 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024153 | 0.024153 | 0.024153 | 0.0 | 0.29 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.17804 | 0.17804 | 0.17804 | 0.0 | 2.12 Other | | 0.011 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223214 ave 223214 max 223214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223214 Ave neighs/atom = 111.607 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.836530571889, Press = -0.0415903537732822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -16067.816 -16067.816 -16133.341 -16133.341 253.58849 253.58849 36199.694 36199.694 228.19633 228.19633 111000 -16070.758 -16070.758 -16135.283 -16135.283 249.71964 249.71964 36188.022 36188.022 598.94364 598.94364 Loop time of 8.29845 on 1 procs for 1000 steps with 2000 atoms Performance: 10.412 ns/day, 2.305 hours/ns, 120.505 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1738 | 8.1738 | 8.1738 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02469 | 0.02469 | 0.02469 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.088831 | 0.088831 | 0.088831 | 0.0 | 1.07 Other | | 0.01113 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223236 ave 223236 max 223236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223236 Ave neighs/atom = 111.618 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.826620468265, Press = -0.272184542493883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -16070.758 -16070.758 -16135.283 -16135.283 249.71964 249.71964 36188.022 36188.022 598.94364 598.94364 112000 -16067.159 -16067.159 -16133.712 -16133.712 257.56753 257.56753 36237.293 36237.293 -1733.1999 -1733.1999 Loop time of 8.83339 on 1 procs for 1000 steps with 2000 atoms Performance: 9.781 ns/day, 2.454 hours/ns, 113.207 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5976 | 8.5976 | 8.5976 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024479 | 0.024479 | 0.024479 | 0.0 | 0.28 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20013 | 0.20013 | 0.20013 | 0.0 | 2.27 Other | | 0.01117 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223238 ave 223238 max 223238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223238 Ave neighs/atom = 111.619 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.84419267728, Press = -0.355645146796521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -16067.159 -16067.159 -16133.712 -16133.712 257.56753 257.56753 36237.293 36237.293 -1733.1999 -1733.1999 113000 -16069.916 -16069.916 -16134.17 -16134.17 248.66901 248.66901 36210.211 36210.211 -569.19682 -569.19682 Loop time of 9.46862 on 1 procs for 1000 steps with 2000 atoms Performance: 9.125 ns/day, 2.630 hours/ns, 105.612 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1744 | 9.1744 | 9.1744 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064555 | 0.064555 | 0.064555 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20067 | 0.20067 | 0.20067 | 0.0 | 2.12 Other | | 0.02899 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223190 ave 223190 max 223190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223190 Ave neighs/atom = 111.595 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.857447726867, Press = 0.0234318682765801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -16069.916 -16069.916 -16134.17 -16134.17 248.66901 248.66901 36210.211 36210.211 -569.19682 -569.19682 114000 -16064.815 -16064.815 -16133.091 -16133.091 264.23625 264.23625 36158.455 36158.455 2474.6677 2474.6677 Loop time of 8.49973 on 1 procs for 1000 steps with 2000 atoms Performance: 10.165 ns/day, 2.361 hours/ns, 117.651 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2797 | 8.2797 | 8.2797 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06438 | 0.06438 | 0.06438 | 0.0 | 0.76 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14453 | 0.14453 | 0.14453 | 0.0 | 1.70 Other | | 0.01111 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223192 ave 223192 max 223192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223192 Ave neighs/atom = 111.596 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.881984694633, Press = 0.106163580950116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -16064.815 -16064.815 -16133.091 -16133.091 264.23625 264.23625 36158.455 36158.455 2474.6677 2474.6677 115000 -16069.195 -16069.195 -16134.691 -16134.691 253.47394 253.47394 36181.934 36181.934 1099.9601 1099.9601 Loop time of 9.76974 on 1 procs for 1000 steps with 2000 atoms Performance: 8.844 ns/day, 2.714 hours/ns, 102.357 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5839 | 9.5839 | 9.5839 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045057 | 0.045057 | 0.045057 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12931 | 0.12931 | 0.12931 | 0.0 | 1.32 Other | | 0.01142 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223222 ave 223222 max 223222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223222 Ave neighs/atom = 111.611 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.901423536559, Press = -0.568716602930059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -16069.195 -16069.195 -16134.691 -16134.691 253.47394 253.47394 36181.934 36181.934 1099.9601 1099.9601 116000 -16067.443 -16067.443 -16132.498 -16132.498 251.76807 251.76807 36208.561 36208.561 -285.65034 -285.65034 Loop time of 9.50235 on 1 procs for 1000 steps with 2000 atoms Performance: 9.092 ns/day, 2.640 hours/ns, 105.237 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1874 | 9.1874 | 9.1874 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07466 | 0.07466 | 0.07466 | 0.0 | 0.79 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1891 | 0.1891 | 0.1891 | 0.0 | 1.99 Other | | 0.0512 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223298 ave 223298 max 223298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223298 Ave neighs/atom = 111.649 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.9124472647, Press = -0.224703043110436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -16067.443 -16067.443 -16132.498 -16132.498 251.76807 251.76807 36208.561 36208.561 -285.65034 -285.65034 117000 -16069.951 -16069.951 -16135.64 -16135.64 254.22269 254.22269 36212.034 36212.034 -671.83881 -671.83881 Loop time of 9.2264 on 1 procs for 1000 steps with 2000 atoms Performance: 9.364 ns/day, 2.563 hours/ns, 108.385 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.023 | 9.023 | 9.023 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024488 | 0.024488 | 0.024488 | 0.0 | 0.27 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14756 | 0.14756 | 0.14756 | 0.0 | 1.60 Other | | 0.03132 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223128 ave 223128 max 223128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223128 Ave neighs/atom = 111.564 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.914966240274, Press = -0.166577278782439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -16069.951 -16069.951 -16135.64 -16135.64 254.22269 254.22269 36212.034 36212.034 -671.83881 -671.83881 118000 -16067.228 -16067.228 -16134.463 -16134.463 260.20417 260.20417 36192.41 36192.41 448.52147 448.52147 Loop time of 8.91173 on 1 procs for 1000 steps with 2000 atoms Performance: 9.695 ns/day, 2.475 hours/ns, 112.212 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6675 | 8.6675 | 8.6675 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044568 | 0.044568 | 0.044568 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1282 | 0.1282 | 0.1282 | 0.0 | 1.44 Other | | 0.07142 | | | 0.80 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223262 ave 223262 max 223262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223262 Ave neighs/atom = 111.631 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.920787739411, Press = -0.0152555031555003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -16067.228 -16067.228 -16134.463 -16134.463 260.20417 260.20417 36192.41 36192.41 448.52147 448.52147 119000 -16071.178 -16071.178 -16135.918 -16135.918 250.54859 250.54859 36171.423 36171.423 1489.8513 1489.8513 Loop time of 7.37175 on 1 procs for 1000 steps with 2000 atoms Performance: 11.720 ns/day, 2.048 hours/ns, 135.653 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.19 | 7.19 | 7.19 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024077 | 0.024077 | 0.024077 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14669 | 0.14669 | 0.14669 | 0.0 | 1.99 Other | | 0.01098 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223200 ave 223200 max 223200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223200 Ave neighs/atom = 111.6 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.915649820421, Press = -0.207758052010265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -16071.178 -16071.178 -16135.918 -16135.918 250.54859 250.54859 36171.423 36171.423 1489.8513 1489.8513 120000 -16069.668 -16069.668 -16136.502 -16136.502 258.654 258.654 36204.811 36204.811 -299.26497 -299.26497 Loop time of 8.40123 on 1 procs for 1000 steps with 2000 atoms Performance: 10.284 ns/day, 2.334 hours/ns, 119.030 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2381 | 8.2381 | 8.2381 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044444 | 0.044444 | 0.044444 | 0.0 | 0.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10771 | 0.10771 | 0.10771 | 0.0 | 1.28 Other | | 0.01099 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223272 ave 223272 max 223272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223272 Ave neighs/atom = 111.636 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.889345391592, Press = -0.579681357160391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -16069.668 -16069.668 -16136.502 -16136.502 258.654 258.654 36204.811 36204.811 -299.26497 -299.26497 121000 -16068.53 -16068.53 -16134.804 -16134.804 256.48641 256.48641 36245.707 36245.707 -2363.985 -2363.985 Loop time of 9.44938 on 1 procs for 1000 steps with 2000 atoms Performance: 9.143 ns/day, 2.625 hours/ns, 105.827 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1459 | 9.1459 | 9.1459 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10422 | 0.10422 | 0.10422 | 0.0 | 1.10 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1681 | 0.1681 | 0.1681 | 0.0 | 1.78 Other | | 0.03109 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223248 ave 223248 max 223248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223248 Ave neighs/atom = 111.624 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.899255540179, Press = -0.134660038898936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -16068.53 -16068.53 -16134.804 -16134.804 256.48641 256.48641 36245.707 36245.707 -2363.985 -2363.985 122000 -16066.775 -16066.775 -16133.841 -16133.841 259.55041 259.55041 36207.393 36207.393 -302.51323 -302.51323 Loop time of 9.5227 on 1 procs for 1000 steps with 2000 atoms Performance: 9.073 ns/day, 2.645 hours/ns, 105.012 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3087 | 9.3087 | 9.3087 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054287 | 0.054287 | 0.054287 | 0.0 | 0.57 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12843 | 0.12843 | 0.12843 | 0.0 | 1.35 Other | | 0.03124 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223138 ave 223138 max 223138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223138 Ave neighs/atom = 111.569 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.911511155115, Press = 0.0623783146120153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -16066.775 -16066.775 -16133.841 -16133.841 259.55041 259.55041 36207.393 36207.393 -302.51323 -302.51323 123000 -16070.863 -16070.863 -16134.742 -16134.742 247.22077 247.22077 36165.526 36165.526 1835.566 1835.566 Loop time of 8.42093 on 1 procs for 1000 steps with 2000 atoms Performance: 10.260 ns/day, 2.339 hours/ns, 118.752 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2574 | 8.2574 | 8.2574 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024175 | 0.024175 | 0.024175 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12827 | 0.12827 | 0.12827 | 0.0 | 1.52 Other | | 0.01105 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223278 ave 223278 max 223278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223278 Ave neighs/atom = 111.639 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.93067070683, Press = -0.101660733195684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -16070.863 -16070.863 -16134.742 -16134.742 247.22077 247.22077 36165.526 36165.526 1835.566 1835.566 124000 -16068.5 -16068.5 -16133.74 -16133.74 252.4825 252.4825 36203.222 36203.222 -82.544501 -82.544501 Loop time of 7.35185 on 1 procs for 1000 steps with 2000 atoms Performance: 11.752 ns/day, 2.042 hours/ns, 136.020 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1682 | 7.1682 | 7.1682 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044355 | 0.044355 | 0.044355 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12798 | 0.12798 | 0.12798 | 0.0 | 1.74 Other | | 0.0113 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223244 ave 223244 max 223244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223244 Ave neighs/atom = 111.622 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.926304708899, Press = -0.365372398848352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -16068.5 -16068.5 -16133.74 -16133.74 252.4825 252.4825 36203.222 36203.222 -82.544501 -82.544501 125000 -16073.392 -16073.392 -16136.375 -16136.375 243.74903 243.74903 36255.409 36255.409 -3038.7848 -3038.7848 Loop time of 8.43853 on 1 procs for 1000 steps with 2000 atoms Performance: 10.239 ns/day, 2.344 hours/ns, 118.504 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2201 | 8.2201 | 8.2201 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064047 | 0.064047 | 0.064047 | 0.0 | 0.76 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.1328 | 0.1328 | 0.1328 | 0.0 | 1.57 Other | | 0.02144 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223118 ave 223118 max 223118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223118 Ave neighs/atom = 111.559 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.901985441278, Press = -0.1157639851737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -16073.392 -16073.392 -16136.375 -16136.375 243.74903 243.74903 36255.409 36255.409 -3038.7848 -3038.7848 126000 -16067.573 -16067.573 -16134.132 -16134.132 257.59282 257.59282 36200.129 36200.129 145.38687 145.38687 Loop time of 8.12127 on 1 procs for 1000 steps with 2000 atoms Performance: 10.639 ns/day, 2.256 hours/ns, 123.133 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9244 | 7.9244 | 7.9244 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044375 | 0.044375 | 0.044375 | 0.0 | 0.55 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.1414 | 0.1414 | 0.1414 | 0.0 | 1.74 Other | | 0.01104 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223122 ave 223122 max 223122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223122 Ave neighs/atom = 111.561 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.897960612209, Press = 0.305582352821436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -16067.573 -16067.573 -16134.132 -16134.132 257.59282 257.59282 36200.129 36200.129 145.38687 145.38687 127000 -16070.526 -16070.526 -16135.346 -16135.346 250.85761 250.85761 36173.087 36173.087 1460.2665 1460.2665 Loop time of 7.19175 on 1 procs for 1000 steps with 2000 atoms Performance: 12.014 ns/day, 1.998 hours/ns, 139.048 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0488 | 7.0488 | 7.0488 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024144 | 0.024144 | 0.024144 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10768 | 0.10768 | 0.10768 | 0.0 | 1.50 Other | | 0.01106 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223214 ave 223214 max 223214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223214 Ave neighs/atom = 111.607 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.887342195413, Press = -0.06877197896327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -16070.526 -16070.526 -16135.346 -16135.346 250.85761 250.85761 36173.087 36173.087 1460.2665 1460.2665 128000 -16068.053 -16068.053 -16135.693 -16135.693 261.77242 261.77242 36184.532 36184.532 836.57755 836.57755 Loop time of 8.07043 on 1 procs for 1000 steps with 2000 atoms Performance: 10.706 ns/day, 2.242 hours/ns, 123.909 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8881 | 7.8881 | 7.8881 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023943 | 0.023943 | 0.023943 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12753 | 0.12753 | 0.12753 | 0.0 | 1.58 Other | | 0.03086 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223282 ave 223282 max 223282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223282 Ave neighs/atom = 111.641 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.873726037137, Press = -0.365617740230115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -16068.053 -16068.053 -16135.693 -16135.693 261.77242 261.77242 36184.532 36184.532 836.57755 836.57755 129000 -16070.377 -16070.377 -16134.386 -16134.386 247.72029 247.72029 36232.006 36232.006 -1642.402 -1642.402 Loop time of 9.10492 on 1 procs for 1000 steps with 2000 atoms Performance: 9.489 ns/day, 2.529 hours/ns, 109.831 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8606 | 8.8606 | 8.8606 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024477 | 0.024477 | 0.024477 | 0.0 | 0.27 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16887 | 0.16887 | 0.16887 | 0.0 | 1.85 Other | | 0.05097 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223242 ave 223242 max 223242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223242 Ave neighs/atom = 111.621 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.865751072507, Press = -0.225813138512861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -16070.377 -16070.377 -16134.386 -16134.386 247.72029 247.72029 36232.006 36232.006 -1642.402 -1642.402 130000 -16068.388 -16068.388 -16133.053 -16133.053 250.25986 250.25986 36206.218 36206.218 -135.16697 -135.16697 Loop time of 8.26074 on 1 procs for 1000 steps with 2000 atoms Performance: 10.459 ns/day, 2.295 hours/ns, 121.055 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0376 | 8.0376 | 8.0376 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0641 | 0.0641 | 0.0641 | 0.0 | 0.78 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14795 | 0.14795 | 0.14795 | 0.0 | 1.79 Other | | 0.0111 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223140 ave 223140 max 223140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223140 Ave neighs/atom = 111.57 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.856153528469, Press = 0.00900481300442971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -16068.388 -16068.388 -16133.053 -16133.053 250.25986 250.25986 36206.218 36206.218 -135.16697 -135.16697 131000 -16069.667 -16069.667 -16134.241 -16134.241 249.90711 249.90711 36210.044 36210.044 -469.3811 -469.3811 Loop time of 6.1726 on 1 procs for 1000 steps with 2000 atoms Performance: 13.997 ns/day, 1.715 hours/ns, 162.006 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9604 | 5.9604 | 5.9604 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040469 | 0.040469 | 0.040469 | 0.0 | 0.66 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16094 | 0.16094 | 0.16094 | 0.0 | 2.61 Other | | 0.01074 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223130 ave 223130 max 223130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223130 Ave neighs/atom = 111.565 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.849387717052, Press = -0.246399085399208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -16069.667 -16069.667 -16134.241 -16134.241 249.90711 249.90711 36210.044 36210.044 -469.3811 -469.3811 132000 -16065.968 -16065.968 -16133.548 -16133.548 261.5393 261.5393 36188.988 36188.988 762.1598 762.1598 Loop time of 5.82588 on 1 procs for 1000 steps with 2000 atoms Performance: 14.830 ns/day, 1.618 hours/ns, 171.648 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6834 | 5.6834 | 5.6834 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023626 | 0.023626 | 0.023626 | 0.0 | 0.41 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10809 | 0.10809 | 0.10809 | 0.0 | 1.86 Other | | 0.01079 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223158 ave 223158 max 223158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223158 Ave neighs/atom = 111.579 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.855699876061, Press = -0.150039574232927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -16065.968 -16065.968 -16133.548 -16133.548 261.5393 261.5393 36188.988 36188.988 762.1598 762.1598 133000 -16070.481 -16070.481 -16133.578 -16133.578 244.19199 244.19199 36229.813 36229.813 -1557.0093 -1557.0093 Loop time of 7.66075 on 1 procs for 1000 steps with 2000 atoms Performance: 11.278 ns/day, 2.128 hours/ns, 130.535 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4362 | 7.4362 | 7.4362 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04417 | 0.04417 | 0.04417 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14941 | 0.14941 | 0.14941 | 0.0 | 1.95 Other | | 0.03091 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223156 ave 223156 max 223156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223156 Ave neighs/atom = 111.578 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.872084639786, Press = -0.178636994584479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -16070.481 -16070.481 -16133.578 -16133.578 244.19199 244.19199 36229.813 36229.813 -1557.0093 -1557.0093 134000 -16068.591 -16068.591 -16134.144 -16134.144 253.6972 253.6972 36196.136 36196.136 223.63234 223.63234 Loop time of 8.76859 on 1 procs for 1000 steps with 2000 atoms Performance: 9.853 ns/day, 2.436 hours/ns, 114.043 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5251 | 8.5251 | 8.5251 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063961 | 0.063961 | 0.063961 | 0.0 | 0.73 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16869 | 0.16869 | 0.16869 | 0.0 | 1.92 Other | | 0.01086 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223132 ave 223132 max 223132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223132 Ave neighs/atom = 111.566 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.875683244437, Press = 0.11103260470202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -16068.591 -16068.591 -16134.144 -16134.144 253.6972 253.6972 36196.136 36196.136 223.63234 223.63234 135000 -16069.315 -16069.315 -16133.685 -16133.685 249.11885 249.11885 36156.038 36156.038 2367.9308 2367.9308 Loop time of 6.8742 on 1 procs for 1000 steps with 2000 atoms Performance: 12.569 ns/day, 1.909 hours/ns, 145.472 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6311 | 6.6311 | 6.6311 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044172 | 0.044172 | 0.044172 | 0.0 | 0.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16782 | 0.16782 | 0.16782 | 0.0 | 2.44 Other | | 0.03107 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223180 ave 223180 max 223180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223180 Ave neighs/atom = 111.59 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.8744211694, Press = -0.0154894008012776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -16069.315 -16069.315 -16133.685 -16133.685 249.11885 249.11885 36156.038 36156.038 2367.9308 2367.9308 136000 -16071.256 -16071.256 -16135.371 -16135.371 248.13173 248.13173 36175.641 36175.641 1252.1378 1252.1378 Loop time of 7.40709 on 1 procs for 1000 steps with 2000 atoms Performance: 11.664 ns/day, 2.058 hours/ns, 135.006 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2626 | 7.2626 | 7.2626 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02422 | 0.02422 | 0.02422 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10922 | 0.10922 | 0.10922 | 0.0 | 1.47 Other | | 0.01103 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223204 ave 223204 max 223204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223204 Ave neighs/atom = 111.602 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.87400092607, Press = -0.352993059583652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -16071.256 -16071.256 -16135.371 -16135.371 248.13173 248.13173 36175.641 36175.641 1252.1378 1252.1378 137000 -16068.689 -16068.689 -16135.938 -16135.938 260.26249 260.26249 36212.368 36212.368 -625.00704 -625.00704 Loop time of 8.56355 on 1 procs for 1000 steps with 2000 atoms Performance: 10.089 ns/day, 2.379 hours/ns, 116.774 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2998 | 8.2998 | 8.2998 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023944 | 0.023944 | 0.023944 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2289 | 0.2289 | 0.2289 | 0.0 | 2.67 Other | | 0.01091 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223326 ave 223326 max 223326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223326 Ave neighs/atom = 111.663 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.881783813653, Press = -0.230225682269155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -16068.689 -16068.689 -16135.938 -16135.938 260.26249 260.26249 36212.368 36212.368 -625.00704 -625.00704 138000 -16067.011 -16067.011 -16133.241 -16133.241 256.3156 256.3156 36212.636 36212.636 -454.71766 -454.71766 Loop time of 8.19921 on 1 procs for 1000 steps with 2000 atoms Performance: 10.538 ns/day, 2.278 hours/ns, 121.963 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9657 | 7.9657 | 7.9657 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044112 | 0.044112 | 0.044112 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17848 | 0.17848 | 0.17848 | 0.0 | 2.18 Other | | 0.01094 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223172 ave 223172 max 223172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223172 Ave neighs/atom = 111.586 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.886741682937, Press = -0.0859274220467878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -16067.011 -16067.011 -16133.241 -16133.241 256.3156 256.3156 36212.636 36212.636 -454.71766 -454.71766 139000 -16071.54 -16071.54 -16135.933 -16135.933 249.2082 249.2082 36192.058 36192.058 284.30083 284.30083 Loop time of 8.10304 on 1 procs for 1000 steps with 2000 atoms Performance: 10.663 ns/day, 2.251 hours/ns, 123.410 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9187 | 7.9187 | 7.9187 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043835 | 0.043835 | 0.043835 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10955 | 0.10955 | 0.10955 | 0.0 | 1.35 Other | | 0.03095 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223150 ave 223150 max 223150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223150 Ave neighs/atom = 111.575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.886314742536, Press = -0.109817902036495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -16071.54 -16071.54 -16135.933 -16135.933 249.2082 249.2082 36192.058 36192.058 284.30083 284.30083 140000 -16067.724 -16067.724 -16133.938 -16133.938 256.25645 256.25645 36211.499 36211.499 -479.36474 -479.36474 Loop time of 5.55892 on 1 procs for 1000 steps with 2000 atoms Performance: 15.543 ns/day, 1.544 hours/ns, 179.891 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3964 | 5.3964 | 5.3964 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045279 | 0.045279 | 0.045279 | 0.0 | 0.81 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10591 | 0.10591 | 0.10591 | 0.0 | 1.91 Other | | 0.01134 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223238 ave 223238 max 223238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223238 Ave neighs/atom = 111.619 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.88227584465, Press = -0.102256440045264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -16067.724 -16067.724 -16133.938 -16133.938 256.25645 256.25645 36211.499 36211.499 -479.36474 -479.36474 141000 -16071.624 -16071.624 -16135.305 -16135.305 246.45181 246.45181 36190.126 36190.126 589.1865 589.1865 Loop time of 7.92174 on 1 procs for 1000 steps with 2000 atoms Performance: 10.907 ns/day, 2.200 hours/ns, 126.235 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6884 | 7.6884 | 7.6884 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043979 | 0.043979 | 0.043979 | 0.0 | 0.56 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17826 | 0.17826 | 0.17826 | 0.0 | 2.25 Other | | 0.01105 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223180 ave 223180 max 223180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223180 Ave neighs/atom = 111.59 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.870115740729, Press = -0.0197136409799378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -16071.624 -16071.624 -16135.305 -16135.305 246.45181 246.45181 36190.126 36190.126 589.1865 589.1865 142000 -16068.721 -16068.721 -16135.826 -16135.826 259.70452 259.70452 36161.115 36161.115 2053.4757 2053.4757 Loop time of 6.71776 on 1 procs for 1000 steps with 2000 atoms Performance: 12.861 ns/day, 1.866 hours/ns, 148.859 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.595 | 6.595 | 6.595 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023716 | 0.023716 | 0.023716 | 0.0 | 0.35 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Modify | 0.088186 | 0.088186 | 0.088186 | 0.0 | 1.31 Other | | 0.01076 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223250 ave 223250 max 223250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223250 Ave neighs/atom = 111.625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.875168671863, Press = -0.313150185510402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -16068.721 -16068.721 -16135.826 -16135.826 259.70452 259.70452 36161.115 36161.115 2053.4757 2053.4757 143000 -16069.856 -16069.856 -16133.238 -16133.238 245.29275 245.29275 36222.986 36222.986 -1107.8454 -1107.8454 Loop time of 6.9043 on 1 procs for 1000 steps with 2000 atoms Performance: 12.514 ns/day, 1.918 hours/ns, 144.837 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7016 | 6.7016 | 6.7016 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043917 | 0.043917 | 0.043917 | 0.0 | 0.64 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14786 | 0.14786 | 0.14786 | 0.0 | 2.14 Other | | 0.01094 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223354 ave 223354 max 223354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223354 Ave neighs/atom = 111.677 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.875557929889, Press = -0.46838232320302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -16069.856 -16069.856 -16133.238 -16133.238 245.29275 245.29275 36222.986 36222.986 -1107.8454 -1107.8454 144000 -16069.229 -16069.229 -16135.114 -16135.114 254.97908 254.97908 36218.173 36218.173 -891.12363 -891.12363 Loop time of 6.12626 on 1 procs for 1000 steps with 2000 atoms Performance: 14.103 ns/day, 1.702 hours/ns, 163.232 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0035 | 6.0035 | 6.0035 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023699 | 0.023699 | 0.023699 | 0.0 | 0.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.088211 | 0.088211 | 0.088211 | 0.0 | 1.44 Other | | 0.01086 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223126 ave 223126 max 223126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223126 Ave neighs/atom = 111.563 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.894598524217, Press = -0.0693085803497793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -16069.229 -16069.229 -16135.114 -16135.114 254.97908 254.97908 36218.173 36218.173 -891.12363 -891.12363 145000 -16067.686 -16067.686 -16134.276 -16134.276 257.7127 257.7127 36184.822 36184.822 997.02746 997.02746 Loop time of 5.78713 on 1 procs for 1000 steps with 2000 atoms Performance: 14.930 ns/day, 1.608 hours/ns, 172.797 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6241 | 5.6241 | 5.6241 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024095 | 0.024095 | 0.024095 | 0.0 | 0.42 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12788 | 0.12788 | 0.12788 | 0.0 | 2.21 Other | | 0.01102 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223260 ave 223260 max 223260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223260 Ave neighs/atom = 111.63 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.898577810213, Press = 0.0671604633672839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -16067.686 -16067.686 -16134.276 -16134.276 257.7127 257.7127 36184.822 36184.822 997.02746 997.02746 146000 -16073.287 -16073.287 -16137.438 -16137.438 248.27031 248.27031 36135.209 36135.209 3356.5586 3356.5586 Loop time of 6.6969 on 1 procs for 1000 steps with 2000 atoms Performance: 12.901 ns/day, 1.860 hours/ns, 149.323 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5678 | 6.5678 | 6.5678 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025671 | 0.025671 | 0.025671 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.09179 | 0.09179 | 0.09179 | 0.0 | 1.37 Other | | 0.0116 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223246 ave 223246 max 223246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223246 Ave neighs/atom = 111.623 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.892771233162, Press = -0.139763286405712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -16073.287 -16073.287 -16137.438 -16137.438 248.27031 248.27031 36135.209 36135.209 3356.5586 3356.5586 147000 -16068.473 -16068.473 -16134.079 -16134.079 253.90234 253.90234 36203.593 36203.593 -102.49529 -102.49529 Loop time of 7.50045 on 1 procs for 1000 steps with 2000 atoms Performance: 11.519 ns/day, 2.083 hours/ns, 133.325 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3157 | 7.3157 | 7.3157 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024361 | 0.024361 | 0.024361 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14904 | 0.14904 | 0.14904 | 0.0 | 1.99 Other | | 0.01128 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223362 ave 223362 max 223362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223362 Ave neighs/atom = 111.681 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.88132914534, Press = -0.5709706128439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -16068.473 -16068.473 -16134.079 -16134.079 253.90234 253.90234 36203.593 36203.593 -102.49529 -102.49529 148000 -16072.452 -16072.452 -16136.15 -16136.15 246.51862 246.51862 36219.867 36219.867 -1097.7873 -1097.7873 Loop time of 7.73484 on 1 procs for 1000 steps with 2000 atoms Performance: 11.170 ns/day, 2.149 hours/ns, 129.285 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5721 | 7.5721 | 7.5721 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023929 | 0.023929 | 0.023929 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10794 | 0.10794 | 0.10794 | 0.0 | 1.40 Other | | 0.03086 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223204 ave 223204 max 223204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223204 Ave neighs/atom = 111.602 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.869659205778, Press = -0.160037075345179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -16072.452 -16072.452 -16136.15 -16136.15 246.51862 246.51862 36219.867 36219.867 -1097.7873 -1097.7873 149000 -16069.603 -16069.603 -16135.509 -16135.509 255.065 255.065 36206.915 36206.915 -273.66448 -273.66448 Loop time of 7.03562 on 1 procs for 1000 steps with 2000 atoms Performance: 12.280 ns/day, 1.954 hours/ns, 142.134 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8823 | 6.8823 | 6.8823 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043887 | 0.043887 | 0.043887 | 0.0 | 0.62 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.098436 | 0.098436 | 0.098436 | 0.0 | 1.40 Other | | 0.01099 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223260 ave 223260 max 223260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223260 Ave neighs/atom = 111.63 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.87365624425, Press = 0.0188638237944037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -16069.603 -16069.603 -16135.509 -16135.509 255.065 255.065 36206.915 36206.915 -273.66448 -273.66448 150000 -16069.447 -16069.447 -16135.908 -16135.908 257.2102 257.2102 36169.24 36169.24 1679.2435 1679.2435 Loop time of 6.87888 on 1 procs for 1000 steps with 2000 atoms Performance: 12.560 ns/day, 1.911 hours/ns, 145.372 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7168 | 6.7168 | 6.7168 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043732 | 0.043732 | 0.043732 | 0.0 | 0.64 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10758 | 0.10758 | 0.10758 | 0.0 | 1.56 Other | | 0.0107 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223210 ave 223210 max 223210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223210 Ave neighs/atom = 111.605 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.877837620695, Press = -0.0436424392591326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -16069.447 -16069.447 -16135.908 -16135.908 257.2102 257.2102 36169.24 36169.24 1679.2435 1679.2435 151000 -16069.378 -16069.378 -16134.94 -16134.94 253.73246 253.73246 36190.241 36190.241 498.73219 498.73219 Loop time of 7.02057 on 1 procs for 1000 steps with 2000 atoms Performance: 12.307 ns/day, 1.950 hours/ns, 142.438 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8057 | 6.8057 | 6.8057 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025789 | 0.025789 | 0.025789 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17821 | 0.17821 | 0.17821 | 0.0 | 2.54 Other | | 0.01083 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223314 ave 223314 max 223314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223314 Ave neighs/atom = 111.657 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.882129394752, Press = -0.297022344456978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -16069.378 -16069.378 -16134.94 -16134.94 253.73246 253.73246 36190.241 36190.241 498.73219 498.73219 152000 -16065.696 -16065.696 -16133.888 -16133.888 263.90911 263.90911 36209.918 36209.918 -360.77594 -360.77594 Loop time of 7.78218 on 1 procs for 1000 steps with 2000 atoms Performance: 11.102 ns/day, 2.162 hours/ns, 128.499 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5987 | 7.5987 | 7.5987 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043914 | 0.043914 | 0.043914 | 0.0 | 0.56 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12831 | 0.12831 | 0.12831 | 0.0 | 1.65 Other | | 0.01125 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223218 ave 223218 max 223218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223218 Ave neighs/atom = 111.609 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.891694267414, Press = -0.221702389486827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -16065.696 -16065.696 -16133.888 -16133.888 263.90911 263.90911 36209.918 36209.918 -360.77594 -360.77594 153000 -16069.63 -16069.63 -16133.589 -16133.589 247.52736 247.52736 36217.492 36217.492 -789.43065 -789.43065 Loop time of 6.48222 on 1 procs for 1000 steps with 2000 atoms Performance: 13.329 ns/day, 1.801 hours/ns, 154.268 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3003 | 6.3003 | 6.3003 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023838 | 0.023838 | 0.023838 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14715 | 0.14715 | 0.14715 | 0.0 | 2.27 Other | | 0.01089 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223182 ave 223182 max 223182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223182 Ave neighs/atom = 111.591 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.88412792032, Press = -0.110867071167456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -16069.63 -16069.63 -16133.589 -16133.589 247.52736 247.52736 36217.492 36217.492 -789.43065 -789.43065 154000 -16070.179 -16070.179 -16134.939 -16134.939 250.62804 250.62804 36209.726 36209.726 -318.38561 -318.38561 Loop time of 7.18263 on 1 procs for 1000 steps with 2000 atoms Performance: 12.029 ns/day, 1.995 hours/ns, 139.225 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0407 | 7.0407 | 7.0407 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023752 | 0.023752 | 0.023752 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10737 | 0.10737 | 0.10737 | 0.0 | 1.49 Other | | 0.01075 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223138 ave 223138 max 223138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223138 Ave neighs/atom = 111.569 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.879446640063, Press = -0.23933292838427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -16070.179 -16070.179 -16134.939 -16134.939 250.62804 250.62804 36209.726 36209.726 -318.38561 -318.38561 155000 -16066.478 -16066.478 -16132.967 -16132.967 257.3224 257.3224 36198.68 36198.68 265.11703 265.11703 Loop time of 7.15382 on 1 procs for 1000 steps with 2000 atoms Performance: 12.077 ns/day, 1.987 hours/ns, 139.786 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8904 | 6.8904 | 6.8904 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064335 | 0.064335 | 0.064335 | 0.0 | 0.90 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.14809 | 0.14809 | 0.14809 | 0.0 | 2.07 Other | | 0.05097 | | | 0.71 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223204 ave 223204 max 223204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223204 Ave neighs/atom = 111.602 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.873784660938, Press = -0.0225739296460832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -16066.478 -16066.478 -16132.967 -16132.967 257.3224 257.3224 36198.68 36198.68 265.11703 265.11703 156000 -16072.212 -16072.212 -16134.969 -16134.969 242.87795 242.87795 36160.485 36160.485 2145.9246 2145.9246 Loop time of 6.31412 on 1 procs for 1000 steps with 2000 atoms Performance: 13.684 ns/day, 1.754 hours/ns, 158.375 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1718 | 6.1718 | 6.1718 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023606 | 0.023606 | 0.023606 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.10809 | 0.10809 | 0.10809 | 0.0 | 1.71 Other | | 0.01062 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223096 ave 223096 max 223096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223096 Ave neighs/atom = 111.548 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.872391109515, Press = -0.157713325064848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -16072.212 -16072.212 -16134.969 -16134.969 242.87795 242.87795 36160.485 36160.485 2145.9246 2145.9246 157000 -16068.743 -16068.743 -16131.81 -16131.81 244.07893 244.07893 36221.592 36221.592 -990.62675 -990.62675 Loop time of 6.51059 on 1 procs for 1000 steps with 2000 atoms Performance: 13.271 ns/day, 1.808 hours/ns, 153.596 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.308 | 6.308 | 6.308 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043449 | 0.043449 | 0.043449 | 0.0 | 0.67 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14865 | 0.14865 | 0.14865 | 0.0 | 2.28 Other | | 0.01044 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223298 ave 223298 max 223298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223298 Ave neighs/atom = 111.649 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.863240515606, Press = -0.366044239146114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -16068.743 -16068.743 -16131.81 -16131.81 244.07893 244.07893 36221.592 36221.592 -990.62675 -990.62675 158000 -16069.253 -16069.253 -16133.932 -16133.932 250.31467 250.31467 36245.444 36245.444 -2314.1929 -2314.1929 Loop time of 5.92369 on 1 procs for 1000 steps with 2000 atoms Performance: 14.586 ns/day, 1.645 hours/ns, 168.814 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7321 | 5.7321 | 5.7321 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023409 | 0.023409 | 0.023409 | 0.0 | 0.40 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15759 | 0.15759 | 0.15759 | 0.0 | 2.66 Other | | 0.01059 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223084 ave 223084 max 223084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223084 Ave neighs/atom = 111.542 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.872961403311, Press = -0.337979118433568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -16069.253 -16069.253 -16133.932 -16133.932 250.31467 250.31467 36245.444 36245.444 -2314.1929 -2314.1929 159000 -16069.025 -16069.025 -16134.22 -16134.22 252.30984 252.30984 36225.463 36225.463 -1298.1436 -1298.1436 Loop time of 5.65774 on 1 procs for 1000 steps with 2000 atoms Performance: 15.271 ns/day, 1.572 hours/ns, 176.749 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5158 | 5.5158 | 5.5158 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023449 | 0.023449 | 0.023449 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10782 | 0.10782 | 0.10782 | 0.0 | 1.91 Other | | 0.01068 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223192 ave 223192 max 223192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223192 Ave neighs/atom = 111.596 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.880736560628, Press = 0.0731610514876358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -16069.025 -16069.025 -16134.22 -16134.22 252.30984 252.30984 36225.463 36225.463 -1298.1436 -1298.1436 160000 -16069.856 -16069.856 -16134.23 -16134.23 249.13208 249.13208 36179.395 36179.395 1102.1698 1102.1698 Loop time of 5.73768 on 1 procs for 1000 steps with 2000 atoms Performance: 15.058 ns/day, 1.594 hours/ns, 174.286 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.616 | 5.616 | 5.616 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023606 | 0.023606 | 0.023606 | 0.0 | 0.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.087543 | 0.087543 | 0.087543 | 0.0 | 1.53 Other | | 0.01054 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223152 ave 223152 max 223152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223152 Ave neighs/atom = 111.576 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.881731161709, Press = -0.00484753276399249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -16069.856 -16069.856 -16134.23 -16134.23 249.13208 249.13208 36179.395 36179.395 1102.1698 1102.1698 161000 -16066.564 -16066.564 -16132.238 -16132.238 254.16295 254.16295 36194.224 36194.224 505.92084 505.92084 Loop time of 6.61716 on 1 procs for 1000 steps with 2000 atoms Performance: 13.057 ns/day, 1.838 hours/ns, 151.122 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4344 | 6.4344 | 6.4344 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02356 | 0.02356 | 0.02356 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12843 | 0.12843 | 0.12843 | 0.0 | 1.94 Other | | 0.03074 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223248 ave 223248 max 223248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223248 Ave neighs/atom = 111.624 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.894230215868, Press = -0.170530152437784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -16066.564 -16066.564 -16132.238 -16132.238 254.16295 254.16295 36194.224 36194.224 505.92084 505.92084 162000 -16069.355 -16069.355 -16135.109 -16135.109 254.4761 254.4761 36207.716 36207.716 -402.05966 -402.05966 Loop time of 6.53641 on 1 procs for 1000 steps with 2000 atoms Performance: 13.218 ns/day, 1.816 hours/ns, 152.989 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3688 | 6.3688 | 6.3688 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063601 | 0.063601 | 0.063601 | 0.0 | 0.97 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.093367 | 0.093367 | 0.093367 | 0.0 | 1.43 Other | | 0.01066 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223200 ave 223200 max 223200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223200 Ave neighs/atom = 111.6 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.899238359285, Press = -0.17128810094394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -16069.355 -16069.355 -16135.109 -16135.109 254.4761 254.4761 36207.716 36207.716 -402.05966 -402.05966 163000 -16068.382 -16068.382 -16132.55 -16132.55 248.33691 248.33691 36209.821 36209.821 -432.39895 -432.39895 Loop time of 6.67393 on 1 procs for 1000 steps with 2000 atoms Performance: 12.946 ns/day, 1.854 hours/ns, 149.837 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4714 | 6.4714 | 6.4714 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023507 | 0.023507 | 0.023507 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16827 | 0.16827 | 0.16827 | 0.0 | 2.52 Other | | 0.01072 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223178 ave 223178 max 223178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223178 Ave neighs/atom = 111.589 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.896599192675, Press = -0.13112529392332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -16068.382 -16068.382 -16132.55 -16132.55 248.33691 248.33691 36209.821 36209.821 -432.39895 -432.39895 164000 -16069.971 -16069.971 -16134.726 -16134.726 250.60549 250.60549 36202.115 36202.115 -70.638206 -70.638206 Loop time of 6.13532 on 1 procs for 1000 steps with 2000 atoms Performance: 14.082 ns/day, 1.704 hours/ns, 162.991 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9723 | 5.9723 | 5.9723 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02371 | 0.02371 | 0.02371 | 0.0 | 0.39 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12869 | 0.12869 | 0.12869 | 0.0 | 2.10 Other | | 0.01058 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223144 ave 223144 max 223144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223144 Ave neighs/atom = 111.572 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.888775761451, Press = -0.0509442231471038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -16069.971 -16069.971 -16134.726 -16134.726 250.60549 250.60549 36202.115 36202.115 -70.638206 -70.638206 165000 -16068.265 -16068.265 -16133.505 -16133.505 252.488 252.488 36171.008 36171.008 1648.9224 1648.9224 Loop time of 5.54272 on 1 procs for 1000 steps with 2000 atoms Performance: 15.588 ns/day, 1.540 hours/ns, 180.417 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4004 | 5.4004 | 5.4004 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023412 | 0.023412 | 0.023412 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10825 | 0.10825 | 0.10825 | 0.0 | 1.95 Other | | 0.01064 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223250 ave 223250 max 223250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223250 Ave neighs/atom = 111.625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.90448502759, Press = -0.0118519943475686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -16068.265 -16068.265 -16133.505 -16133.505 252.488 252.488 36171.008 36171.008 1648.9224 1648.9224 166000 -16069.043 -16069.043 -16134.441 -16134.441 253.09708 253.09708 36190.542 36190.542 614.31908 614.31908 Loop time of 5.44093 on 1 procs for 1000 steps with 2000 atoms Performance: 15.880 ns/day, 1.511 hours/ns, 183.792 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3194 | 5.3194 | 5.3194 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023281 | 0.023281 | 0.023281 | 0.0 | 0.43 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.087299 | 0.087299 | 0.087299 | 0.0 | 1.60 Other | | 0.0109 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223170 ave 223170 max 223170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223170 Ave neighs/atom = 111.585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.914333794075, Press = -0.378085890130815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -16069.043 -16069.043 -16134.441 -16134.441 253.09708 253.09708 36190.542 36190.542 614.31908 614.31908 167000 -16068.61 -16068.61 -16134.219 -16134.219 253.9151 253.9151 36247.651 36247.651 -2425.144 -2425.144 Loop time of 5.66742 on 1 procs for 1000 steps with 2000 atoms Performance: 15.245 ns/day, 1.574 hours/ns, 176.447 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4646 | 5.4646 | 5.4646 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023328 | 0.023328 | 0.023328 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16856 | 0.16856 | 0.16856 | 0.0 | 2.97 Other | | 0.01093 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223194 ave 223194 max 223194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223194 Ave neighs/atom = 111.597 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.917553342351, Press = -0.35543334053771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -16068.61 -16068.61 -16134.219 -16134.219 253.9151 253.9151 36247.651 36247.651 -2425.144 -2425.144 168000 -16069.63 -16069.63 -16133.6 -16133.6 247.57361 247.57361 36232.737 36232.737 -1618.9459 -1618.9459 Loop time of 5.56616 on 1 procs for 1000 steps with 2000 atoms Performance: 15.522 ns/day, 1.546 hours/ns, 179.657 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4238 | 5.4238 | 5.4238 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023674 | 0.023674 | 0.023674 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10801 | 0.10801 | 0.10801 | 0.0 | 1.94 Other | | 0.01063 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223076 ave 223076 max 223076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223076 Ave neighs/atom = 111.538 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.916057884126, Press = 0.139073299395601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -16069.63 -16069.63 -16133.6 -16133.6 247.57361 247.57361 36232.737 36232.737 -1618.9459 -1618.9459 169000 -16070.414 -16070.414 -16135.72 -16135.72 252.74041 252.74041 36178.546 36178.546 1158.7255 1158.7255 Loop time of 5.9536 on 1 procs for 1000 steps with 2000 atoms Performance: 14.512 ns/day, 1.654 hours/ns, 167.965 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7914 | 5.7914 | 5.7914 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023517 | 0.023517 | 0.023517 | 0.0 | 0.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12803 | 0.12803 | 0.12803 | 0.0 | 2.15 Other | | 0.01063 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223140 ave 223140 max 223140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223140 Ave neighs/atom = 111.57 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.910869492528, Press = -0.0103049109129304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -16070.414 -16070.414 -16135.72 -16135.72 252.74041 252.74041 36178.546 36178.546 1158.7255 1158.7255 170000 -16068.323 -16068.323 -16134.802 -16134.802 257.27955 257.27955 36183.225 36183.225 998.45943 998.45943 Loop time of 5.93774 on 1 procs for 1000 steps with 2000 atoms Performance: 14.551 ns/day, 1.649 hours/ns, 168.414 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7758 | 5.7758 | 5.7758 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023519 | 0.023519 | 0.023519 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10781 | 0.10781 | 0.10781 | 0.0 | 1.82 Other | | 0.03061 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223238 ave 223238 max 223238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223238 Ave neighs/atom = 111.619 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.895945986618, Press = -0.233258880397673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -16068.323 -16068.323 -16134.802 -16134.802 257.27955 257.27955 36183.225 36183.225 998.45943 998.45943 171000 -16070.147 -16070.147 -16134.385 -16134.385 248.60567 248.60567 36212.636 36212.636 -677.70421 -677.70421 Loop time of 5.98605 on 1 procs for 1000 steps with 2000 atoms Performance: 14.434 ns/day, 1.663 hours/ns, 167.055 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7824 | 5.7824 | 5.7824 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043864 | 0.043864 | 0.043864 | 0.0 | 0.73 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14909 | 0.14909 | 0.14909 | 0.0 | 2.49 Other | | 0.01067 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223198 ave 223198 max 223198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223198 Ave neighs/atom = 111.599 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.896169989171, Press = -0.330840755785661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -16070.147 -16070.147 -16134.385 -16134.385 248.60567 248.60567 36212.636 36212.636 -677.70421 -677.70421 172000 -16070.745 -16070.745 -16135.761 -16135.761 251.617 251.617 36227.357 36227.357 -1482.1275 -1482.1275 Loop time of 6.60948 on 1 procs for 1000 steps with 2000 atoms Performance: 13.072 ns/day, 1.836 hours/ns, 151.298 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4076 | 6.4076 | 6.4076 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083563 | 0.083563 | 0.083563 | 0.0 | 1.26 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10777 | 0.10777 | 0.10777 | 0.0 | 1.63 Other | | 0.01057 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223188 ave 223188 max 223188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223188 Ave neighs/atom = 111.594 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.893822990459, Press = -0.072827651226947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -16070.745 -16070.745 -16135.761 -16135.761 251.617 251.617 36227.357 36227.357 -1482.1275 -1482.1275 173000 -16066.949 -16066.949 -16132.664 -16132.664 254.32641 254.32641 36207.521 36207.521 -172.61798 -172.61798 Loop time of 5.80329 on 1 procs for 1000 steps with 2000 atoms Performance: 14.888 ns/day, 1.612 hours/ns, 172.316 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.661 | 5.661 | 5.661 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023425 | 0.023425 | 0.023425 | 0.0 | 0.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10804 | 0.10804 | 0.10804 | 0.0 | 1.86 Other | | 0.0108 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223158 ave 223158 max 223158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223158 Ave neighs/atom = 111.579 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.906541871059, Press = 0.0262617175893394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -16066.949 -16066.949 -16132.664 -16132.664 254.32641 254.32641 36207.521 36207.521 -172.61798 -172.61798 174000 -16070.157 -16070.157 -16134.915 -16134.915 250.62194 250.62194 36149.393 36149.393 2677.8983 2677.8983 Loop time of 6.03826 on 1 procs for 1000 steps with 2000 atoms Performance: 14.309 ns/day, 1.677 hours/ns, 165.611 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9164 | 5.9164 | 5.9164 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023379 | 0.023379 | 0.023379 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.087865 | 0.087865 | 0.087865 | 0.0 | 1.46 Other | | 0.0106 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223100 ave 223100 max 223100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223100 Ave neighs/atom = 111.55 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.914854246308, Press = -0.0886606032605287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -16070.157 -16070.157 -16134.915 -16134.915 250.62194 250.62194 36149.393 36149.393 2677.8983 2677.8983 175000 -16067.123 -16067.123 -16133.495 -16133.495 256.86892 256.86892 36174.792 36174.792 1473.1525 1473.1525 Loop time of 6.02395 on 1 procs for 1000 steps with 2000 atoms Performance: 14.343 ns/day, 1.673 hours/ns, 166.004 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8614 | 5.8614 | 5.8614 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023468 | 0.023468 | 0.023468 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12833 | 0.12833 | 0.12833 | 0.0 | 2.13 Other | | 0.0107 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223264 ave 223264 max 223264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223264 Ave neighs/atom = 111.632 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.924884585912, Press = -0.361545464286345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -16067.123 -16067.123 -16133.495 -16133.495 256.86892 256.86892 36174.792 36174.792 1473.1525 1473.1525 176000 -16069.441 -16069.441 -16134.082 -16134.082 250.16813 250.16813 36225.375 36225.375 -1339.9989 -1339.9989 Loop time of 5.52882 on 1 procs for 1000 steps with 2000 atoms Performance: 15.627 ns/day, 1.536 hours/ns, 180.870 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3874 | 5.3874 | 5.3874 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023415 | 0.023415 | 0.023415 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10743 | 0.10743 | 0.10743 | 0.0 | 1.94 Other | | 0.01059 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223202 ave 223202 max 223202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223202 Ave neighs/atom = 111.601 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.926599999733, Press = -0.228265631509298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -16069.441 -16069.441 -16134.082 -16134.082 250.16813 250.16813 36225.375 36225.375 -1339.9989 -1339.9989 177000 -16068.213 -16068.213 -16134.008 -16134.008 254.63299 254.63299 36205.899 36205.899 -341.77564 -341.77564 Loop time of 5.93308 on 1 procs for 1000 steps with 2000 atoms Performance: 14.562 ns/day, 1.648 hours/ns, 168.547 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7881 | 5.7881 | 5.7881 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023679 | 0.023679 | 0.023679 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.090339 | 0.090339 | 0.090339 | 0.0 | 1.52 Other | | 0.03095 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223184 ave 223184 max 223184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223184 Ave neighs/atom = 111.592 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.923093574576, Press = -0.12529792144211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -16068.213 -16068.213 -16134.008 -16134.008 254.63299 254.63299 36205.899 36205.899 -341.77564 -341.77564 178000 -16065.464 -16065.464 -16132.127 -16132.127 257.9951 257.9951 36206.811 36206.811 -48.691283 -48.691283 Loop time of 5.29359 on 1 procs for 1000 steps with 2000 atoms Performance: 16.322 ns/day, 1.470 hours/ns, 188.908 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.153 | 5.153 | 5.153 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023162 | 0.023162 | 0.023162 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10703 | 0.10703 | 0.10703 | 0.0 | 2.02 Other | | 0.01038 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223130 ave 223130 max 223130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223130 Ave neighs/atom = 111.565 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.926990504084, Press = 0.00196002401005876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -16065.464 -16065.464 -16132.127 -16132.127 257.9951 257.9951 36206.811 36206.811 -48.691283 -48.691283 179000 -16068.737 -16068.737 -16133.856 -16133.856 252.018 252.018 36178.67 36178.67 1336.6245 1336.6245 Loop time of 6.18119 on 1 procs for 1000 steps with 2000 atoms Performance: 13.978 ns/day, 1.717 hours/ns, 161.781 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0593 | 6.0593 | 6.0593 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023472 | 0.023472 | 0.023472 | 0.0 | 0.38 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.087898 | 0.087898 | 0.087898 | 0.0 | 1.42 Other | | 0.01053 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223138 ave 223138 max 223138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223138 Ave neighs/atom = 111.569 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.933451677598, Press = -0.0829447708792101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -16068.737 -16068.737 -16133.856 -16133.856 252.018 252.018 36178.67 36178.67 1336.6245 1336.6245 180000 -16069.344 -16069.344 -16135.053 -16135.053 254.298 254.298 36172.962 36172.962 1476.635 1476.635 Loop time of 6.28644 on 1 procs for 1000 steps with 2000 atoms Performance: 13.744 ns/day, 1.746 hours/ns, 159.073 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1439 | 6.1439 | 6.1439 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02346 | 0.02346 | 0.02346 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.088407 | 0.088407 | 0.088407 | 0.0 | 1.41 Other | | 0.03067 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223204 ave 223204 max 223204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223204 Ave neighs/atom = 111.602 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.934891032878, Press = -0.298648933958344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -16069.344 -16069.344 -16135.053 -16135.053 254.298 254.298 36172.962 36172.962 1476.635 1476.635 181000 -16070.152 -16070.152 -16134.792 -16134.792 250.16316 250.16316 36238.899 36238.899 -2040.5087 -2040.5087 Loop time of 5.97518 on 1 procs for 1000 steps with 2000 atoms Performance: 14.460 ns/day, 1.660 hours/ns, 167.359 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8527 | 5.8527 | 5.8527 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02372 | 0.02372 | 0.02372 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.088019 | 0.088019 | 0.088019 | 0.0 | 1.47 Other | | 0.01074 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223342 ave 223342 max 223342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223342 Ave neighs/atom = 111.671 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.941752758487, Press = -0.379733388961543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -16070.152 -16070.152 -16134.792 -16134.792 250.16316 250.16316 36238.899 36238.899 -2040.5087 -2040.5087 182000 -16067.814 -16067.814 -16133.392 -16133.392 253.79227 253.79227 36236.671 36236.671 -1877.0614 -1877.0614 Loop time of 6.28362 on 1 procs for 1000 steps with 2000 atoms Performance: 13.750 ns/day, 1.745 hours/ns, 159.144 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1013 | 6.1013 | 6.1013 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023372 | 0.023372 | 0.023372 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12828 | 0.12828 | 0.12828 | 0.0 | 2.04 Other | | 0.03061 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223234 ave 223234 max 223234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223234 Ave neighs/atom = 111.617 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.947785743543, Press = 0.0455275685620677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -16067.814 -16067.814 -16133.392 -16133.392 253.79227 253.79227 36236.671 36236.671 -1877.0614 -1877.0614 183000 -16072.779 -16072.779 -16137.794 -16137.794 251.61311 251.61311 36180.003 36180.003 891.3314 891.3314 Loop time of 5.68102 on 1 procs for 1000 steps with 2000 atoms Performance: 15.209 ns/day, 1.578 hours/ns, 176.025 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4294 | 5.4294 | 5.4294 | 0.0 | 95.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043141 | 0.043141 | 0.043141 | 0.0 | 0.76 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15773 | 0.15773 | 0.15773 | 0.0 | 2.78 Other | | 0.05074 | | | 0.89 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223098 ave 223098 max 223098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223098 Ave neighs/atom = 111.549 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.941224755519, Press = -0.0411604009658909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -16072.779 -16072.779 -16137.794 -16137.794 251.61311 251.61311 36180.003 36180.003 891.3314 891.3314 184000 -16067.804 -16067.804 -16133.536 -16133.536 254.39177 254.39177 36181.587 36181.587 1045.9006 1045.9006 Loop time of 5.43806 on 1 procs for 1000 steps with 2000 atoms Performance: 15.888 ns/day, 1.511 hours/ns, 183.889 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2954 | 5.2954 | 5.2954 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043454 | 0.043454 | 0.043454 | 0.0 | 0.80 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.088547 | 0.088547 | 0.088547 | 0.0 | 1.63 Other | | 0.0106 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223282 ave 223282 max 223282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223282 Ave neighs/atom = 111.641 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.932289722699, Press = -0.170079109154028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -16067.804 -16067.804 -16133.536 -16133.536 254.39177 254.39177 36181.587 36181.587 1045.9006 1045.9006 185000 -16070.369 -16070.369 -16133.887 -16133.887 245.819 245.819 36210.817 36210.817 -503.10153 -503.10153 Loop time of 6.37488 on 1 procs for 1000 steps with 2000 atoms Performance: 13.553 ns/day, 1.771 hours/ns, 156.866 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2321 | 6.2321 | 6.2321 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023511 | 0.023511 | 0.023511 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10857 | 0.10857 | 0.10857 | 0.0 | 1.70 Other | | 0.01064 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223208 ave 223208 max 223208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223208 Ave neighs/atom = 111.604 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.929160692999, Press = -0.290645237258188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -16070.369 -16070.369 -16133.887 -16133.887 245.819 245.819 36210.817 36210.817 -503.10153 -503.10153 186000 -16067.084 -16067.084 -16132.879 -16132.879 254.6338 254.6338 36246.148 36246.148 -2282.3334 -2282.3334 Loop time of 5.68096 on 1 procs for 1000 steps with 2000 atoms Performance: 15.209 ns/day, 1.578 hours/ns, 176.026 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5092 | 5.5092 | 5.5092 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043227 | 0.043227 | 0.043227 | 0.0 | 0.76 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1079 | 0.1079 | 0.1079 | 0.0 | 1.90 Other | | 0.02065 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223130 ave 223130 max 223130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223130 Ave neighs/atom = 111.565 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.923299695827, Press = -0.147764815145607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -16067.084 -16067.084 -16132.879 -16132.879 254.6338 254.6338 36246.148 36246.148 -2282.3334 -2282.3334 187000 -16067.614 -16067.614 -16134.103 -16134.103 257.31989 257.31989 36177.996 36177.996 1287.5167 1287.5167 Loop time of 6.10438 on 1 procs for 1000 steps with 2000 atoms Performance: 14.154 ns/day, 1.696 hours/ns, 163.817 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9825 | 5.9825 | 5.9825 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023448 | 0.023448 | 0.023448 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087739 | 0.087739 | 0.087739 | 0.0 | 1.44 Other | | 0.01066 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223054 ave 223054 max 223054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223054 Ave neighs/atom = 111.527 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.934596084882, Press = 0.189437272680736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -16067.614 -16067.614 -16134.103 -16134.103 257.31989 257.31989 36177.996 36177.996 1287.5167 1287.5167 188000 -16069.888 -16069.888 -16134.448 -16134.448 249.8533 249.8533 36162.171 36162.171 2133.5768 2133.5768 Loop time of 6.96175 on 1 procs for 1000 steps with 2000 atoms Performance: 12.411 ns/day, 1.934 hours/ns, 143.642 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8179 | 6.8179 | 6.8179 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0234 | 0.0234 | 0.0234 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10973 | 0.10973 | 0.10973 | 0.0 | 1.58 Other | | 0.0107 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223240 ave 223240 max 223240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223240 Ave neighs/atom = 111.62 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.93544345572, Press = -0.164668627277674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -16069.888 -16069.888 -16134.448 -16134.448 249.8533 249.8533 36162.171 36162.171 2133.5768 2133.5768 189000 -16067.589 -16067.589 -16135.142 -16135.142 261.43666 261.43666 36179.71 36179.71 1194.4457 1194.4457 Loop time of 5.49521 on 1 procs for 1000 steps with 2000 atoms Performance: 15.723 ns/day, 1.526 hours/ns, 181.977 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3332 | 5.3332 | 5.3332 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043187 | 0.043187 | 0.043187 | 0.0 | 0.79 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10814 | 0.10814 | 0.10814 | 0.0 | 1.97 Other | | 0.01069 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223230 ave 223230 max 223230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223230 Ave neighs/atom = 111.615 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.941205796092, Press = -0.212659912623524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -16067.589 -16067.589 -16135.142 -16135.142 261.43666 261.43666 36179.71 36179.71 1194.4457 1194.4457 190000 -16069.175 -16069.175 -16133.801 -16133.801 250.11046 250.11046 36230.691 36230.691 -1534.0992 -1534.0992 Loop time of 5.75109 on 1 procs for 1000 steps with 2000 atoms Performance: 15.023 ns/day, 1.598 hours/ns, 173.880 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6094 | 5.6094 | 5.6094 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023114 | 0.023114 | 0.023114 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10796 | 0.10796 | 0.10796 | 0.0 | 1.88 Other | | 0.01062 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223280 ave 223280 max 223280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223280 Ave neighs/atom = 111.64 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.93739505639, Press = -0.211329320419213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -16069.175 -16069.175 -16133.801 -16133.801 250.11046 250.11046 36230.691 36230.691 -1534.0992 -1534.0992 191000 -16068.076 -16068.076 -16134.537 -16134.537 257.21195 257.21195 36211.707 36211.707 -534.39646 -534.39646 Loop time of 5.10999 on 1 procs for 1000 steps with 2000 atoms Performance: 16.908 ns/day, 1.419 hours/ns, 195.695 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9874 | 4.9874 | 4.9874 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023334 | 0.023334 | 0.023334 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.088691 | 0.088691 | 0.088691 | 0.0 | 1.74 Other | | 0.01049 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223212 ave 223212 max 223212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223212 Ave neighs/atom = 111.606 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.944742873777, Press = 0.0833285706405341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -16068.076 -16068.076 -16134.537 -16134.537 257.21195 257.21195 36211.707 36211.707 -534.39646 -534.39646 192000 -16068.166 -16068.166 -16135.608 -16135.608 261.00731 261.00731 36174.048 36174.048 1408.8446 1408.8446 Loop time of 7.31278 on 1 procs for 1000 steps with 2000 atoms Performance: 11.815 ns/day, 2.031 hours/ns, 136.747 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0876 | 7.0876 | 7.0876 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043932 | 0.043932 | 0.043932 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17018 | 0.17018 | 0.17018 | 0.0 | 2.33 Other | | 0.01104 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223150 ave 223150 max 223150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223150 Ave neighs/atom = 111.575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.949891963355, Press = -0.116789602037261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -16068.166 -16068.166 -16135.608 -16135.608 261.00731 261.00731 36174.048 36174.048 1408.8446 1408.8446 193000 -16066.42 -16066.42 -16133.183 -16133.183 258.38092 258.38092 36192.449 36192.449 659.24644 659.24644 Loop time of 8.29333 on 1 procs for 1000 steps with 2000 atoms Performance: 10.418 ns/day, 2.304 hours/ns, 120.579 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0491 | 8.0491 | 8.0491 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084569 | 0.084569 | 0.084569 | 0.0 | 1.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14849 | 0.14849 | 0.14849 | 0.0 | 1.79 Other | | 0.01116 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223246 ave 223246 max 223246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223246 Ave neighs/atom = 111.623 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 36201.6294298058 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0