# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.855324625968933*${_u_distance} variable latticeconst_converted equal 2.855324625968933*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85532462596893 Lattice spacing in x,y,z = 2.85532 2.85532 2.85532 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000300169 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005 pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23279.1153807964 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1153807964/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1153807964/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1153807964/(1*1*${_u_distance}) variable V0_metal equal 23279.1153807964/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23279.1153807964*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23279.1153807964 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8179.4585 -8179.4585 -8244.8702 -8244.8702 253.15 253.15 23279.115 23279.115 3001.2774 3001.2774 1000 -8110.6183 -8110.6183 -8170.9242 -8170.9242 233.39006 233.39006 23361.167 23361.167 -1161.209 -1161.209 Loop time of 26.8402 on 1 procs for 1000 steps with 2000 atoms Performance: 3.219 ns/day, 7.456 hours/ns, 37.258 timesteps/s 23.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.272 | 26.272 | 26.272 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25679 | 0.25679 | 0.25679 | 0.0 | 0.96 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.29801 | 0.29801 | 0.29801 | 0.0 | 1.11 Other | | 0.01345 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8110.6183 -8110.6183 -8170.9242 -8170.9242 233.39006 233.39006 23361.167 23361.167 -1161.209 -1161.209 2000 -8110.1556 -8110.1556 -8178.893 -8178.893 266.021 266.021 23315.253 23315.253 1481.6161 1481.6161 Loop time of 27.9902 on 1 procs for 1000 steps with 2000 atoms Performance: 3.087 ns/day, 7.775 hours/ns, 35.727 timesteps/s 23.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.425 | 27.425 | 27.425 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15284 | 0.15284 | 0.15284 | 0.0 | 0.55 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.36856 | 0.36856 | 0.36856 | 0.0 | 1.32 Other | | 0.04394 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333752 ave 333752 max 333752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333752 Ave neighs/atom = 166.876 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8110.1556 -8110.1556 -8178.893 -8178.893 266.021 266.021 23315.253 23315.253 1481.6161 1481.6161 3000 -8111.2536 -8111.2536 -8173.7556 -8173.7556 241.88937 241.88937 23390.585 23390.585 -3051.1293 -3051.1293 Loop time of 25.8272 on 1 procs for 1000 steps with 2000 atoms Performance: 3.345 ns/day, 7.174 hours/ns, 38.719 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.321 | 25.321 | 25.321 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21587 | 0.21587 | 0.21587 | 0.0 | 0.84 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.2566 | 0.2566 | 0.2566 | 0.0 | 0.99 Other | | 0.03341 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334794 ave 334794 max 334794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334794 Ave neighs/atom = 167.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8111.2536 -8111.2536 -8173.7556 -8173.7556 241.88937 241.88937 23390.585 23390.585 -3051.1293 -3051.1293 4000 -8109.5666 -8109.5666 -8176.333 -8176.333 258.39291 258.39291 23357.412 23357.412 -1087.3093 -1087.3093 Loop time of 25.1682 on 1 procs for 1000 steps with 2000 atoms Performance: 3.433 ns/day, 6.991 hours/ns, 39.733 timesteps/s 25.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.699 | 24.699 | 24.699 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18659 | 0.18659 | 0.18659 | 0.0 | 0.74 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.26864 | 0.26864 | 0.26864 | 0.0 | 1.07 Other | | 0.01419 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334288 ave 334288 max 334288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334288 Ave neighs/atom = 167.144 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8109.5666 -8109.5666 -8176.333 -8176.333 258.39291 258.39291 23357.412 23357.412 -1087.3093 -1087.3093 5000 -8112.0711 -8112.0711 -8176.7815 -8176.7815 250.43585 250.43585 23327.155 23327.155 1179.8693 1179.8693 Loop time of 24.1533 on 1 procs for 1000 steps with 2000 atoms Performance: 3.577 ns/day, 6.709 hours/ns, 41.402 timesteps/s 27.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.4 | 23.4 | 23.4 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20673 | 0.20673 | 0.20673 | 0.0 | 0.86 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47251 | 0.47251 | 0.47251 | 0.0 | 1.96 Other | | 0.07395 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334516 ave 334516 max 334516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334516 Ave neighs/atom = 167.258 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.450087743937, Press = 169.088502917701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8112.0711 -8112.0711 -8176.7815 -8176.7815 250.43585 250.43585 23327.155 23327.155 1179.8693 1179.8693 6000 -8109.3933 -8109.3933 -8175.8547 -8175.8547 257.21259 257.21259 23358.097 23358.097 -975.39297 -975.39297 Loop time of 22.6871 on 1 procs for 1000 steps with 2000 atoms Performance: 3.808 ns/day, 6.302 hours/ns, 44.078 timesteps/s 29.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.312 | 22.312 | 22.312 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10777 | 0.10777 | 0.10777 | 0.0 | 0.48 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.25334 | 0.25334 | 0.25334 | 0.0 | 1.12 Other | | 0.01363 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334756 ave 334756 max 334756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334756 Ave neighs/atom = 167.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.423429195822, Press = 1.12648176812933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8109.3933 -8109.3933 -8175.8547 -8175.8547 257.21259 257.21259 23358.097 23358.097 -975.39297 -975.39297 7000 -8111.307 -8111.307 -8176.5917 -8176.5917 252.65875 252.65875 23341.103 23341.103 561.00946 561.00946 Loop time of 22.5453 on 1 procs for 1000 steps with 2000 atoms Performance: 3.832 ns/day, 6.263 hours/ns, 44.355 timesteps/s 29.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.184 | 22.184 | 22.184 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056136 | 0.056136 | 0.056136 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24197 | 0.24197 | 0.24197 | 0.0 | 1.07 Other | | 0.06356 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334354 ave 334354 max 334354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334354 Ave neighs/atom = 167.177 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.516598947271, Press = -22.6660791526566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8111.307 -8111.307 -8176.5917 -8176.5917 252.65875 252.65875 23341.103 23341.103 561.00946 561.00946 8000 -8111.016 -8111.016 -8175.1216 -8175.1216 248.095 248.095 23304.409 23304.409 2634.9786 2634.9786 Loop time of 21.9012 on 1 procs for 1000 steps with 2000 atoms Performance: 3.945 ns/day, 6.084 hours/ns, 45.660 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.39 | 21.39 | 21.39 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075743 | 0.075743 | 0.075743 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35187 | 0.35187 | 0.35187 | 0.0 | 1.61 Other | | 0.08349 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334798 ave 334798 max 334798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334798 Ave neighs/atom = 167.399 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.910707883732, Press = 11.7109577393105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8111.016 -8111.016 -8175.1216 -8175.1216 248.095 248.095 23304.409 23304.409 2634.9786 2634.9786 9000 -8107.8236 -8107.8236 -8173.6107 -8173.6107 254.60268 254.60268 23389.608 23389.608 -2740.6909 -2740.6909 Loop time of 20.2492 on 1 procs for 1000 steps with 2000 atoms Performance: 4.267 ns/day, 5.625 hours/ns, 49.385 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.877 | 19.877 | 19.877 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099393 | 0.099393 | 0.099393 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2196 | 0.2196 | 0.2196 | 0.0 | 1.08 Other | | 0.05332 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334632 ave 334632 max 334632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334632 Ave neighs/atom = 167.316 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.290255702847, Press = -2.04493169977576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8107.8236 -8107.8236 -8173.6107 -8173.6107 254.60268 254.60268 23389.608 23389.608 -2740.6909 -2740.6909 10000 -8111.863 -8111.863 -8176.8553 -8176.8553 251.52678 251.52678 23351.939 23351.939 -737.24878 -737.24878 Loop time of 20.4522 on 1 procs for 1000 steps with 2000 atoms Performance: 4.224 ns/day, 5.681 hours/ns, 48.894 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.949 | 19.949 | 19.949 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14685 | 0.14685 | 0.14685 | 0.0 | 0.72 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.32244 | 0.32244 | 0.32244 | 0.0 | 1.58 Other | | 0.03364 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334290 ave 334290 max 334290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334290 Ave neighs/atom = 167.145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.413778042179, Press = -11.0811443395128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8111.863 -8111.863 -8176.8553 -8176.8553 251.52678 251.52678 23351.939 23351.939 -737.24878 -737.24878 11000 -8112.2421 -8112.2421 -8175.9185 -8175.9185 246.43441 246.43441 23310.684 23310.684 2055.9409 2055.9409 Loop time of 22.7317 on 1 procs for 1000 steps with 2000 atoms Performance: 3.801 ns/day, 6.314 hours/ns, 43.991 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.317 | 22.317 | 22.317 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083254 | 0.083254 | 0.083254 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26582 | 0.26582 | 0.26582 | 0.0 | 1.17 Other | | 0.06525 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334620 ave 334620 max 334620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334620 Ave neighs/atom = 167.31 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.189354244038, Press = 4.05278318613093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8112.2421 -8112.2421 -8175.9185 -8175.9185 246.43441 246.43441 23310.684 23310.684 2055.9409 2055.9409 12000 -8110.6083 -8110.6083 -8174.6215 -8174.6215 247.73783 247.73783 23374.511 23374.511 -2359.639 -2359.639 Loop time of 20.8656 on 1 procs for 1000 steps with 2000 atoms Performance: 4.141 ns/day, 5.796 hours/ns, 47.926 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.604 | 20.604 | 20.604 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097 | 0.097 | 0.097 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1512 | 0.1512 | 0.1512 | 0.0 | 0.72 Other | | 0.01345 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334764 ave 334764 max 334764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334764 Ave neighs/atom = 167.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.337526826511, Press = 0.426989891968592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8110.6083 -8110.6083 -8174.6215 -8174.6215 247.73783 247.73783 23374.511 23374.511 -2359.639 -2359.639 13000 -8108.9663 -8108.9663 -8176.7022 -8176.7022 262.14503 262.14503 23343.425 23343.425 75.494396 75.494396 Loop time of 20.0555 on 1 procs for 1000 steps with 2000 atoms Performance: 4.308 ns/day, 5.571 hours/ns, 49.862 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.615 | 19.615 | 19.615 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16621 | 0.16621 | 0.16621 | 0.0 | 0.83 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24052 | 0.24052 | 0.24052 | 0.0 | 1.20 Other | | 0.03366 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334390 ave 334390 max 334390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334390 Ave neighs/atom = 167.195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.415877717143, Press = -3.78681149723347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8108.9663 -8108.9663 -8176.7022 -8176.7022 262.14503 262.14503 23343.425 23343.425 75.494396 75.494396 14000 -8112.1743 -8112.1743 -8178.2877 -8178.2877 255.86558 255.86558 23338.947 23338.947 1.7557029 1.7557029 Loop time of 19.6211 on 1 procs for 1000 steps with 2000 atoms Performance: 4.403 ns/day, 5.450 hours/ns, 50.966 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.218 | 19.218 | 19.218 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10639 | 0.10639 | 0.10639 | 0.0 | 0.54 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25347 | 0.25347 | 0.25347 | 0.0 | 1.29 Other | | 0.04337 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334654 ave 334654 max 334654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334654 Ave neighs/atom = 167.327 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.581406193184, Press = 2.28883177219283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8112.1743 -8112.1743 -8178.2877 -8178.2877 255.86558 255.86558 23338.947 23338.947 1.7557029 1.7557029 15000 -8108.2909 -8108.2909 -8174.3474 -8174.3474 255.64537 255.64537 23378.648 23378.648 -1828.3958 -1828.3958 Loop time of 20.8669 on 1 procs for 1000 steps with 2000 atoms Performance: 4.141 ns/day, 5.796 hours/ns, 47.923 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.56 | 20.56 | 20.56 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12537 | 0.12537 | 0.12537 | 0.0 | 0.60 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16774 | 0.16774 | 0.16774 | 0.0 | 0.80 Other | | 0.01366 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334746 ave 334746 max 334746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334746 Ave neighs/atom = 167.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.620077504616, Press = -3.53770492173731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8108.2909 -8108.2909 -8174.3474 -8174.3474 255.64537 255.64537 23378.648 23378.648 -1828.3958 -1828.3958 16000 -8110.9743 -8110.9743 -8176.4492 -8176.4492 253.39463 253.39463 23323.82 23323.82 1368.7319 1368.7319 Loop time of 20.7635 on 1 procs for 1000 steps with 2000 atoms Performance: 4.161 ns/day, 5.768 hours/ns, 48.161 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.193 | 20.193 | 20.193 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15705 | 0.15705 | 0.15705 | 0.0 | 0.76 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.38 | 0.38 | 0.38 | 0.0 | 1.83 Other | | 0.03308 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334402 ave 334402 max 334402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334402 Ave neighs/atom = 167.201 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.674556150961, Press = 0.0169167284386905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8110.9743 -8110.9743 -8176.4492 -8176.4492 253.39463 253.39463 23323.82 23323.82 1368.7319 1368.7319 17000 -8111.751 -8111.751 -8176.3613 -8176.3613 250.04853 250.04853 23368.845 23368.845 -1656.0517 -1656.0517 Loop time of 19.9751 on 1 procs for 1000 steps with 2000 atoms Performance: 4.325 ns/day, 5.549 hours/ns, 50.062 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.574 | 19.574 | 19.574 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12588 | 0.12588 | 0.12588 | 0.0 | 0.63 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26112 | 0.26112 | 0.26112 | 0.0 | 1.31 Other | | 0.01376 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334850 ave 334850 max 334850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334850 Ave neighs/atom = 167.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.761771157665, Press = -3.36728018994546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8111.751 -8111.751 -8176.3613 -8176.3613 250.04853 250.04853 23368.845 23368.845 -1656.0517 -1656.0517 18000 -8109.2871 -8109.2871 -8175.9487 -8175.9487 257.98712 257.98712 23288.784 23288.784 3827.1467 3827.1467 Loop time of 19.9487 on 1 procs for 1000 steps with 2000 atoms Performance: 4.331 ns/day, 5.541 hours/ns, 50.129 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.63 | 19.63 | 19.63 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055224 | 0.055224 | 0.055224 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2306 | 0.2306 | 0.2306 | 0.0 | 1.16 Other | | 0.03321 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334606 ave 334606 max 334606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334606 Ave neighs/atom = 167.303 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.587154705231, Press = 1.05907840370094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8109.2871 -8109.2871 -8175.9487 -8175.9487 257.98712 257.98712 23288.784 23288.784 3827.1467 3827.1467 19000 -8111.0779 -8111.0779 -8176.6502 -8176.6502 253.7715 253.7715 23371.409 23371.409 -1895.4246 -1895.4246 Loop time of 19.3847 on 1 procs for 1000 steps with 2000 atoms Performance: 4.457 ns/day, 5.385 hours/ns, 51.587 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.92 | 18.92 | 18.92 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1764 | 0.1764 | 0.1764 | 0.0 | 0.91 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23484 | 0.23484 | 0.23484 | 0.0 | 1.21 Other | | 0.05326 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334842 ave 334842 max 334842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334842 Ave neighs/atom = 167.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.53284576985, Press = 2.3032371509969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8111.0779 -8111.0779 -8176.6502 -8176.6502 253.7715 253.7715 23371.409 23371.409 -1895.4246 -1895.4246 20000 -8112.5172 -8112.5172 -8178.286 -8178.286 254.53222 254.53222 23342.55 23342.55 -155.21365 -155.21365 Loop time of 19.2468 on 1 procs for 1000 steps with 2000 atoms Performance: 4.489 ns/day, 5.346 hours/ns, 51.957 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.867 | 18.867 | 18.867 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13644 | 0.13644 | 0.13644 | 0.0 | 0.71 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23026 | 0.23026 | 0.23026 | 0.0 | 1.20 Other | | 0.01316 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334550 ave 334550 max 334550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334550 Ave neighs/atom = 167.275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.39114740434, Press = -4.20700247233073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8112.5172 -8112.5172 -8178.286 -8178.286 254.53222 254.53222 23342.55 23342.55 -155.21365 -155.21365 21000 -8111.238 -8111.238 -8176.4763 -8176.4763 252.47925 252.47925 23326.606 23326.606 897.07867 897.07867 Loop time of 19.4111 on 1 procs for 1000 steps with 2000 atoms Performance: 4.451 ns/day, 5.392 hours/ns, 51.517 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.981 | 18.981 | 18.981 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095493 | 0.095493 | 0.095493 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32167 | 0.32167 | 0.32167 | 0.0 | 1.66 Other | | 0.01306 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334712 ave 334712 max 334712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334712 Ave neighs/atom = 167.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.328523869009, Press = 0.487595659511893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8111.238 -8111.238 -8176.4763 -8176.4763 252.47925 252.47925 23326.606 23326.606 897.07867 897.07867 22000 -8106.9433 -8106.9433 -8174.7002 -8174.7002 262.22639 262.22639 23363.322 23363.322 -1084.5206 -1084.5206 Loop time of 19.7238 on 1 procs for 1000 steps with 2000 atoms Performance: 4.380 ns/day, 5.479 hours/ns, 50.700 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.36 | 19.36 | 19.36 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12922 | 0.12922 | 0.12922 | 0.0 | 0.66 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2216 | 0.2216 | 0.2216 | 0.0 | 1.12 Other | | 0.01311 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334652 ave 334652 max 334652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334652 Ave neighs/atom = 167.326 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.384484248623, Press = 0.433381116463678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8106.9433 -8106.9433 -8174.7002 -8174.7002 262.22639 262.22639 23363.322 23363.322 -1084.5206 -1084.5206 23000 -8111.1166 -8111.1166 -8176.8067 -8176.8067 254.22716 254.22716 23336.393 23336.393 706.20974 706.20974 Loop time of 21.7451 on 1 procs for 1000 steps with 2000 atoms Performance: 3.973 ns/day, 6.040 hours/ns, 45.987 timesteps/s 29.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.261 | 21.261 | 21.261 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10752 | 0.10752 | 0.10752 | 0.0 | 0.49 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.33313 | 0.33313 | 0.33313 | 0.0 | 1.53 Other | | 0.04363 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334484 ave 334484 max 334484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334484 Ave neighs/atom = 167.242 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.457716915804, Press = -4.19310455884057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8111.1166 -8111.1166 -8176.8067 -8176.8067 254.22716 254.22716 23336.393 23336.393 706.20974 706.20974 24000 -8109.6205 -8109.6205 -8175.5133 -8175.5133 255.01205 255.01205 23307.694 23307.694 2820.4998 2820.4998 Loop time of 21.0412 on 1 procs for 1000 steps with 2000 atoms Performance: 4.106 ns/day, 5.845 hours/ns, 47.526 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.579 | 20.579 | 20.579 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13658 | 0.13658 | 0.13658 | 0.0 | 0.65 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.31218 | 0.31218 | 0.31218 | 0.0 | 1.48 Other | | 0.0135 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334836 ave 334836 max 334836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334836 Ave neighs/atom = 167.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.460635301378, Press = 3.41617058377575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8109.6205 -8109.6205 -8175.5133 -8175.5133 255.01205 255.01205 23307.694 23307.694 2820.4998 2820.4998 25000 -8111.4915 -8111.4915 -8176.0081 -8176.0081 249.68588 249.68588 23373.342 23373.342 -2111.303 -2111.303 Loop time of 21.0328 on 1 procs for 1000 steps with 2000 atoms Performance: 4.108 ns/day, 5.842 hours/ns, 47.545 timesteps/s 30.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.593 | 20.593 | 20.593 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086214 | 0.086214 | 0.086214 | 0.0 | 0.41 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.31003 | 0.31003 | 0.31003 | 0.0 | 1.47 Other | | 0.04396 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334774 ave 334774 max 334774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334774 Ave neighs/atom = 167.387 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.316928224211, Press = -0.334154579587757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8111.4915 -8111.4915 -8176.0081 -8176.0081 249.68588 249.68588 23373.342 23373.342 -2111.303 -2111.303 26000 -8108.699 -8108.699 -8176.2191 -8176.2191 261.30987 261.30987 23347.74 23347.74 -356.62631 -356.62631 Loop time of 21.3898 on 1 procs for 1000 steps with 2000 atoms Performance: 4.039 ns/day, 5.942 hours/ns, 46.751 timesteps/s 30.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.777 | 20.777 | 20.777 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2062 | 0.2062 | 0.2062 | 0.0 | 0.96 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.39303 | 0.39303 | 0.39303 | 0.0 | 1.84 Other | | 0.01354 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334488 ave 334488 max 334488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334488 Ave neighs/atom = 167.244 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.354703027768, Press = -2.60414399186215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8108.699 -8108.699 -8176.2191 -8176.2191 261.30987 261.30987 23347.74 23347.74 -356.62631 -356.62631 27000 -8109.3953 -8109.3953 -8175.1444 -8175.1444 254.45568 254.45568 23318.615 23318.615 1743.7071 1743.7071 Loop time of 19.2242 on 1 procs for 1000 steps with 2000 atoms Performance: 4.494 ns/day, 5.340 hours/ns, 52.018 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.754 | 18.754 | 18.754 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11612 | 0.11612 | 0.11612 | 0.0 | 0.60 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.32123 | 0.32123 | 0.32123 | 0.0 | 1.67 Other | | 0.03328 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334694 ave 334694 max 334694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334694 Ave neighs/atom = 167.347 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.389171085798, Press = 1.42316802847706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8109.3953 -8109.3953 -8175.1444 -8175.1444 254.45568 254.45568 23318.615 23318.615 1743.7071 1743.7071 28000 -8111.9386 -8111.9386 -8175.8547 -8175.8547 247.36211 247.36211 23369.63 23369.63 -1774.2622 -1774.2622 Loop time of 19.8511 on 1 procs for 1000 steps with 2000 atoms Performance: 4.352 ns/day, 5.514 hours/ns, 50.375 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.268 | 19.268 | 19.268 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07609 | 0.07609 | 0.07609 | 0.0 | 0.38 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.41362 | 0.41362 | 0.41362 | 0.0 | 2.08 Other | | 0.09384 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334664 ave 334664 max 334664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334664 Ave neighs/atom = 167.332 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.477201766644, Press = 0.543502648188893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8111.9386 -8111.9386 -8175.8547 -8175.8547 247.36211 247.36211 23369.63 23369.63 -1774.2622 -1774.2622 29000 -8111.5319 -8111.5319 -8174.8352 -8174.8352 244.99044 244.99044 23359.753 23359.753 -965.39752 -965.39752 Loop time of 20.4117 on 1 procs for 1000 steps with 2000 atoms Performance: 4.233 ns/day, 5.670 hours/ns, 48.991 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.943 | 19.943 | 19.943 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09597 | 0.09597 | 0.09597 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35975 | 0.35975 | 0.35975 | 0.0 | 1.76 Other | | 0.01327 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334472 ave 334472 max 334472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334472 Ave neighs/atom = 167.236 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.533106157051, Press = -3.42687244294228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8111.5319 -8111.5319 -8174.8352 -8174.8352 244.99044 244.99044 23359.753 23359.753 -965.39752 -965.39752 30000 -8109.27 -8109.27 -8175.5883 -8175.5883 256.65847 256.65847 23298.492 23298.492 3370.6067 3370.6067 Loop time of 21.8298 on 1 procs for 1000 steps with 2000 atoms Performance: 3.958 ns/day, 6.064 hours/ns, 45.809 timesteps/s 29.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.46 | 21.46 | 21.46 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07643 | 0.07643 | 0.07643 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25992 | 0.25992 | 0.25992 | 0.0 | 1.19 Other | | 0.03349 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334406 ave 334406 max 334406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334406 Ave neighs/atom = 167.203 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.609327462173, Press = 1.38946091472286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8109.27 -8109.27 -8175.5883 -8175.5883 256.65847 256.65847 23298.492 23298.492 3370.6067 3370.6067 31000 -8109.452 -8109.452 -8175.1982 -8175.1982 254.44466 254.44466 23339.097 23339.097 457.06683 457.06683 Loop time of 22.8546 on 1 procs for 1000 steps with 2000 atoms Performance: 3.780 ns/day, 6.348 hours/ns, 43.755 timesteps/s 29.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.408 | 22.408 | 22.408 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078086 | 0.078086 | 0.078086 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27394 | 0.27394 | 0.27394 | 0.0 | 1.20 Other | | 0.0942 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334886 ave 334886 max 334886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334886 Ave neighs/atom = 167.443 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.611207811785, Press = -0.0385409937285606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8109.452 -8109.452 -8175.1982 -8175.1982 254.44466 254.44466 23339.097 23339.097 457.06683 457.06683 32000 -8113.2083 -8113.2083 -8176.4082 -8176.4082 244.5899 244.5899 23349.754 23349.754 -678.24235 -678.24235 Loop time of 23.3585 on 1 procs for 1000 steps with 2000 atoms Performance: 3.699 ns/day, 6.488 hours/ns, 42.811 timesteps/s 28.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.955 | 22.955 | 22.955 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10578 | 0.10578 | 0.10578 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.28228 | 0.28228 | 0.28228 | 0.0 | 1.21 Other | | 0.015 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334556 ave 334556 max 334556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334556 Ave neighs/atom = 167.278 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.586770321174, Press = -0.547973149839118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8113.2083 -8113.2083 -8176.4082 -8176.4082 244.5899 244.5899 23349.754 23349.754 -678.24235 -678.24235 33000 -8109.7792 -8109.7792 -8176.9326 -8176.9326 259.89052 259.89052 23343.018 23343.018 -36.640945 -36.640945 Loop time of 23.7463 on 1 procs for 1000 steps with 2000 atoms Performance: 3.638 ns/day, 6.596 hours/ns, 42.112 timesteps/s 27.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.251 | 23.251 | 23.251 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037443 | 0.037443 | 0.037443 | 0.0 | 0.16 Output | 0.02008 | 0.02008 | 0.02008 | 0.0 | 0.08 Modify | 0.42364 | 0.42364 | 0.42364 | 0.0 | 1.78 Other | | 0.01376 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334716 ave 334716 max 334716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334716 Ave neighs/atom = 167.358 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.498446329634, Press = -1.76690972235555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8109.7792 -8109.7792 -8176.9326 -8176.9326 259.89052 259.89052 23343.018 23343.018 -36.640945 -36.640945 34000 -8114.0442 -8114.0442 -8176.3192 -8176.3192 241.01083 241.01083 23299.53 23299.53 2628.4801 2628.4801 Loop time of 22.941 on 1 procs for 1000 steps with 2000 atoms Performance: 3.766 ns/day, 6.372 hours/ns, 43.590 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.465 | 22.465 | 22.465 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097462 | 0.097462 | 0.097462 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.33443 | 0.33443 | 0.33443 | 0.0 | 1.46 Other | | 0.0443 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334660 ave 334660 max 334660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334660 Ave neighs/atom = 167.33 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.445517942253, Press = 2.90719192840789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8114.0442 -8114.0442 -8176.3192 -8176.3192 241.01083 241.01083 23299.53 23299.53 2628.4801 2628.4801 35000 -8108.8204 -8108.8204 -8176.6806 -8176.6806 262.62615 262.62615 23380.89 23380.89 -2488.6898 -2488.6898 Loop time of 22.8386 on 1 procs for 1000 steps with 2000 atoms Performance: 3.783 ns/day, 6.344 hours/ns, 43.785 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.153 | 22.153 | 22.153 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14622 | 0.14622 | 0.14622 | 0.0 | 0.64 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.41522 | 0.41522 | 0.41522 | 0.0 | 1.82 Other | | 0.1237 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334768 ave 334768 max 334768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334768 Ave neighs/atom = 167.384 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.38362651739, Press = -0.0551716440982669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8108.8204 -8108.8204 -8176.6806 -8176.6806 262.62615 262.62615 23380.89 23380.89 -2488.6898 -2488.6898 36000 -8108.6841 -8108.6841 -8174.4295 -8174.4295 254.44141 254.44141 23325.063 23325.063 1233.4318 1233.4318 Loop time of 22.8954 on 1 procs for 1000 steps with 2000 atoms Performance: 3.774 ns/day, 6.360 hours/ns, 43.677 timesteps/s 28.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.381 | 22.381 | 22.381 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18634 | 0.18634 | 0.18634 | 0.0 | 0.81 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29486 | 0.29486 | 0.29486 | 0.0 | 1.29 Other | | 0.03333 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334574 ave 334574 max 334574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334574 Ave neighs/atom = 167.287 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.355787574963, Press = -1.60667553446074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8108.6841 -8108.6841 -8174.4295 -8174.4295 254.44141 254.44141 23325.063 23325.063 1233.4318 1233.4318 37000 -8110.862 -8110.862 -8176.3085 -8176.3085 253.28456 253.28456 23322.383 23322.383 1558.8056 1558.8056 Loop time of 21.445 on 1 procs for 1000 steps with 2000 atoms Performance: 4.029 ns/day, 5.957 hours/ns, 46.631 timesteps/s 30.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.042 | 21.042 | 21.042 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03599 | 0.03599 | 0.03599 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.35379 | 0.35379 | 0.35379 | 0.0 | 1.65 Other | | 0.0132 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334550 ave 334550 max 334550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334550 Ave neighs/atom = 167.275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.422719506993, Press = 1.47167744831293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8110.862 -8110.862 -8176.3085 -8176.3085 253.28456 253.28456 23322.383 23322.383 1558.8056 1558.8056 38000 -8107.9842 -8107.9842 -8173.3547 -8173.3547 252.99073 252.99073 23381.036 23381.036 -2221.2516 -2221.2516 Loop time of 22.3873 on 1 procs for 1000 steps with 2000 atoms Performance: 3.859 ns/day, 6.219 hours/ns, 44.668 timesteps/s 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.007 | 22.007 | 22.007 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10584 | 0.10584 | 0.10584 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21105 | 0.21105 | 0.21105 | 0.0 | 0.94 Other | | 0.06345 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334684 ave 334684 max 334684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334684 Ave neighs/atom = 167.342 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.442645276391, Press = -0.416588025081761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8107.9842 -8107.9842 -8173.3547 -8173.3547 252.99073 252.99073 23381.036 23381.036 -2221.2516 -2221.2516 39000 -8110.7721 -8110.7721 -8176.6815 -8176.6815 255.07614 255.07614 23338.083 23338.083 91.144068 91.144068 Loop time of 21.0413 on 1 procs for 1000 steps with 2000 atoms Performance: 4.106 ns/day, 5.845 hours/ns, 47.526 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.632 | 20.632 | 20.632 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15606 | 0.15606 | 0.15606 | 0.0 | 0.74 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.21978 | 0.21978 | 0.21978 | 0.0 | 1.04 Other | | 0.03306 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334194 ave 334194 max 334194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334194 Ave neighs/atom = 167.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.499381215892, Press = -0.796395052807536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8110.7721 -8110.7721 -8176.6815 -8176.6815 255.07614 255.07614 23338.083 23338.083 91.144068 91.144068 40000 -8109.3593 -8109.3593 -8176.2274 -8176.2274 258.78649 258.78649 23340.61 23340.61 148.09563 148.09563 Loop time of 19.0844 on 1 procs for 1000 steps with 2000 atoms Performance: 4.527 ns/day, 5.301 hours/ns, 52.399 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.77 | 18.77 | 18.77 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11619 | 0.11619 | 0.11619 | 0.0 | 0.61 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15437 | 0.15437 | 0.15437 | 0.0 | 0.81 Other | | 0.04327 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334670 ave 334670 max 334670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334670 Ave neighs/atom = 167.335 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.480610143592, Press = 0.291074812020345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8109.3593 -8109.3593 -8176.2274 -8176.2274 258.78649 258.78649 23340.61 23340.61 148.09563 148.09563 41000 -8111.0385 -8111.0385 -8176.4934 -8176.4934 253.31743 253.31743 23354.144 23354.144 -962.39437 -962.39437 Loop time of 20.3152 on 1 procs for 1000 steps with 2000 atoms Performance: 4.253 ns/day, 5.643 hours/ns, 49.224 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.962 | 19.962 | 19.962 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097213 | 0.097213 | 0.097213 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21279 | 0.21279 | 0.21279 | 0.0 | 1.05 Other | | 0.04362 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334608 ave 334608 max 334608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334608 Ave neighs/atom = 167.304 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.499285088483, Press = -0.331060266182073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8111.0385 -8111.0385 -8176.4934 -8176.4934 253.31743 253.31743 23354.144 23354.144 -962.39437 -962.39437 42000 -8108.5514 -8108.5514 -8173.8382 -8173.8382 252.66681 252.66681 23310.12 23310.12 2374.9798 2374.9798 Loop time of 20.0295 on 1 procs for 1000 steps with 2000 atoms Performance: 4.314 ns/day, 5.564 hours/ns, 49.926 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.697 | 19.697 | 19.697 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10354 | 0.10354 | 0.10354 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20204 | 0.20204 | 0.20204 | 0.0 | 1.01 Other | | 0.02715 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334470 ave 334470 max 334470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334470 Ave neighs/atom = 167.235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.526132208198, Press = -0.680094869770614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8108.5514 -8108.5514 -8173.8382 -8173.8382 252.66681 252.66681 23310.12 23310.12 2374.9798 2374.9798 43000 -8111.183 -8111.183 -8177.0333 -8177.0333 254.84728 254.84728 23352.47 23352.47 -754.59745 -754.59745 Loop time of 19.9587 on 1 procs for 1000 steps with 2000 atoms Performance: 4.329 ns/day, 5.544 hours/ns, 50.103 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.619 | 19.619 | 19.619 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13165 | 0.13165 | 0.13165 | 0.0 | 0.66 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17483 | 0.17483 | 0.17483 | 0.0 | 0.88 Other | | 0.03355 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334646 ave 334646 max 334646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334646 Ave neighs/atom = 167.323 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.515860896257, Press = 2.36072456422057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8111.183 -8111.183 -8177.0333 -8177.0333 254.84728 254.84728 23352.47 23352.47 -754.59745 -754.59745 44000 -8111.7245 -8111.7245 -8175.1439 -8175.1439 245.43942 245.43942 23365.593 23365.593 -1354.3432 -1354.3432 Loop time of 19.6705 on 1 procs for 1000 steps with 2000 atoms Performance: 4.392 ns/day, 5.464 hours/ns, 50.838 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.259 | 19.259 | 19.259 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097035 | 0.097035 | 0.097035 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28096 | 0.28096 | 0.28096 | 0.0 | 1.43 Other | | 0.03352 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334648 ave 334648 max 334648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334648 Ave neighs/atom = 167.324 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.48471652939, Press = -1.49268295860581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8111.7245 -8111.7245 -8175.1439 -8175.1439 245.43942 245.43942 23365.593 23365.593 -1354.3432 -1354.3432 45000 -8109.5361 -8109.5361 -8174.8865 -8174.8865 252.91303 252.91303 23312.643 23312.643 2179.3981 2179.3981 Loop time of 18.6297 on 1 procs for 1000 steps with 2000 atoms Performance: 4.638 ns/day, 5.175 hours/ns, 53.678 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.208 | 18.208 | 18.208 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095927 | 0.095927 | 0.095927 | 0.0 | 0.51 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27232 | 0.27232 | 0.27232 | 0.0 | 1.46 Other | | 0.05366 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334562 ave 334562 max 334562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334562 Ave neighs/atom = 167.281 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.419674502857, Press = -0.0928280030381633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8109.5361 -8109.5361 -8174.8865 -8174.8865 252.91303 252.91303 23312.643 23312.643 2179.3981 2179.3981 46000 -8112.8826 -8112.8826 -8176.3426 -8176.3426 245.59676 245.59676 23367.212 23367.212 -1605.923 -1605.923 Loop time of 17.5914 on 1 procs for 1000 steps with 2000 atoms Performance: 4.911 ns/day, 4.886 hours/ns, 56.846 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.246 | 17.246 | 17.246 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12183 | 0.12183 | 0.12183 | 0.0 | 0.69 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17037 | 0.17037 | 0.17037 | 0.0 | 0.97 Other | | 0.05342 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334660 ave 334660 max 334660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334660 Ave neighs/atom = 167.33 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.390007128051, Press = 0.878015318097763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8112.8826 -8112.8826 -8176.3426 -8176.3426 245.59676 245.59676 23367.212 23367.212 -1605.923 -1605.923 47000 -8110.9246 -8110.9246 -8177.1732 -8177.1732 256.38881 256.38881 23343.553 23343.553 -145.28266 -145.28266 Loop time of 18.126 on 1 procs for 1000 steps with 2000 atoms Performance: 4.767 ns/day, 5.035 hours/ns, 55.170 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.633 | 17.633 | 17.633 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066406 | 0.066406 | 0.066406 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.41269 | 0.41269 | 0.41269 | 0.0 | 2.28 Other | | 0.01358 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334538 ave 334538 max 334538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334538 Ave neighs/atom = 167.269 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.390532219185, Press = -0.950591611136461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8110.9246 -8110.9246 -8177.1732 -8177.1732 256.38881 256.38881 23343.553 23343.553 -145.28266 -145.28266 48000 -8112.2356 -8112.2356 -8175.9247 -8175.9247 246.48341 246.48341 23340.561 23340.561 150.40114 150.40114 Loop time of 17.0094 on 1 procs for 1000 steps with 2000 atoms Performance: 5.080 ns/day, 4.725 hours/ns, 58.791 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.626 | 16.626 | 16.626 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099137 | 0.099137 | 0.099137 | 0.0 | 0.58 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.25083 | 0.25083 | 0.25083 | 0.0 | 1.47 Other | | 0.03368 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334686 ave 334686 max 334686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334686 Ave neighs/atom = 167.343 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.424891104362, Press = 0.554810760576792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8112.2356 -8112.2356 -8175.9247 -8175.9247 246.48341 246.48341 23340.561 23340.561 150.40114 150.40114 49000 -8112.5175 -8112.5175 -8177.6949 -8177.6949 252.24336 252.24336 23347.987 23347.987 -566.50132 -566.50132 Loop time of 16.4702 on 1 procs for 1000 steps with 2000 atoms Performance: 5.246 ns/day, 4.575 hours/ns, 60.716 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.059 | 16.059 | 16.059 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13695 | 0.13695 | 0.13695 | 0.0 | 0.83 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2605 | 0.2605 | 0.2605 | 0.0 | 1.58 Other | | 0.01359 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334656 ave 334656 max 334656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334656 Ave neighs/atom = 167.328 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.400481842023, Press = -0.223523532268385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8112.5175 -8112.5175 -8177.6949 -8177.6949 252.24336 252.24336 23347.987 23347.987 -566.50132 -566.50132 50000 -8110.4135 -8110.4135 -8176.7286 -8176.7286 256.6463 256.6463 23332.415 23332.415 602.39519 602.39519 Loop time of 16.2368 on 1 procs for 1000 steps with 2000 atoms Performance: 5.321 ns/day, 4.510 hours/ns, 61.588 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.796 | 15.796 | 15.796 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096147 | 0.096147 | 0.096147 | 0.0 | 0.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.31147 | 0.31147 | 0.31147 | 0.0 | 1.92 Other | | 0.03352 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334866 ave 334866 max 334866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334866 Ave neighs/atom = 167.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.37863058899, Press = -0.0539692633288858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8110.4135 -8110.4135 -8176.7286 -8176.7286 256.6463 256.6463 23332.415 23332.415 602.39519 602.39519 51000 -8110.3727 -8110.3727 -8175.5603 -8175.5603 252.28275 252.28275 23368.435 23368.435 -2022.7504 -2022.7504 Loop time of 16.0587 on 1 procs for 1000 steps with 2000 atoms Performance: 5.380 ns/day, 4.461 hours/ns, 62.271 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.595 | 15.595 | 15.595 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075679 | 0.075679 | 0.075679 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33165 | 0.33165 | 0.33165 | 0.0 | 2.07 Other | | 0.0567 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334758 ave 334758 max 334758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334758 Ave neighs/atom = 167.379 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.325165882627, Press = 0.406471035317418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8110.3727 -8110.3727 -8175.5603 -8175.5603 252.28275 252.28275 23368.435 23368.435 -2022.7504 -2022.7504 52000 -8109.2556 -8109.2556 -8174.8267 -8174.8267 253.76693 253.76693 23336.14 23336.14 656.93517 656.93517 Loop time of 16.829 on 1 procs for 1000 steps with 2000 atoms Performance: 5.134 ns/day, 4.675 hours/ns, 59.421 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.415 | 16.415 | 16.415 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097421 | 0.097421 | 0.097421 | 0.0 | 0.58 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2332 | 0.2332 | 0.2332 | 0.0 | 1.39 Other | | 0.08374 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334580 ave 334580 max 334580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334580 Ave neighs/atom = 167.29 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.28999091542, Press = -2.32431375695335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8109.2556 -8109.2556 -8174.8267 -8174.8267 253.76693 253.76693 23336.14 23336.14 656.93517 656.93517 53000 -8113.5041 -8113.5041 -8176.7467 -8176.7467 244.75522 244.75522 23312.078 23312.078 1964.2424 1964.2424 Loop time of 16.373 on 1 procs for 1000 steps with 2000 atoms Performance: 5.277 ns/day, 4.548 hours/ns, 61.076 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.059 | 16.059 | 16.059 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056983 | 0.056983 | 0.056983 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22312 | 0.22312 | 0.22312 | 0.0 | 1.36 Other | | 0.03389 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334690 ave 334690 max 334690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334690 Ave neighs/atom = 167.345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.254342792891, Press = 1.31413388811413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8113.5041 -8113.5041 -8176.7467 -8176.7467 244.75522 244.75522 23312.078 23312.078 1964.2424 1964.2424 54000 -8110.4543 -8110.4543 -8175.4994 -8175.4994 251.73125 251.73125 23373.512 23373.512 -2169.214 -2169.214 Loop time of 16.2055 on 1 procs for 1000 steps with 2000 atoms Performance: 5.332 ns/day, 4.502 hours/ns, 61.708 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.911 | 15.911 | 15.911 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056148 | 0.056148 | 0.056148 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22496 | 0.22496 | 0.22496 | 0.0 | 1.39 Other | | 0.01378 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334792 ave 334792 max 334792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334792 Ave neighs/atom = 167.396 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.229858247834, Press = -0.355940060090264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8110.4543 -8110.4543 -8175.4994 -8175.4994 251.73125 251.73125 23373.512 23373.512 -2169.214 -2169.214 55000 -8107.8739 -8107.8739 -8174.3247 -8174.3247 257.17111 257.17111 23337.908 23337.908 770.96704 770.96704 Loop time of 15.7521 on 1 procs for 1000 steps with 2000 atoms Performance: 5.485 ns/day, 4.376 hours/ns, 63.484 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.429 | 15.429 | 15.429 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056662 | 0.056662 | 0.056662 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2124 | 0.2124 | 0.2124 | 0.0 | 1.35 Other | | 0.054 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334470 ave 334470 max 334470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334470 Ave neighs/atom = 167.235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 23343.7205350653 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0